CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185523_s0_p0 (100146)

Formula C₅₅H₉₈NO₁₀P

MW 964.35

InChIKey FVDDCINJXQVWTB-GGCBXABMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 165

Number_Heavy_Atoms 67

Number_Rings 2

Number_Bonds 166

Rotat_Bonds 47

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 11

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 16.19

logP 15.0892

PSA 147.69

MR 279.964

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -642.73937

PM7_Total_Energy_ev -11399.87758

PM7_Electronic_Energy_ev -169470.9348

PM7_Dipole_Debye 5.85632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.387

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 882.19

PM7_COSMO_Volue_cubic_ang 1383.38

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 8.387

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -4.3915

PM7_Electronigativity_ev 4.3915

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 2.4133740770867225

OPENEYE_Name [(2~{R})-3-[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxy-2-[13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoyloxy]propyl] 13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoate

SMILES c1(c(c(oc1CCCCC)CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C)C

Canonical_SMILES CCCCCc1oc(c(c1C)C)CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCc1oc(c(c1C)C)CCCCC)CO[P@](=O)(OCCN(C)C)O

InChI 1/C55H98NO10P/c1-9-11-29-35-50-45(3)47(5)52(65-50)37-31-25-21-17-13-15-19-23-27-33-39-54(57)61-43-49(44-63-67(59,60)62-42-41-56(7)8)64-55(58)40-34-28-24-20-16-14-18-22-26-32-38-53-48(6)46(4)51(66-53)36-30-12-10-2/h49H,9-44H2,1-8H3,(H,59,60)/f/h59H

InChI_3D 1S/C55H98NO10P/c1-9-11-29-35-50-45(3)47(5)52(65-50)37-31-25-21-17-13-15-19-23-27-33-39-54(57)61-43-49(44-63-67(59,60)62-42-41-56(7)8)64-55(58)40-34-28-24-20-16-14-18-22-26-32-38-53-48(6)46(4)51(66-53)36-30-12-10-2/h49H,9-44H2,1-8H3,(H,59,60)/t49-/m1/s1

