CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181401_s0 (96959)

Formula C₄₂H₈₃NO₈P

MW 761.09

InChIKey WTJKGGKOPKCXLL-XTFRFQOANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 135

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 134

Rotat_Bonds 42

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 13.34

logP 11.8

PSA 118.17

MR 220.474

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -422.78708

PM7_Total_Energy_ev -9003.62982

PM7_Electronic_Energy_ev -124789.78888

PM7_Dipole_Debye 9.3906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.5

PM7_LUMO_Energy_ev -3.602

PM7_COSMO_Area_square_ang 701.12

PM7_COSMO_Volue_cubic_ang 1120.04

PM7_Electron_Affinity_ev 3.602

PM7_Ionization_Energy_ev 11.5

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -7.551

PM7_Electronigativity_ev 7.551

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 7.2192455051911875

OPENEYE_Name 2-[[(2~{S})-3-hexadecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1/fC42H83NO8P/h46H/q+1

InChI_3D 1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1/b21-20-/t40-/m0/s1

AuxInfo 1/1/N:5,6,7,8,9,14,15,20,21,26,27,29,31,23,33,17,35,11,37,2,1,36,10,34,16,32,22,30,28,24,25,18,19,12,13,38,39,40,41,42,3,4,43,44,45,46,47,48,50,51,49,52/E:(3,4,5)(46,47)/F:5,6,7,8,9,14,15,20,21,26,27,29,31,23,33,17,35,11,37,2,1,36,10,34,16,32,22,30,28,24,25,18,19,12,13,38,39,40,41,42,3,4,43,44,45,47,46,48,50,51,49,52/E:(3,4,5)/CRV:43+1,47-1/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s26;s24;s27;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s7s8s9s38;d3;d4;;;s3s40;s4s42;s39;s41;d46s47s50s51;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;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;s47;/rC:;-.5,-.866,0;-2.9019,8.2942,0;-4,6.9282,0;-8.5,-.866,0;10.0885,15.7942,0;-10.5981,10.6244,0;-9.232,10.2583,0;-10.9641,9.2583,0;-.5,.866,0;-1.5,-.866,0;-2.0359,8.7942,0;-3.5,6.0622,0;-7.5,-.866,0;9.2224,15.2942,0;-1,1.7321,0;-2.5,-.866,0;-1.1699,9.2942,0;-3,5.1962,0;-6.5,-.866,0;8.3564,14.7942,0;-1.5,2.5981,0;-3.5,-.866,0;-.3038,9.7942,0;-2.5,4.3301,0;-5.5,-.866,0;7.4904,14.2942,0;-2,3.4641,0;-4.5,-.866,0;.5622,10.2942,0;6.6244,13.7942,0;1.4282,10.7942,0;5.7583,13.2942,0;2.2942,11.2942,0;4.8923,12.7942,0;3.1603,11.7942,0;4.0263,12.2942,0;-9.5981,8.8923,0;-9.0981,8.0263,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-10.0981,9.7583,0;-2.9019,7.2942,0;-3.5,7.7942,0;-8.9641,5.7942,0;-7.5981,5.4282,0;-3.7679,8.7942,0;-5,6.9282,0;-8.5981,7.1603,0;-7.232,6.7942,0;-8.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;10.3385,15.3612,0;9.8385,16.2272,0;10.5215,16.0442,0;-11.0311,10.3744,0;-10.1651,10.8744,0;-10.8481,11.0574,0;-8.982,9.8253,0;-9.482,10.6913,0;-8.799,10.5083,0;-11.2141,9.6913,0;-10.7141,8.8253,0;-11.3971,9.0083,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.7859,8.3612,0;-2.2859,9.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;8.9724,15.7272,0;9.4724,14.8612,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-.9199,8.8612,0;-1.4199,9.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;8.1064,15.2272,0;8.6064,14.3612,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-.0538,9.3612,0;-.5538,10.2272,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;7.2404,14.7272,0;7.7404,13.8612,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;.8122,9.8612,0;.3122,10.7272,0;6.3744,14.2272,0;6.8744,13.3612,0;1.6782,10.3612,0;1.1782,11.2272,0;5.5083,13.7272,0;6.0083,12.8612,0;2.5442,10.8612,0;2.0442,11.7272,0;4.6423,13.2272,0;5.1423,12.3612,0;3.4103,11.3612,0;2.9103,12.2272,0;3.7763,12.7272,0;4.2763,11.8612,0;-10.0311,8.6423,0;-9.1651,9.1423,0;-8.6651,8.2763,0;-9.5311,7.7763,0;-4.384,7.8612,0;-4.884,8.7272,0;-6.616,7.7272,0;-6.116,6.8612,0;-5.75,8.2272,0;-7.8481,4.9952,0;

Duplicates ChEBI181401_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181401_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181401_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181401_s0.sdf

