CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187351_s0_p7 (101780)

Formula C₄₃H₇₄NO₈P

MW 764.03

InChIKey HHFGUIMMEZWSMH-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 40

Unbranched_Chain 19

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 9.94

logP 10.7761

PSA 145.81

MR 224.501

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.55212

PM7_Total_Energy_ev -9006.76646

PM7_Electronic_Energy_ev -125425.13726

PM7_Dipole_Debye 11.56939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev 0.277

PM7_COSMO_Area_square_ang 660.8

PM7_COSMO_Volue_cubic_ang 1098.49

PM7_Electron_Affinity_ev -0.277

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 9.315

PM7_Global_Hardness_ev 4.6575

PM7_Global_Softness_ev 0.2147074610842727

PM7_Chemical_Potential_ev -4.3805

PM7_Electronigativity_ev 4.3805

PM7_Back_Donation_Energy_ev -1.164375

PM7_Electrophilicity_ev 2.059987144390768

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] phosphate

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

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

InChI 1/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,41H,3-5,7,9-10,15-16,20,24-40,44H2,1-2H3,(H,47,48)/f/h44H

InChI_3D 1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,41H,3-5,7,9-10,15-16,20,24-40,44H2,1-2H3,(H,47,48)/p+1/b8-6-,13-11-,14-12-,19-17-,21-18-,23-22-/t41-/m1/s1

AuxInfo 1/1/N:16,15,27,21,33,9,28,5,22,17,10,1,6,2,19,18,3,7,4,20,11,8,12,24,23,30,29,35,34,38,36,37,31,32,25,26,39,40,41,42,43,13,14,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;w5;w6;w7;w8;;;;;s1s5;s2s7;s3s6;s4s8;s9s15;s10;s12;s11;s13;s14;s16;s22;s23;s24;s25;s26;s27s28;s29;s30;s31s34;s32;s35s37;;s39;;;s41s42;s39;d13;d14;;;s13s41;s14s43;s40;s42;d47s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;-11.634,9.9019,0;-12.5,9.4019,0;-1,1.7321,0;-11.634,11.9019,0;-2.5,-.866,0;-12.5,7.4019,0;-.5,2.5981,0;-10.768,12.4019,0;-3,-1.7321,0;-13.366,6.9019,0;-13.366,-.0981,0;-11,-1.7321,0;-1.5,4.3301,0;-10.768,17.4019,0;-.5,.866,0;-1.5,-.866,0;-11.634,10.9019,0;-12.5,8.4019,0;-1,3.4641,0;-10.768,13.4019,0;-13.366,5.9019,0;-4,-1.7321,0;-13.366,.9019,0;-10,-1.7321,0;-10.768,16.4019,0;-10.768,14.4019,0;-13.366,4.9019,0;-5,-1.7321,0;-13.366,1.9019,0;-9,-1.7321,0;-10.768,15.4019,0;-13.366,3.9019,0;-6,-1.7321,0;-13.366,2.9019,0;-8,-1.7321,0;-7,-1.7321,0;-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;-11.201,9.6519,0;-12.933,9.6519,0;-1.5,1.7321,0;-12.067,12.1519,0;-2.75,-.433,0;-12.067,7.1519,0;0,2.5981,0;-10.3349,12.1519,0;-2.75,-2.1651,0;-13.799,7.1519,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-11.268,17.4019,0;-10.268,17.4019,0;-10.768,17.9019,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-12.134,10.9019,0;-11.134,10.9019,0;-12,8.4019,0;-13,8.4019,0;-1.433,3.2141,0;-.567,3.7141,0;-11.268,13.4019,0;-10.268,13.4019,0;-12.866,5.9019,0;-13.866,5.9019,0;-4,-2.2321,0;-4,-1.2321,0;-13.866,.9019,0;-12.866,.9019,0;-10,-1.2321,0;-10,-2.232,0;-10.268,16.4019,0;-11.268,16.4019,0;-11.268,14.4019,0;-10.268,14.4019,0;-12.866,4.9019,0;-13.866,4.9019,0;-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;-10.268,15.4019,0;-11.268,15.4019,0;-12.866,3.9019,0;-13.866,3.9019,0;-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;-7,-2.2321,0;-7,-1.2321,0;-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 ChEBI187351_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187351_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187351_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187351_s0_p7.sdf

