CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180051_s0_p0 (95970)

Formula C₄₄H₇₆NO₁₀P

MW 810.06

InChIKey IBLHROXOYXNZKK-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 56

Number_Rings 2

Number_Bonds 133

Rotat_Bonds 38

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 11.06

logP 11.7574

PSA 170.47

MR 226.74

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -584.15708

PM7_Total_Energy_ev -9750.51077

PM7_Electronic_Energy_ev -132233.9921

PM7_Dipole_Debye 4.2162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.297

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 753.31

PM7_COSMO_Volue_cubic_ang 1122.73

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 8.297

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -4.35

PM7_Electronigativity_ev 4.35

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 2.3970737268811755

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-pentyl-2-furyl)nonanoyloxy]propyl] 11-(3-methyl-5-propyl-2-furyl)undecanoate

SMILES c1c(c(oc1CCC)CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCc2c(c(c(o2)CCCCC)C)C)C

Canonical_SMILES CCCCCc1oc(c(c1C)C)CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCCCCCc1oc(cc1C)CCC

InChI 1/C44H76NO10P/c1-6-8-19-26-41-36(4)37(5)42(55-41)27-21-16-13-14-18-23-29-44(47)54-39(34-52-56(48,49)51-31-30-45)33-50-43(46)28-22-17-12-10-9-11-15-20-25-40-35(3)32-38(53-40)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/f/h48H

InChI_3D 1S/C44H76NO10P/c1-6-8-19-26-41-36(4)37(5)42(55-41)27-21-16-13-14-18-23-29-44(47)54-39(34-52-56(48,49)51-31-30-45)33-50-43(46)28-22-17-12-10-9-11-15-20-25-40-35(3)32-38(53-40)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/t39-/m1/s1

AuxInfo 1/1/N:15,14,11,12,13,23,22,29,38,39,34,36,35,37,30,31,32,33,25,24,26,27,28,16,17,18,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,48,51,52,54,55,49,53,50,56/E:(48,49)/F:15,14,11,12,13,23,22,29,38,39,34,36,35,37,30,31,32,33,25,24,26,27,28,16,17,18,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,51,48,52,54,55,49,53,50,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s14s16;s15;s17;s18;s19;s20;s21;s23s25;s24;s26;s27;s28;s30;s31;s32;s33s35;s34;s36s38;;s40;;;s42s43;s40;d9;d10;;s5s6;s7s8;;s9s42;s10s44;s41;s43;d48s51s54s55;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;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;s45;s45;s51;/rC:;1.0015,0,0;23.4314,3.7578,0;22.6195,3.1714,0;-.3065,.9518,0;1.3133,.9518,0;23.1226,4.7088,0;21.8095,3.7604,0;10.4921,1.818,0;13.2461,.9913,0;1.5883,-.8097,0;24.382,3.4473,0;22.6179,2.1714,0;-3.1601,1.8777,0;26.0745,8.7444,0;-1.2577,1.2604,0;2.2648,1.2595,0;23.7129,5.5159,0;20.858,3.4527,0;10.1844,2.7695,0;14.1975,1.2989,0;-2.2089,1.5691,0;25.4841,7.9373,0;3.2163,1.5672,0;24.3033,6.3231,0;19.9065,3.145,0;9.8767,3.721,0;15.149,1.6066,0;24.8937,7.1302,0;4.1678,1.8749,0;18.955,2.8374,0;8.9252,3.4133,0;16.1005,1.9143,0;5.1193,2.1825,0;18.0035,2.5297,0;7.9737,3.1056,0;17.052,2.222,0;6.0707,2.4902,0;7.0222,2.7979,0;15.8628,-2.2257,0;14.9113,-2.5334,0;11.7776,.6572,0;12.393,-1.2458,0;12.0853,-.2943,0;16.8143,-1.918,0;9.8219,1.0758,0;12.5039,1.6614,0;13.316,-4.1002,0;.5008,1.5426,0;22.1222,4.7151,0;12.0569,-3.4564,0;11.4699,1.6087,0;13.0368,.0134,0;13.9598,-2.8411,0;12.7007,-2.1973,0;13.0083,-3.1488,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;24.2268,2.972,0;24.5372,3.9226,0;24.8573,3.2921,0;22.1179,2.1722,0;23.1179,2.1706,0;22.6171,1.6714,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;26.478,8.4492,0;25.6709,9.0396,0;26.3697,9.148,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;24.1165,5.2208,0;23.3094,5.8111,0;21.0118,2.977,0;20.7041,3.9285,0;9.7086,2.6156,0;10.6601,2.9233,0;14.0437,1.7747,0;14.3514,.8232,0;-2.0546,2.0446,0;-2.3632,1.0935,0;25.0805,8.2325,0;25.8877,7.6421,0;3.0624,2.0429,0;3.3701,1.0914,0;24.7069,6.0279,0;23.8998,6.6183,0;20.0603,2.6693,0;19.7526,3.6208,0;10.3524,3.8748,0;9.7229,4.1967,0;14.9952,2.0824,0;15.3029,1.1309,0;24.4902,7.4254,0;25.2973,6.835,0;4.0139,2.3506,0;4.3216,1.3991,0;19.1088,2.3616,0;18.8012,3.3131,0;9.0791,2.9375,0;8.7714,3.889,0;15.9467,2.39,0;16.2544,1.4386,0;4.9654,2.6583,0;5.2731,1.7068,0;18.1573,2.0539,0;17.8497,3.0054,0;8.1276,2.6298,0;7.8199,3.5813,0;16.8982,2.6977,0;17.2059,1.7462,0;5.9169,2.966,0;6.2246,2.0145,0;7.1761,2.3222,0;6.8684,3.2736,0;15.709,-1.75,0;16.0166,-2.7014,0;15.0652,-3.0091,0;14.7575,-2.0576,0;11.3019,.5034,0;12.2533,.811,0;12.8687,-1.0919,0;11.9172,-1.3996,0;11.6095,-.4481,0;16.9189,-1.4291,0;17.1854,-2.2531,0;11.9522,-3.9454,0;