AuxInfo 1/1/N:15,16,11,12,13,14,17,18,25,26,33,34,47,48,49,50,43,44,45,46,39,40,41,42,35,36,37,38,27,28,29,30,31,32,19,20,21,22,23,24,51,52,53,54,1,2,3,4,55,5,6,7,8,9,10,56,57,58,59,62,63,65,66,64,60,61,67/E:(7,8)(59,60)/F:15,16,11,12,13,14,17,18,25,26,33,34,47,48,49,50,43,44,45,46,39,40,41,42,35,36,37,38,27,28,29,30,31,32,19,20,21,22,23,24,51,52,53,54,1,2,3,4,55,5,6,7,8,9,10,56,57,58,62,59,63,65,66,64,60,61,67/E:(7,8)/rA:165cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;s1;s2;s3;s4;;;;;s5;s6;s7;s8;s9;s10;s15;s16;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s29;s30;s31;s32;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45s47;s46s48;;s51;;;s53s54;s17s18s51;d9;d10;;s5s7;s6s8;;s9s53;s10s55;s52;s54;d59s62s65s66;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s62;/rC:;10.5121,21.697,0;1.0015,0,0;11.0985,20.8851,0;-.3065,.9518,0;9.5611,21.3881,0;1.3133,.9518,0;10.5095,20.075,0;13.6827,4.9517,0;14.5094,7.7057,0;-.5888,-.8082,0;10.8225,22.6476,0;1.5883,-.8097,0;12.0985,20.8835,0;-3.8026,3.1375,0;5.5254,24.3401,0;18.0888,12.0161,0;16.4408,11.4832,0;-1.2577,1.2604,0;8.7539,21.9785,0;2.2648,1.2595,0;10.8172,19.1235,0;12.7312,4.644,0;14.2017,8.6572,0;-4.1112,2.1863,0;6.3326,23.7497,0;-2.2089,1.5691,0;7.9468,22.5689,0;3.2163,1.5672,0;11.1248,18.1721,0;11.7797,4.3363,0;13.894,9.6087,0;-3.1601,1.8777,0;7.1397,23.1593,0;4.1678,1.8749,0;11.4325,17.2206,0;10.8282,4.0286,0;13.5863,10.5601,0;5.1193,2.1825,0;11.7402,16.2691,0;9.8767,3.721,0;13.2786,11.5116,0;6.0707,2.4902,0;12.0479,15.3176,0;8.9252,3.4133,0;12.971,12.4631,0;7.0222,2.7979,0;12.3556,14.3661,0;7.9737,3.1056,0;12.6633,13.4146,0;17.7263,10.3224,0;18.034,9.3709,0;14.8434,6.2372,0;16.7464,6.8526,0;15.7949,6.5449,0;17.4186,11.2739,0;14.4249,4.2815,0;13.8392,6.9635,0;19.6009,7.7756,0;.5008,1.5426,0;9.5548,20.3878,0;18.9571,6.5165,0;13.8919,5.9295,0;15.4872,7.4964,0;18.3417,8.4194,0;17.6979,7.1603,0;18.6494,7.468,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;11.2978,22.4923,0;10.3472,22.8028,0;10.9778,23.1229,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;12.0977,20.3835,0;12.0993,21.3835,0;12.5985,20.8827,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;5.8206,24.7436,0;5.2303,23.9365,0;5.1219,24.6352,0;18.4599,11.681,0;17.7177,12.3512,0;18.4239,12.3872,0;16.5454,11.9721,0;16.3361,10.9943,0;15.9519,11.5878,0;-1.412,.7848,0;-1.1034,1.736,0;9.0491,22.3821,0;8.4587,21.575,0;2.1109,1.7352,0;2.4186,.7837,0;11.2929,19.2774,0;10.3414,18.9697,0;12.885,4.1683,0;12.5773,5.1197,0;14.6774,8.811,0;13.7259,8.5033,0;-4.2655,1.7107,0;-4.5868,2.3406,0;6.0374,23.3461,0;6.6278,24.1532,0;-2.3632,1.0935,0;-2.0546,2.0446,0;8.242,22.9725,0;7.6516,22.1653,0;3.0624,2.0429,0;3.3701,1.0914,0;11.6006,18.3259,0;10.6491,18.0182,0;11.9335,3.8606,0;11.6258,4.8121,0;13.4183,9.4548,0;14.3697,9.7625,0;-3.0057,2.3533,0;-3.3144,1.4021,0;6.8445,22.7557,0;7.4349,23.5629,0;4.0139,2.3506,0;4.3216,1.3991,0;11.9083,17.3744,0;10.9568,17.0667,0;10.982,3.5529,0;10.6743,4.5044,0;13.1106,10.4063,0;14.0621,10.714,0;4.9654,2.6583,0;5.2731,1.7068,0;12.216,16.4229,0;11.2645,16.1152,0;10.0305,3.2452,0;9.7229,4.1967,0;12.8029,11.3578,0;13.7544,11.6655,0;5.9169,2.966,0;6.2246,2.0145,0;12.5236,15.4714,0;11.5722,15.1637,0;9.0791,2.9375,0;8.7714,3.889,0;12.4952,12.3093,0;13.4467,12.617,0;6.8684,3.2736,0;7.1761,2.3222,0;12.8313,14.5199,0;11.8798,14.2123,0;8.1276,2.6298,0;7.8199,3.5813,0;12.1875,13.2608,0;13.139,13.5685,0;18.2021,10.4763,0;17.2506,10.1686,0;17.5583,9.2171,0;18.5098,9.5248,0;14.9973,5.7615,0;14.6896,6.713,0;16.5926,7.3283,0;16.9002,6.3768,0;15.9488,6.0692,0;19.446,6.4118,0;

Duplicates ChEBI185523_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185523_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185523_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185523_s0_p0.sdf

