CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187459_s0_p7 (101883)

Formula C₄₃H₈₆NO₇P

MW 760.13

InChIKey INIDTPCUHFMQHT-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 139

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 138

Rotat_Bonds 45

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 14.68

logP 12.7171

PSA 128.74

MR 226.671

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -480.36057

PM7_Total_Energy_ev -8875.929

PM7_Electronic_Energy_ev -115743.70196

PM7_Dipole_Debye 21.5616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.793

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 795.92

PM7_COSMO_Volue_cubic_ang 1124.67

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 7.793

PM7_Energy_Gap_ev 6.977

PM7_Global_Hardness_ev 3.4885

PM7_Global_Softness_ev 0.28665615594094884

PM7_Chemical_Potential_ev -4.3045

PM7_Electronigativity_ev 4.3045

PM7_Back_Donation_Energy_ev -0.872125

PM7_Electrophilicity_ev 2.655685860685108

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-docosanoyloxy-3-[(~{Z})-hexadec-1-enoxy]propyl] phosphate

SMILES C(=COCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)CO/C=CCCCCCCCCCCCCCC

InChI 1/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/f/h44H

InChI_3D 1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/p+1/b38-35-/t42-/m1/s1

AuxInfo 1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,29,28,32,30,34,26,36,38,37,35,33,31,22,27,18,23,14,19,10,15,6,11,1,7,39,2,40,41,42,43,3,44,45,46,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27;s29;s31;s32;s33;s34;s35;s36s37;;s39;;;s41s42;s39;d3;;;s2s41;s3s43;s40;s42;d46s47s50s51;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;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;s42;s43;s44;s44;s44;/rC:;-.5,-.866,0;-3.366,-1.0981,0;-7,12.1244,0;-21.5526,9.4019,0;-.5,.866,0;-4.2321,-.5981,0;-6.5,11.2583,0;-20.6865,8.9019,0;-1,1.7321,0;-5.0981,-.0981,0;-6,10.3923,0;-19.8205,8.4019,0;-1.5,2.5981,0;-5.9641,.4019,0;-5.5,9.5263,0;-18.9545,7.9019,0;-2,3.4641,0;-6.8301,.9019,0;-5,8.6603,0;-18.0885,7.4019,0;-2.5,4.3301,0;-7.6962,1.4019,0;-4.5,7.7942,0;-17.2224,6.9019,0;-3,5.1962,0;-8.5622,1.9019,0;-4,6.9282,0;-16.3564,6.4019,0;-3.5,6.0622,0;-9.4282,2.4019,0;-15.4904,5.9019,0;-10.2942,2.9019,0;-14.6244,5.4019,0;-11.1603,3.4019,0;-13.7583,4.9019,0;-12.0263,3.9019,0;-12.8923,4.4019,0;-5.5,-7.7942,0;-5,-6.9282,0;-2,-1.7321,0;-3,-3.4641,0;-2.5,-2.5981,0;-6,-8.6603,0;-2.5,-.5981,0;-4.866,-4.6962,0;-3.134,-5.6962,0;-1.5,-.866,0;-3.366,-2.0981,0;-4.5,-6.0622,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-21.8026,8.9689,0;-21.3026,9.8349,0;-21.9856,9.6519,0;-.933,.616,0;-.067,1.116,0;-3.9821,-.1651,0;-4.4821,-1.0311,0;-6.067,11.5083,0;-6.933,11.0083,0;-20.4365,9.3349,0;-20.9365,8.4689,0;-1.433,1.4821,0;-.567,1.9821,0;-4.8481,.3349,0;-5.3481,-.5311,0;-5.567,10.6423,0;-6.433,10.1423,0;-19.5705,8.8349,0;-20.0705,7.9689,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.7141,.8349,0;-6.2141,-.0311,0;-5.067,9.7763,0;-5.933,9.2763,0;-18.7045,8.3349,0;-19.2045,7.4689,0;-2.433,3.2141,0;-1.567,3.7141,0;-6.5801,1.3349,0;-7.0801,.4689,0;-4.567,8.9103,0;-5.433,8.4103,0;-17.8385,7.8349,0;-18.3385,6.9689,0;-2.933,4.0801,0;-2.067,4.5801,0;-7.4462,1.8349,0;-7.9462,.9689,0;-4.067,8.0442,0;-4.933,7.5442,0;-16.9724,7.3349,0;-17.4724,6.4689,0;-3.433,4.9462,0;-2.567,5.4462,0;-8.3122,2.3349,0;-8.8122,1.4689,0;-3.567,7.1782,0;-4.433,6.6782,0;-16.1064,6.8349,0;-16.6064,5.9689,0;-3.933,5.8122,0;-3.067,6.3122,0;-9.6782,1.9689,0;-9.1782,2.8349,0;-15.2404,6.3349,0;-15.7404,5.4689,0;-10.5442,2.4689,0;-10.0442,3.3349,0;-14.3744,5.8349,0;-14.8744,4.9689,0;-11.4103,2.9689,0;-10.9103,3.8349,0;-13.5083,5.3349,0;-14.0083,4.4689,0;-12.2763,3.4689,0;-11.7763,4.3349,0;-12.6423,4.8349,0;-13.1423,3.9689,0;-5.933,-7.5442,0;-5.067,-8.0442,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-2.067,-2.8481,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-6.25,-9.0933,0;

Duplicates ChEBI187459_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187459_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187459_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187459_s0_p7.sdf

