CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179926_s0_p7 (95844)

Formula C₃₇H₆₈NO₈P

MW 685.92

InChIKey UQHUDDVHEIGOTM-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 115

Rotat_Bonds 37

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.35

logP 9.1075

PSA 145.81

MR 197.081

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -481.02281

PM7_Total_Energy_ev -8190.68697

PM7_Electronic_Energy_ev -103391.41992

PM7_Dipole_Debye 9.18714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev 0.54

PM7_COSMO_Area_square_ang 625.34

PM7_COSMO_Volue_cubic_ang 946.06

PM7_Electron_Affinity_ev -0.54

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 9.208

PM7_Global_Hardness_ev 4.604

PM7_Global_Softness_ev 0.21720243266724587

PM7_Chemical_Potential_ev -4.064

PM7_Electronigativity_ev 4.064

PM7_Back_Donation_Energy_ev -1.151

PM7_Electrophilicity_ev 1.7936681146828843

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-3-tetradecanoyloxy-propyl] phosphate

SMILES C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CC=CCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,35H,3-4,6,8-10,12,14-15,18-34,38H2,1-2H3,(H,41,42)/f/h38H

InChI_3D 1S/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,35H,3-4,6,8-10,12,14-15,18-34,38H2,1-2H3,(H,41,42)/p+1/b7-5-,13-11-,17-16-/t35-/m1/s1

AuxInfo 1/1/N:9,10,13,17,5,21,3,25,11,28,1,30,2,32,12,4,6,14,31,18,29,22,27,26,23,24,19,20,15,16,33,34,35,36,37,7,8,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5s9;s6;s7;s8;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23;s25;s27;s28;s29;s30s31;;s33;;;s35s36;s33;d7;d8;;;s7s35;s8s37;s34;s36;d41s42s45s46;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s38;s38;s38;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-13.366,-.0981,0;-11,-1.7321,0;-1.5,4.3301,0;-13.366,12.9019,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.366,.9019,0;-10,-1.7321,0;-13.366,11.9019,0;-5,-1.7321,0;-13.366,1.9019,0;-9,-1.7321,0;-13.366,10.9019,0;-6,-1.7321,0;-13.366,2.9019,0;-8,-1.7321,0;-13.366,9.9019,0;-7,-1.7321,0;-13.366,3.9019,0;-13.366,8.9019,0;-13.366,4.9019,0;-13.366,7.9019,0;-13.366,5.9019,0;-13.366,6.9019,0;-12.5,-8.5981,0;-12.5,-7.5981,0;-12.5,-1.5981,0;-12.5,-3.5981,0;-12.5,-2.5981,0;-12.5,-9.5981,0;-14.232,-.5981,0;-11.5,-.866,0;-11.5,-5.5981,0;-13.5,-5.5981,0;-12.5,-.5981,0;-11.5,-2.5981,0;-12.5,-6.5981,0;-12.5,-4.5981,0;-12.5,-5.5981,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13.866,12.9019,0;-12.866,12.9019,0;-13.366,13.4019,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-2.2321,0;-4,-1.2321,0;-13.866,.9019,0;-12.866,.9019,0;-10,-1.2321,0;-10,-2.232,0;-12.866,11.9019,0;-13.866,11.9019,0;-5,-2.2321,0;-5,-1.2321,0;-13.866,1.9019,0;-12.866,1.9019,0;-9,-1.2321,0;-9,-2.2321,0;-12.866,10.9019,0;-13.866,10.9019,0;-6,-2.2321,0;-6,-1.2321,0;-13.866,2.9019,0;-12.866,2.9019,0;-8,-1.2321,0;-8,-2.2321,0;-12.866,9.9019,0;-13.866,9.9019,0;-7,-2.2321,0;-7,-1.2321,0;-13.866,3.9019,0;-12.866,3.9019,0;-12.866,8.9019,0;-13.866,8.9019,0;-13.866,4.9019,0;-12.866,4.9019,0;-12.866,7.9019,0;-13.866,7.9019,0;-13.866,5.9019,0;-12.866,5.9019,0;-12.866,6.9019,0;-13.866,6.9019,0;-12,-8.5981,0;-13,-8.5981,0;-13,-7.5981,0;-12,-7.5981,0;-13,-1.5981,0;-12,-1.5981,0;-12,-3.5981,0;-13,-3.5981,0;-13,-2.5981,0;-12,-9.5981,0;-13,-9.5981,0;-12.5,-10.0981,0;

Duplicates ChEBI179926_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179926_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179926_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179926_s0_p7.sdf