Duplicates ChEBI180051_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180051_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180051_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180051_s0_p0.sdf

Formula	C₄₄H₇₆NO₁₀P
MW	810.06
InChIKey	IBLHROXOYXNZKK-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	56
Number_Rings	2
Number_Bonds	133
Rotat_Bonds	38
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	11.06
logP	11.7574
PSA	170.47
MR	226.74
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-584.15708
PM7_Total_Energy_ev	-9750.51077
PM7_Electronic_Energy_ev	-132233.9921
PM7_Dipole_Debye	4.2162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.297
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	753.31
PM7_COSMO_Volue_cubic_ang	1122.73
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	8.297
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-4.35
PM7_Electronigativity_ev	4.35
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	2.3970737268811755
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-pentyl-2-furyl)nonanoyloxy]propyl] 11-(3-methyl-5-propyl-2-furyl)undecanoate
SMILES	c1c(c(oc1CCC)CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCc2c(c(c(o2)CCCCC)C)C)C
Canonical_SMILES	CCCCCc1oc(c(c1C)C)CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCCCCCc1oc(cc1C)CCC
InChI	1/C44H76NO10P/c1-6-8-19-26-41-36(4)37(5)42(55-41)27-21-16-13-14-18-23-29-44(47)54-39(34-52-56(48,49)51-31-30-45)33-50-43(46)28-22-17-12-10-9-11-15-20-25-40-35(3)32-38(53-40)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/f/h48H
InChI_3D	1S/C44H76NO10P/c1-6-8-19-26-41-36(4)37(5)42(55-41)27-21-16-13-14-18-23-29-44(47)54-39(34-52-56(48,49)51-31-30-45)33-50-43(46)28-22-17-12-10-9-11-15-20-25-40-35(3)32-38(53-40)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/t39-/m1/s1
AuxInfo	1/1/N:15,14,11,12,13,23,22,29,38,39,34,36,35,37,30,31,32,33,25,24,26,27,28,16,17,18,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,48,51,52,54,55,49,53,50,56/E:(48,49)/F:15,14,11,12,13,23,22,29,38,39,34,36,35,37,30,31,32,33,25,24,26,27,28,16,17,18,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,51,48,52,54,55,49,53,50,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s14s16;s15;s17;s18;s19;s20;s21;s23s25;s24;s26;s27;s28;s30;s31;s32;s33s35;s34;s36s38;;s40;;;s42s43;s40;d9;d10;;s5s6;s7s8;;s9s42;s10s44;s41;s43;d48s51s54s55;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;