CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180053_s0_p7 (95975)

Formula C₄₄H₇₆NO₁₀P

MW 810.06

InChIKey PFKDWIRBJLFCOG-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 56

Number_Rings 2

Number_Bonds 134

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 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 10.39

logP 10.3403

PSA 172.09

MR 227.997

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -587.07761

PM7_Total_Energy_ev -9750.13907

PM7_Electronic_Energy_ev -136060.05531

PM7_Dipole_Debye 12.31648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev 0.259

PM7_COSMO_Area_square_ang 709.85

PM7_COSMO_Volue_cubic_ang 1112.2

PM7_Electron_Affinity_ev -0.259

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 8.813

PM7_Global_Hardness_ev 4.4065

PM7_Global_Softness_ev 0.22693747872461137

PM7_Chemical_Potential_ev -4.1475

PM7_Electronigativity_ev 4.1475

PM7_Back_Donation_Energy_ev -1.101625

PM7_Electrophilicity_ev 1.9518615965051629

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-[9-(3,4-dimethyl-5-propyl-2-furyl)nonanoyloxy]-2-[11-(3-methyl-5-pentyl-2-furyl)undecanoyloxy]propyl] phosphate

SMILES c1c(c(oc1CCCCC)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCc2c(c(c(o2)CCC)C)C)COP(=O)([O-])OCC[NH3+])C

Canonical_SMILES CCCCCc1cc(c(o1)CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCCCc1oc(c(c1C)C)CCC)C

InChI 1/C44H76NO10P/c1-6-8-19-25-38-32-35(3)40(53-38)26-20-15-11-9-10-12-18-23-29-44(47)54-39(34-52-56(48,49)51-31-30-45)33-50-43(46)28-22-17-14-13-16-21-27-42-37(5)36(4)41(55-42)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/f/h45H

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

AuxInfo 1/1/N:15,14,11,12,13,23,22,29,38,39,34,37,35,36,30,31,32,33,24,25,26,27,28,18,16,17,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,48,51,52,54,55,49,53,50,56/E:(48,49)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s14s18;s15;s16;s17;s19;s20;s21;s23s24;s25;s26;s27;s28;s30;s31;s32s35;s33;s34;s37s38;;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;s45;/rC:;1.0015,0,0;22.9601,2.836,0;22.1482,2.2496,0;-.3065,.9518,0;1.3133,.9518,0;22.6513,3.7871,0;21.3382,2.8386,0;12.7748,.0695,0;10.4921,1.818,0;1.5883,-.8097,0;23.9107,2.5256,0;22.1466,1.2496,0;24.4224,6.2084,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;23.2417,4.5942,0;20.3867,2.531,0;13.7262,.3772,0;10.1844,2.7695,0;23.832,5.4013,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;19.4352,2.2233,0;14.6777,.6848,0;9.8767,3.721,0;-3.1601,1.8777,0;4.1678,1.8749,0;18.4837,1.9156,0;15.6292,.9925,0;8.9252,3.4133,0;5.1193,2.1825,0;17.5322,1.6079,0;16.5807,1.3002,0;7.9737,3.1056,0;6.0707,2.4902,0;7.0222,2.7979,0;4.4206,-1.7218,0;5.3721,-1.4141,0;11.0811,.432,0;9.1781,-.1834,0;10.1296,.1243,0;3.4692,-2.0295,0;12.5655,-.9084,0;11.4699,1.6087,0;6.9674,.1527,0;.5008,1.5426,0;21.6509,3.7933,0;7.5828,-1.7503,0;12.0326,.7397,0;9.8219,1.0758,0;6.3236,-1.1065,0;8.2266,-.4911,0;7.2751,-.7988,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;23.7555,2.0503,0;24.0659,3.0009,0;24.386,2.3704,0;21.6466,1.2504,0;22.6466,1.2488,0;22.1458,.7496,0;24.826,5.9132,0;24.0189,6.5036,0;24.7176,6.612,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;23.6452,4.299,0;22.8381,4.8894,0;20.2328,3.0067,0;20.5405,2.0552,0;13.8801,-.0986,0;13.5724,.8529,0;10.6601,2.9233,0;9.7086,2.6156,0;23.4285,5.6965,0;24.2356,5.1061,0;-4.2655,1.7107,0;-4.5868,2.3406,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.3701,1.0914,0;3.0624,2.0429,0;19.2813,2.699,0;19.589,1.7475,0;14.8316,.2091,0;14.5239,1.1606,0;9.7229,4.1967,0;10.3524,3.8748,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.3216,1.3991,0;4.0139,2.3506,0;18.3298,2.3913,0;18.6375,1.4398,0;15.7831,.5168,0;15.4754,1.4683,0;8.7714,3.889,0;9.0791,2.9375,0;5.2731,1.7068,0;4.9654,2.6583,0;17.3784,2.0836,0;17.686,1.1322,0;16.7346,.8245,0;16.4269,1.776,0;7.8199,3.5813,0;8.1276,2.6298,0;6.2246,2.0145,0;5.9169,2.966,0;6.8684,3.2736,0;7.1761,2.3222,0;4.5745,-2.1976,0;4.2668,-1.2461,0;5.2183,-.9384,0;5.526,-1.8899,0;11.2349,-.0438,0;10.9272,.9077,0;9.0242,.2923,0;9.3319,-.6591,0;10.2834,-.3515,0;3.623,-2.5053,0;3.3153,-1.5538,0;2.9934,-2.1833,0;

Duplicates ChEBI180053_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180053_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180053_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180053_s0_p7.sdf