Formula	C₄₃H₇₄NO₈P
MW	764.03
InChIKey	HHFGUIMMEZWSMH-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	40
Unbranched_Chain	19
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	9.94
logP	10.7761
PSA	145.81
MR	224.501
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.55212
PM7_Total_Energy_ev	-9006.76646
PM7_Electronic_Energy_ev	-125425.13726
PM7_Dipole_Debye	11.56939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	0.277
PM7_COSMO_Area_square_ang	660.8
PM7_COSMO_Volue_cubic_ang	1098.49
PM7_Electron_Affinity_ev	-0.277
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	9.315
PM7_Global_Hardness_ev	4.6575
PM7_Global_Softness_ev	0.2147074610842727
PM7_Chemical_Potential_ev	-4.3805
PM7_Electronigativity_ev	4.3805
PM7_Back_Donation_Energy_ev	-1.164375
PM7_Electrophilicity_ev	2.059987144390768
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[NH3+])CC=CCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,41H,3-5,7,9-10,15-16,20,24-40,44H2,1-2H3,(H,47,48)/f/h44H
InChI_3D	1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,41H,3-5,7,9-10,15-16,20,24-40,44H2,1-2H3,(H,47,48)/p+1/b8-6-,13-11-,14-12-,19-17-,21-18-,23-22-/t41-/m1/s1
AuxInfo	1/1/N:16,15,27,21,33,9,28,5,22,17,10,1,6,2,19,18,3,7,4,20,11,8,12,24,23,30,29,35,34,38,36,37,31,32,25,26,39,40,41,42,43,13,14,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;w5;w6;w7;w8;;;;;s1s5;s2s7;s3s6;s4s8;s9s15;s10;s12;s11;s13;s14;s16;s22;s23;s24;s25;s26;s27s28;s29;s30;s31s34;s32;s35s37;;s39;;;s41s42;s39;d13;d14;;;s13s41;s14s43;s40;s42;d47s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;-11.634,9.9019,0;-12.5,9.4019,0;-1,1.7321,0;-11.634,11.9019,0;-2.5,-.866,0;-12.5,7.4019,0;-.5,2.5981,0;-10.768,12.4019,0;-3,-1.7321,0;-13.366,6.9019,0;-13.366,-.0981,0;-11,-1.7321,0;-1.5,4.3301,0;-10.768,17.4019,0;-.5,.866,0;-1.5,-.866,0;-11.634,10.9019,0;-12.5,8.4019,0;-1,3.4641,0;-10.768,13.4019,0;-13.366,5.9019,0;-4,-1.7321,0;-13.366,.9019,0;-10,-1.7321,0;-10.768,16.4019,0;-10.768,14.4019,0;-13.366,4.9019,0;-5,-1.7321,0;-13.366,1.9019,0;-9,-1.7321,0;-10.768,15.4019,0;-13.366,3.9019,0;-6,-1.7321,0;-13.366,2.9019,0;-8,-1.7321,0;-7,-1.7321,0;-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;-11.201,9.6519,0;-12.933,9.6519,0;-1.5,1.7321,0;-12.067,12.1519,0;-2.75,-.433,0;-12.067,7.1519,0;0,2.5981,0;-10.3349,12.1519,0;-2.75,-2.1651,0;-13.799,7.1519,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-11.268,17.4019,0;-10.268,17.4019,0;-10.768,17.9019,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-12.134,10.9019,0;-11.134,10.9019,0;-12,8.4019,0;-13,8.4019,0;-1.433,3.2141,0;-.567,3.7141,0;-11.268,13.4019,0;-10.268,13.4019,0;-12.866,5.9019,0;-13.866,5.9019,0;-4,-2.2321,0;-4,-1.2321,0;-13.866,.9019,0;-12.866,.9019,0;-10,-1.2321,0;-10,-2.232,0;-10.268,16.4019,0;-11.268,16.4019,0;-11.268,14.4019,0;-10.268,14.4019,0;-12.866,4.9019,0;-13.866,4.9019,0;-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;-10.268,15.4019,0;-11.268,15.4019,0;-12.866,3.9019,0;-13.866,3.9019,0;-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;-7,-2.2321,0;-7,-1.2321,0;-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	ChEBI187351_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187351_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187351_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187351_s0_p7.sdf