Formula	C₄₂H₈₃NO₈P
MW	761.09
InChIKey	WTJKGGKOPKCXLL-XTFRFQOANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	135
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	134
Rotat_Bonds	42
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	13.34
logP	11.8
PSA	118.17
MR	220.474
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-422.78708
PM7_Total_Energy_ev	-9003.62982
PM7_Electronic_Energy_ev	-124789.78888
PM7_Dipole_Debye	9.3906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.5
PM7_LUMO_Energy_ev	-3.602
PM7_COSMO_Area_square_ang	701.12
PM7_COSMO_Volue_cubic_ang	1120.04
PM7_Electron_Affinity_ev	3.602
PM7_Ionization_Energy_ev	11.5
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-7.551
PM7_Electronigativity_ev	7.551
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	7.2192455051911875
OPENEYE_Name	2-[[(2~{S})-3-hexadecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1/fC42H83NO8P/h46H/q+1
InChI_3D	1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1/b21-20-/t40-/m0/s1
AuxInfo	1/1/N:5,6,7,8,9,14,15,20,21,26,27,29,31,23,33,17,35,11,37,2,1,36,10,34,16,32,22,30,28,24,25,18,19,12,13,38,39,40,41,42,3,4,43,44,45,46,47,48,50,51,49,52/E:(3,4,5)(46,47)/F:5,6,7,8,9,14,15,20,21,26,27,29,31,23,33,17,35,11,37,2,1,36,10,34,16,32,22,30,28,24,25,18,19,12,13,38,39,40,41,42,3,4,43,44,45,47,46,48,50,51,49,52/E:(3,4,5)/CRV:43+1,47-1/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s26;s24;s27;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s7s8s9s38;d3;d4;;;s3s40;s4s42;s39;s41;d46s47s50s51;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;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;s47;/rC:;-.5,-.866,0;-2.9019,8.2942,0;-4,6.9282,0;-8.5,-.866,0;10.0885,15.7942,0;-10.5981,10.6244,0;-9.232,10.2583,0;-10.9641,9.2583,0;-.5,.866,0;-1.5,-.866,0;-2.0359,8.7942,0;-3.5,6.0622,0;-7.5,-.866,0;9.2224,15.2942,0;-1,1.7321,0;-2.5,-.866,0;-1.1699,9.2942,0;-3,5.1962,0;-6.5,-.866,0;8.3564,14.7942,0;-1.5,2.5981,0;-3.5,-.866,0;-.3038,9.7942,0;-2.5,4.3301,0;-5.5,-.866,0;7.4904,14.2942,0;-2,3.4641,0;-4.5,-.866,0;.5622,10.2942,0;6.6244,13.7942,0;1.4282,10.7942,0;5.7583,13.2942,0;2.2942,11.2942,0;4.8923,12.7942,0;3.1603,11.7942,0;4.0263,12.2942,0;-9.5981,8.8923,0;-9.0981,8.0263,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-10.0981,9.7583,0;-2.9019,7.2942,0;-3.5,7.7942,0;-8.9641,5.7942,0;-7.5981,5.4282,0;-3.7679,8.7942,0;-5,6.9282,0;-8.5981,7.1603,0;-7.232,6.7942,0;-8.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;10.3385,15.3612,0;9.8385,16.2272,0;10.5215,16.0442,0;-11.0311,10.3744,0;-10.1651,10.8744,0;-10.8481,11.0574,0;-8.982,9.8253,0;-9.482,10.6913,0;-8.799,10.5083,0;-11.2141,9.6913,0;-10.7141,8.8253,0;-11.3971,9.0083,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.7859,8.3612,0;-2.2859,9.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;8.9724,15.7272,0;9.4724,14.8612,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-.9199,8.8612,0;-1.4199,9.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;8.1064,15.2272,0;8.6064,14.3612,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-.0538,9.3612,0;-.5538,10.2272,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;7.2404,14.7272,0;7.7404,13.8612,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;.8122,9.8612,0;.3122,10.7272,0;6.3744,14.2272,0;6.8744,13.3612,0;1.6782,10.3612,0;1.1782,11.2272,0;5.5083,13.7272,0;6.0083,12.8612,0;2.5442,10.8612,0;2.0442,11.7272,0;4.6423,13.2272,0;5.1423,12.3612,0;3.4103,11.3612,0;2.9103,12.2272,0;3.7763,12.7272,0;4.2763,11.8612,0;-10.0311,8.6423,0;-9.1651,9.1423,0;-8.6651,8.2763,0;-9.5311,7.7763,0;-4.384,7.8612,0;-4.884,8.7272,0;-6.616,7.7272,0;-6.116,6.8612,0;-5.75,8.2272,0;-7.8481,4.9952,0;
Duplicates	ChEBI181401_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181401_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181401_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181401_s0.sdf