Formula	C₄₄H₇₆NO₁₀P
MW	810.06
InChIKey	PFKDWIRBJLFCOG-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	56
Number_Rings	2
Number_Bonds	134
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	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	10.39
logP	10.3403
PSA	172.09
MR	227.997
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-587.07761
PM7_Total_Energy_ev	-9750.13907
PM7_Electronic_Energy_ev	-136060.05531
PM7_Dipole_Debye	12.31648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	0.259
PM7_COSMO_Area_square_ang	709.85
PM7_COSMO_Volue_cubic_ang	1112.2
PM7_Electron_Affinity_ev	-0.259
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	8.813
PM7_Global_Hardness_ev	4.4065
PM7_Global_Softness_ev	0.22693747872461137
PM7_Chemical_Potential_ev	-4.1475
PM7_Electronigativity_ev	4.1475
PM7_Back_Donation_Energy_ev	-1.101625
PM7_Electrophilicity_ev	1.9518615965051629
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[9-(3,4-dimethyl-5-propyl-2-furyl)nonanoyloxy]-2-[11-(3-methyl-5-pentyl-2-furyl)undecanoyloxy]propyl] phosphate
SMILES	c1c(c(oc1CCCCC)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCc2c(c(c(o2)CCC)C)C)COP(=O)([O-])OCC[NH3+])C
Canonical_SMILES	CCCCCc1cc(c(o1)CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCCCc1oc(c(c1C)C)CCC)C
InChI	1/C44H76NO10P/c1-6-8-19-25-38-32-35(3)40(53-38)26-20-15-11-9-10-12-18-23-29-44(47)54-39(34-52-56(48,49)51-31-30-45)33-50-43(46)28-22-17-14-13-16-21-27-42-37(5)36(4)41(55-42)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/f/h45H
InChI_3D	1S/C44H76NO10P/c1-6-8-19-25-38-32-35(3)40(53-38)26-20-15-11-9-10-12-18-23-29-44(47)54-39(34-52-56(48,49)51-31-30-45)33-50-43(46)28-22-17-14-13-16-21-27-42-37(5)36(4)41(55-42)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/p+1/t39-/m1/s1
AuxInfo	1/1/N:15,14,11,12,13,23,22,29,38,39,34,37,35,36,30,31,32,33,24,25,26,27,28,18,16,17,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,48,51,52,54,55,49,53,50,56/E:(48,49)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s14s18;s15;s16;s17;s19;s20;s21;s23s24;s25;s26;s27;s28;s30;s31;s32s35;s33;s34;s37s38;;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;s45;/rC:;1.0015,0,0;22.9601,2.836,0;22.1482,2.2496,0;-.3065,.9518,0;1.3133,.9518,0;22.6513,3.7871,0;21.3382,2.8386,0;12.7748,.0695,0;10.4921,1.818,0;1.5883,-.8097,0;23.9107,2.5256,0;22.1466,1.2496,0;24.4224,6.2084,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;23.2417,4.5942,0;20.3867,2.531,0;13.7262,.3772,0;10.1844,2.7695,0;23.832,5.4013,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;19.4352,2.2233,0;14.6777,.6848,0;9.8767,3.721,0;-3.1601,1.8777,0;4.1678,1.8749,0;18.4837,1.9156,0;15.6292,.9925,0;8.9252,3.4133,0;5.1193,2.1825,0;17.5322,1.6079,0;16.5807,1.3002,0;7.9737,3.1056,0;6.0707,2.4902,0;7.0222,2.7979,0;4.4206,-1.7218,0;5.3721,-1.4141,0;11.0811,.432,0;9.1781,-.1834,0;10.1296,.1243,0;3.4692,-2.0295,0;12.5655,-.9084,0;11.4699,1.6087,0;6.9674,.1527,0;.5008,1.5426,0;21.6509,3.7933,0;7.5828,-1.7503,0;12.0326,.7397,0;9.8219,1.0758,0;6.3236,-1.1065,0;8.2266,-.4911,0;7.2751,-.7988,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;23.7555,2.0503,0;24.0659,3.0009,0;24.386,2.3704,0;21.6466,1.2504,0;22.6466,1.2488,0;22.1458,.7496,0;24.826,5.9132,0;24.0189,6.5036,0;24.7176,6.612,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;23.6452,4.299,0;22.8381,4.8894,0;20.2328,3.0067,0;20.5405,2.0552,0;13.8801,-.0986,0;13.5724,.8529,0;10.6601,2.9233,0;9.7086,2.6156,0;23.4285,5.6965,0;24.2356,5.1061,0;-4.2655,1.7107,0;-4.5868,2.3406,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.3701,1.0914,0;3.0624,2.0429,0;19.2813,2.699,0;19.589,1.7475,0;14.8316,.2091,0;14.5239,1.1606,0;9.7229,4.1967,0;10.3524,3.8748,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.3216,1.3991,0;4.0139,2.3506,0;18.3298,2.3913,0;18.6375,1.4398,0;15.7831,.5168,0;15.4754,1.4683,0;8.7714,3.889,0;9.0791,2.9375,0;5.2731,1.7068,0;4.9654,2.6583,0;17.3784,2.0836,0;17.686,1.1322,0;16.7346,.8245,0;16.4269,1.776,0;7.8199,3.5813,0;8.1276,2.6298,0;6.2246,2.0145,0;5.9169,2.966,0;6.8684,3.2736,0;7.1761,2.3222,0;4.5745,-2.1976,0;4.2668,-1.2461,0;5.2183,-.9384,0;5.526,-1.8899,0;11.2349,-.0438,0;10.9272,.9077,0;9.0242,.2923,0;9.3319,-.6591,0;10.2834,-.3515,0;3.623,-2.5053,0;3.3153,-1.5538,0;2.9934,-2.1833,0;
Duplicates	ChEBI180053_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180053_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180053_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180053_s0_p7.sdf