Formula	C₄₃H₈₆NO₇P
MW	760.13
InChIKey	INIDTPCUHFMQHT-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	139
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	138
Rotat_Bonds	45
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	14.68
logP	12.7171
PSA	128.74
MR	226.671
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-480.36057
PM7_Total_Energy_ev	-8875.929
PM7_Electronic_Energy_ev	-115743.70196
PM7_Dipole_Debye	21.5616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.793
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	795.92
PM7_COSMO_Volue_cubic_ang	1124.67
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	7.793
PM7_Energy_Gap_ev	6.977
PM7_Global_Hardness_ev	3.4885
PM7_Global_Softness_ev	0.28665615594094884
PM7_Chemical_Potential_ev	-4.3045
PM7_Electronigativity_ev	4.3045
PM7_Back_Donation_Energy_ev	-0.872125
PM7_Electrophilicity_ev	2.655685860685108
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-docosanoyloxy-3-[(~{Z})-hexadec-1-enoxy]propyl] phosphate
SMILES	C(=COCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)CO/C=CCCCCCCCCCCCCCC
InChI	1/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/f/h44H
InChI_3D	1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/p+1/b38-35-/t42-/m1/s1
AuxInfo	1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,29,28,32,30,34,26,36,38,37,35,33,31,22,27,18,23,14,19,10,15,6,11,1,7,39,2,40,41,42,43,3,44,45,46,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27;s29;s31;s32;s33;s34;s35;s36s37;;s39;;;s41s42;s39;d3;;;s2s41;s3s43;s40;s42;d46s47s50s51;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;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;s42;s43;s44;s44;s44;/rC:;-.5,-.866,0;-3.366,-1.0981,0;-7,12.1244,0;-21.5526,9.4019,0;-.5,.866,0;-4.2321,-.5981,0;-6.5,11.2583,0;-20.6865,8.9019,0;-1,1.7321,0;-5.0981,-.0981,0;-6,10.3923,0;-19.8205,8.4019,0;-1.5,2.5981,0;-5.9641,.4019,0;-5.5,9.5263,0;-18.9545,7.9019,0;-2,3.4641,0;-6.8301,.9019,0;-5,8.6603,0;-18.0885,7.4019,0;-2.5,4.3301,0;-7.6962,1.4019,0;-4.5,7.7942,0;-17.2224,6.9019,0;-3,5.1962,0;-8.5622,1.9019,0;-4,6.9282,0;-16.3564,6.4019,0;-3.5,6.0622,0;-9.4282,2.4019,0;-15.4904,5.9019,0;-10.2942,2.9019,0;-14.6244,5.4019,0;-11.1603,3.4019,0;-13.7583,4.9019,0;-12.0263,3.9019,0;-12.8923,4.4019,0;-5.5,-7.7942,0;-5,-6.9282,0;-2,-1.7321,0;-3,-3.4641,0;-2.5,-2.5981,0;-6,-8.6603,0;-2.5,-.5981,0;-4.866,-4.6962,0;-3.134,-5.6962,0;-1.5,-.866,0;-3.366,-2.0981,0;-4.5,-6.0622,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;-21.8026,8.9689,0;-21.3026,9.8349,0;-21.9856,9.6519,0;-.933,.616,0;-.067,1.116,0;-3.9821,-.1651,0;-4.4821,-1.0311,0;-6.067,11.5083,0;-6.933,11.0083,0;-20.4365,9.3349,0;-20.9365,8.4689,0;-1.433,1.4821,0;-.567,1.9821,0;-4.8481,.3349,0;-5.3481,-.5311,0;-5.567,10.6423,0;-6.433,10.1423,0;-19.5705,8.8349,0;-20.0705,7.9689,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.7141,.8349,0;-6.2141,-.0311,0;-5.067,9.7763,0;-5.933,9.2763,0;-18.7045,8.3349,0;-19.2045,7.4689,0;-2.433,3.2141,0;-1.567,3.7141,0;-6.5801,1.3349,0;-7.0801,.4689,0;-4.567,8.9103,0;-5.433,8.4103,0;-17.8385,7.8349,0;-18.3385,6.9689,0;-2.933,4.0801,0;-2.067,4.5801,0;-7.4462,1.8349,0;-7.9462,.9689,0;-4.067,8.0442,0;-4.933,7.5442,0;-16.9724,7.3349,0;-17.4724,6.4689,0;-3.433,4.9462,0;-2.567,5.4462,0;-8.3122,2.3349,0;-8.8122,1.4689,0;-3.567,7.1782,0;-4.433,6.6782,0;-16.1064,6.8349,0;-16.6064,5.9689,0;-3.933,5.8122,0;-3.067,6.3122,0;-9.6782,1.9689,0;-9.1782,2.8349,0;-15.2404,6.3349,0;-15.7404,5.4689,0;-10.5442,2.4689,0;-10.0442,3.3349,0;-14.3744,5.8349,0;-14.8744,4.9689,0;-11.4103,2.9689,0;-10.9103,3.8349,0;-13.5083,5.3349,0;-14.0083,4.4689,0;-12.2763,3.4689,0;-11.7763,4.3349,0;-12.6423,4.8349,0;-13.1423,3.9689,0;-5.933,-7.5442,0;-5.067,-8.0442,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-2.067,-2.8481,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-6.25,-9.0933,0;
Duplicates	ChEBI187459_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187459_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187459_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187459_s0_p7.sdf