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;s45;s45;s51;/rC:;1.0015,0,0;23.4314,3.7578,0;22.6195,3.1714,0;-.3065,.9518,0;1.3133,.9518,0;23.1226,4.7088,0;21.8095,3.7604,0;10.4921,1.818,0;13.2461,.9913,0;1.5883,-.8097,0;24.382,3.4473,0;22.6179,2.1714,0;-3.1601,1.8777,0;26.0745,8.7444,0;-1.2577,1.2604,0;2.2648,1.2595,0;23.7129,5.5159,0;20.858,3.4527,0;10.1844,2.7695,0;14.1975,1.2989,0;-2.2089,1.5691,0;25.4841,7.9373,0;3.2163,1.5672,0;24.3033,6.3231,0;19.9065,3.145,0;9.8767,3.721,0;15.149,1.6066,0;24.8937,7.1302,0;4.1678,1.8749,0;18.955,2.8374,0;8.9252,3.4133,0;16.1005,1.9143,0;5.1193,2.1825,0;18.0035,2.5297,0;7.9737,3.1056,0;17.052,2.222,0;6.0707,2.4902,0;7.0222,2.7979,0;15.8628,-2.2257,0;14.9113,-2.5334,0;11.7776,.6572,0;12.393,-1.2458,0;12.0853,-.2943,0;16.8143,-1.918,0;9.8219,1.0758,0;12.5039,1.6614,0;13.316,-4.1002,0;.5008,1.5426,0;22.1222,4.7151,0;12.0569,-3.4564,0;11.4699,1.6087,0;13.0368,.0134,0;13.9598,-2.8411,0;12.7007,-2.1973,0;13.0083,-3.1488,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;24.2268,2.972,0;24.5372,3.9226,0;24.8573,3.2921,0;22.1179,2.1722,0;23.1179,2.1706,0;22.6171,1.6714,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;26.478,8.4492,0;25.6709,9.0396,0;26.3697,9.148,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;24.1165,5.2208,0;23.3094,5.8111,0;21.0118,2.977,0;20.7041,3.9285,0;9.7086,2.6156,0;10.6601,2.9233,0;14.0437,1.7747,0;14.3514,.8232,0;-2.0546,2.0446,0;-2.3632,1.0935,0;25.0805,8.2325,0;25.8877,7.6421,0;3.0624,2.0429,0;3.3701,1.0914,0;24.7069,6.0279,0;23.8998,6.6183,0;20.0603,2.6693,0;19.7526,3.6208,0;10.3524,3.8748,0;9.7229,4.1967,0;14.9952,2.0824,0;15.3029,1.1309,0;24.4902,7.4254,0;25.2973,6.835,0;4.0139,2.3506,0;4.3216,1.3991,0;19.1088,2.3616,0;18.8012,3.3131,0;9.0791,2.9375,0;8.7714,3.889,0;15.9467,2.39,0;16.2544,1.4386,0;4.9654,2.6583,0;5.2731,1.7068,0;18.1573,2.0539,0;17.8497,3.0054,0;8.1276,2.6298,0;7.8199,3.5813,0;16.8982,2.6977,0;17.2059,1.7462,0;5.9169,2.966,0;6.2246,2.0145,0;7.1761,2.3222,0;6.8684,3.2736,0;15.709,-1.75,0;16.0166,-2.7014,0;15.0652,-3.0091,0;14.7575,-2.0576,0;11.3019,.5034,0;12.2533,.811,0;12.8687,-1.0919,0;11.9172,-1.3996,0;11.6095,-.4481,0;16.9189,-1.4291,0;17.1854,-2.2531,0;11.9522,-3.9454,0;
Duplicates	ChEBI180051_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180051_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180051_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180051_s0_p0.sdf