Formula	C₅₅H₉₈NO₁₀P
MW	964.35
InChIKey	FVDDCINJXQVWTB-GGCBXABMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	165
Number_Heavy_Atoms	67
Number_Rings	2
Number_Bonds	166
Rotat_Bonds	47
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	11
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	16.19
logP	15.0892
PSA	147.69
MR	279.964
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-642.73937
PM7_Total_Energy_ev	-11399.87758
PM7_Electronic_Energy_ev	-169470.9348
PM7_Dipole_Debye	5.85632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.387
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	882.19
PM7_COSMO_Volue_cubic_ang	1383.38
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	8.387
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-4.3915
PM7_Electronigativity_ev	4.3915
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	2.4133740770867225
OPENEYE_Name	[(2~{R})-3-[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxy-2-[13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoyloxy]propyl] 13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoate
SMILES	c1(c(c(oc1CCCCC)CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C)C
Canonical_SMILES	CCCCCc1oc(c(c1C)C)CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCc1oc(c(c1C)C)CCCCC)CO[P@](=O)(OCCN(C)C)O
InChI	1/C55H98NO10P/c1-9-11-29-35-50-45(3)47(5)52(65-50)37-31-25-21-17-13-15-19-23-27-33-39-54(57)61-43-49(44-63-67(59,60)62-42-41-56(7)8)64-55(58)40-34-28-24-20-16-14-18-22-26-32-38-53-48(6)46(4)51(66-53)36-30-12-10-2/h49H,9-44H2,1-8H3,(H,59,60)/f/h59H
InChI_3D	1S/C55H98NO10P/c1-9-11-29-35-50-45(3)47(5)52(65-50)37-31-25-21-17-13-15-19-23-27-33-39-54(57)61-43-49(44-63-67(59,60)62-42-41-56(7)8)64-55(58)40-34-28-24-20-16-14-18-22-26-32-38-53-48(6)46(4)51(66-53)36-30-12-10-2/h49H,9-44H2,1-8H3,(H,59,60)/t49-/m1/s1
AuxInfo	1/1/N:15,16,11,12,13,14,17,18,25,26,33,34,47,48,49,50,43,44,45,46,39,40,41,42,35,36,37,38,27,28,29,30,31,32,19,20,21,22,23,24,51,52,53,54,1,2,3,4,55,5,6,7,8,9,10,56,57,58,59,62,63,65,66,64,60,61,67/E:(7,8)(59,60)/F:15,16,11,12,13,14,17,18,25,26,33,34,47,48,49,50,43,44,45,46,39,40,41,42,35,36,37,38,27,28,29,30,31,32,19,20,21,22,23,24,51,52,53,54,1,2,3,4,55,5,6,7,8,9,10,56,57,58,62,59,63,65,66,64,60,61,67/E:(7,8)/rA:165cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;s1;s2;s3;s4;;;;;s5;s6;s7;s8;s9;s10;s15;s16;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s29;s30;s31;s32;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45s47;s46s48;;s51;;;s53s54;s17s18s51;d9;d10;;s5s7;s6s8;;s9s53;s10s55;s52;s54;d59s62s65s66;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s62;/rC:;10.5121,21.697,0;1.0015,0,0;11.0985,20.8851,0;-.3065,.9518,0;9.5611,21.3881,0;1.3133,.9518,0;10.5095,20.075,0;13.6827,4.9517,0;14.5094,7.7057,0;-.5888,-.8082,0;10.8225,22.6476,0;1.5883