Formula	C₃₇H₆₈NO₈P
MW	685.92
InChIKey	UQHUDDVHEIGOTM-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	115
Rotat_Bonds	37
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.35
logP	9.1075
PSA	145.81
MR	197.081
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-481.02281
PM7_Total_Energy_ev	-8190.68697
PM7_Electronic_Energy_ev	-103391.41992
PM7_Dipole_Debye	9.18714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	0.54
PM7_COSMO_Area_square_ang	625.34
PM7_COSMO_Volue_cubic_ang	946.06
PM7_Electron_Affinity_ev	-0.54
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	9.208
PM7_Global_Hardness_ev	4.604
PM7_Global_Softness_ev	0.21720243266724587
PM7_Chemical_Potential_ev	-4.064
PM7_Electronigativity_ev	4.064
PM7_Back_Donation_Energy_ev	-1.151
PM7_Electrophilicity_ev	1.7936681146828843
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-3-tetradecanoyloxy-propyl] phosphate
SMILES	C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CC=CCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,35H,3-4,6,8-10,12,14-15,18-34,38H2,1-2H3,(H,41,42)/f/h38H
InChI_3D	1S/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,35H,3-4,6,8-10,12,14-15,18-34,38H2,1-2H3,(H,41,42)/p+1/b7-5-,13-11-,17-16-/t35-/m1/s1
AuxInfo	1/1/N:9,10,13,17,5,21,3,25,11,28,1,30,2,32,12,4,6,14,31,18,29,22,27,26,23,24,19,20,15,16,33,34,35,36,37,7,8,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5s9;s6;s7;s8;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23;s25;s27;s28;s29;s30s31;;s33;;;s35s36;s33;d7;d8;;;s7s35;s8s37;s34;s36;d41s42s45s46;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s38;s38;s38;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-13.366,-.0981,0;-11,-1.7321,0;-1.5,4.3301,0;-13.366,12.9019,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.366,.9019,0;-10,-1.7321,0;-13.366,11.9019,0;-5,-1.7321,0;-13.366,1.9019,0;-9,-1.7321,0;-13.366,10.9019,0;-6,-1.7321,0;-13.366,2.9019,0;-8,-1.7321,0;-13.366,9.9019,0;-7,-1.7321,0;-13.366,3.9019,0;-13.366,8.9019,0;-13.366,4.9019,0;-13.366,7.9019,0;-13.366,5.9019,0;-13.366,6.9019,0;-12.5,-8.5981,0;-12.5,-7.5981,0;-12.5,-1.5981,0;-12.5,-3.5981,0;-12.5,-2.5981,0;-12.5,-9.5981,0;-14.232,-.5981,0;-11.5,-.866,0;-11.5,-5.5981,0;-13.5,-5.5981,0;-12.5,-.5981,0;-11.5,-2.5981,0;-12.5,-6.5981,0;-12.5,-4.5981,0;-12.5,-5.5981,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13.866,12.9019,0;-12.866,12.9019,0;-13.366,13.4019,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-2.2321,0;-4,-1.2321,0;-13.866,.9019,0;-12.866,.9019,0;-10,-1.2321,0;-10,-2.232,0;-12.866,11.9019,0;-13.866,11.9019,0;-5,-2.2321,0;-5,-1.2321,0;-13.866,1.9019,0;-12.866,1.9019,0;-9,-1.2321,0;-9,-2.2321,0;-12.866,10.9019,0;-13.866,10.9019,0;-6,-2.2321,0;-6,-1.2321,0;-13.866,2.9019,0;-12.866,2.9019,0;-8,-1.2321,0;-8,-2.2321,0;-12.866,9.9019,0;-13.866,9.9019,0;-7,-2.2321,0;-7,-1.2321,0;-13.866,3.9019,0;-12.866,3.9019,0;-12.866,8.9019,0;-13.866,8.9019,0;-13.866,4.9019,0;-12.866,4.9019,0;-12.866,7.9019,0;-13.866,7.9019,0;-13.866,5.9019,0;-12.866,5.9019,0;-12.866,6.9019,0;-13.866,6.9019,0;-12,-8.5981,0;-13,-8.5981,0;-13,-7.5981,0;-12,-7.5981,0;-13,-1.5981,0;-12,-1.5981,0;-12,-3.5981,0;-13,-3.5981,0;-13,-2.5981,0;-12,-9.5981,0;-13,-9.5981,0;-12.5,-10.0981,0;
Duplicates	ChEBI179926_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179926_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179926_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179926_s0_p7.sdf