,-.8097,0;12.0985,20.8835,0;-3.8026,3.1375,0;5.5254,24.3401,0;18.0888,12.0161,0;16.4408,11.4832,0;-1.2577,1.2604,0;8.7539,21.9785,0;2.2648,1.2595,0;10.8172,19.1235,0;12.7312,4.644,0;14.2017,8.6572,0;-4.1112,2.1863,0;6.3326,23.7497,0;-2.2089,1.5691,0;7.9468,22.5689,0;3.2163,1.5672,0;11.1248,18.1721,0;11.7797,4.3363,0;13.894,9.6087,0;-3.1601,1.8777,0;7.1397,23.1593,0;4.1678,1.8749,0;11.4325,17.2206,0;10.8282,4.0286,0;13.5863,10.5601,0;5.1193,2.1825,0;11.7402,16.2691,0;9.8767,3.721,0;13.2786,11.5116,0;6.0707,2.4902,0;12.0479,15.3176,0;8.9252,3.4133,0;12.971,12.4631,0;7.0222,2.7979,0;12.3556,14.3661,0;7.9737,3.1056,0;12.6633,13.4146,0;17.7263,10.3224,0;18.034,9.3709,0;14.8434,6.2372,0;16.7464,6.8526,0;15.7949,6.5449,0;17.4186,11.2739,0;14.4249,4.2815,0;13.8392,6.9635,0;19.6009,7.7756,0;.5008,1.5426,0;9.5548,20.3878,0;18.9571,6.5165,0;13.8919,5.9295,0;15.4872,7.4964,0;18.3417,8.4194,0;17.6979,7.1603,0;18.6494,7.468,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;11.2978,22.4923,0;10.3472,22.8028,0;10.9778,23.1229,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;12.0977,20.3835,0;12.0993,21.3835,0;12.5985,20.8827,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;5.8206,24.7436,0;5.2303,23.9365,0;5.1219,24.6352,0;18.4599,11.681,0;17.7177,12.3512,0;18.4239,12.3872,0;16.5454,11.9721,0;16.3361,10.9943,0;15.9519,11.5878,0;-1.412,.7848,0;-1.1034,1.736,0;9.0491,22.3821,0;8.4587,21.575,0;2.1109,1.7352,0;2.4186,.7837,0;11.2929,19.2774,0;10.3414,18.9697,0;12.885,4.1683,0;12.5773,5.1197,0;14.6774,8.811,0;13.7259,8.5033,0;-4.2655,1.7107,0;-4.5868,2.3406,0;6.0374,23.3461,0;6.6278,24.1532,0;-2.3632,1.0935,0;-2.0546,2.0446,0;8.242,22.9725,0;7.6516,22.1653,0;3.0624,2.0429,0;3.3701,1.0914,0;11.6006,18.3259,0;10.6491,18.0182,0;11.9335,3.8606,0;11.6258,4.8121,0;13.4183,9.4548,0;14.3697,9.7625,0;-3.0057,2.3533,0;-3.3144,1.4021,0;6.8445,22.7557,0;7.4349,23.5629,0;4.0139,2.3506,0;4.3216,1.3991,0;11.9083,17.3744,0;10.9568,17.0667,0;10.982,3.5529,0;10.6743,4.5044,0;13.1106,10.4063,0;14.0621,10.714,0;4.9654,2.6583,0;5.2731,1.7068,0;12.216,16.4229,0;11.2645,16.1152,0;10.0305,3.2452,0;9.7229,4.1967,0;12.8029,11.3578,0;13.7544,11.6655,0;5.9169,2.966,0;6.2246,2.0145,0;12.5236,15.4714,0;11.5722,15.1637,0;9.0791,2.9375,0;8.7714,3.889,0;12.4952,12.3093,0;13.4467,12.617,0;6.8684,3.2736,0;7.1761,2.3222,0;12.8313,14.5199,0;11.8798,14.2123,0;8.1276,2.6298,0;7.8199,3.5813,0;12.1875,13.2608,0;13.139,13.5685,0;18.2021,10.4763,0;17.2506,10.1686,0;17.5583,9.2171,0;18.5098,9.5248,0;14.9973,5.7615,0;14.6896,6.713,0;16.5926,7.3283,0;16.9002,6.3768,0;15.9488,6.0692,0;19.446,6.4118,0;
Duplicates	ChEBI185523_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185523_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185523_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185523_s0_p0.sdf