CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187400 (101824)

Formula C₄₁H₆₉O₈P

MW 720.97

InChIKey RPXQURGPHHQRRD-XRZOXXFINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 118

Rotat_Bonds 38

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 10.87

logP 11.5099

PSA 129.17

MR 210.999

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.54109

PM7_Total_Energy_ev -8509.12892

PM7_Electronic_Energy_ev -109407.2186

PM7_Dipole_Debye 1.54968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.501

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 651.95

PM7_COSMO_Volue_cubic_ang 1034.95

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 9.501

PM7_Energy_Gap_ev 9.046

PM7_Global_Hardness_ev 4.523

PM7_Global_Softness_ev 0.22109219544550077

PM7_Chemical_Potential_ev -4.978

PM7_Electronigativity_ev 4.978

PM7_Back_Donation_Energy_ev -1.13075

PM7_Electrophilicity_ev 2.7393858058810525

OPENEYE_Name [(1~{R})-1-[[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxymethyl]-2-phosphonooxy-ethyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate

SMILES C(=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC=CCC=CCC=CCCCCC)CC=CCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC

InChI 1/C41H69O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24,39H,3-5,7,9-10,15-16,20,23,25-38H2,1-2H3,(H2,44,45,46)/f/h44-45H

InChI_3D 1S/C41H69O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24,39H,3-5,7,9-10,15-16,20,23,25-38H2,1-2H3,(H2,44,45,46)/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-/t39-/m1/s1

AuxInfo 1/1/N:16,15,27,21,33,9,28,5,22,17,10,1,6,2,19,18,3,7,4,20,11,8,24,12,30,23,35,29,38,34,36,37,31,32,25,26,39,40,41,13,14,42,43,44,45,46,47,49,48,50/E:(44,45,46)/F:16,15,27,21,33,9,28,5,22,17,10,1,6,2,19,18,3,7,4,20,11,8,24,12,30,23,35,29,38,34,36,37,31,32,25,26,39,40,41,13,14,42,43,45,46,44,47,49,48,50/E:(44,45)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32s34;s35s36;;;s39s40;d13;d14;;;;s13s39;s14s41;s40;d44s45s46s49;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;s45;s46;/rC:;-.5,-.866,0;-14.366,10.634,0;-13.5,10.134,0;-1,1.7321,0;-14.366,12.634,0;-2.5,-.866,0;-13.5,8.134,0;-.5,2.5981,0;-15.232,13.134,0;-3,-1.7321,0;-12.634,7.634,0;-11,-1.7321,0;-12.634,.634,0;-1.5,4.3301,0;-15.232,18.134,0;-.5,.866,0;-1.5,-.866,0;-14.366,11.634,0;-13.5,9.134,0;-1,3.4641,0;-15.232,14.134,0;-12.634,6.634,0;-4,-1.7321,0;-10,-1.7321,0;-12.634,1.634,0;-15.232,17.134,0;-15.232,15.134,0;-12.634,5.634,0;-5,-1.7321,0;-9,-1.7321,0;-12.634,2.634,0;-15.232,16.134,0;-12.634,4.634,0;-6,-1.7321,0;-8,-1.7321,0;-12.634,3.634,0;-7,-1.7321,0;-12.5,-.866,0;-14.5,-.866,0;-13.5,-.866,0;-11.5,-2.5981,0;-11.768,.134,0;-17.5,-.866,0;-16.5,-1.866,0;-16.5,.134,0;-11.5,-.866,0;-13.5,.134,0;-15.5,-.866,0;-16.5,-.866,0;.5,0,0;-.25,-1.299,0;-14.799,10.384,0;-13.067,10.384,0;-1.5,1.7321,0;-13.933,12.884,0;-2.75,-.433,0;-13.933,7.884,0;0,2.5981,0;-15.6651,12.884,0;-2.75,-2.1651,0;-12.201,7.884,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-14.732,18.134,0;-15.732,18.134,0;-15.232,18.634,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.866,11.634,0;-14.866,11.634,0;-14,9.134,0;-13,9.134,0;-1.433,3.2141,0;-.567,3.7141,0;-14.732,14.134,0;-15.732,14.134,0;-13.134,6.634,0;-12.134,6.634,0;-4,-1.2321,0;-4,-2.2321,0;-10,-2.2321,0;-10,-1.2321,0;-12.134,1.634,0;-13.134,1.634,0;-15.732,17.134,0;-14.732,17.134,0;-14.732,15.134,0;-15.732,15.134,0;-13.134,5.634,0;-12.134,5.634,0;-5,-1.2321,0;-5,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-12.134,2.634,0;-13.134,2.634,0;-15.732,16.134,0;-14.732,16.134,0;-13.134,4.634,0;-12.134,4.634,0;-6,-1.2321,0;-6,-2.2321,0;-8,-2.2321,0;-8,-1.2321,0;-12.134,3.634,0;-13.134,3.634,0;-7,-1.2321,0;-7,-2.2321,0;-12.5,-1.366,0;-12.5,-.366,0;-14.5,-.366,0;-14.5,-1.366,0;-13.5,-1.366,0;-16.933,-2.116,0;-16.067,.384,0;

Duplicates ChEBI187400

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187400.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187400.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187400.sdf

Formula	C₄₁H₆₉O₈P
MW	720.97
InChIKey	RPXQURGPHHQRRD-XRZOXXFINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	118
Rotat_Bonds	38
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	10.87
logP	11.5099
PSA	129.17
MR	210.999
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.54109
PM7_Total_Energy_ev	-8509.12892
PM7_Electronic_Energy_ev	-109407.2186
PM7_Dipole_Debye	1.54968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.501
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	651.95
PM7_COSMO_Volue_cubic_ang	1034.95
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	9.501
PM7_Energy_Gap_ev	9.046
PM7_Global_Hardness_ev	4.523
PM7_Global_Softness_ev	0.22109219544550077
PM7_Chemical_Potential_ev	-4.978
PM7_Electronigativity_ev	4.978
PM7_Back_Donation_Energy_ev	-1.13075
PM7_Electrophilicity_ev	2.7393858058810525
OPENEYE_Name	[(1~{R})-1-[[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxymethyl]-2-phosphonooxy-ethyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILES	C(=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC=CCC=CCC=CCCCCC)CC=CCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChI	1/C41H69O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24,39H,3-5,7,9-10,15-16,20,23,25-38H2,1-2H3,(H2,44,45,46)/f/h44-45H
InChI_3D	1S/C41H69O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24,39H,3-5,7,9-10,15-16,20,23,25-38H2,1-2H3,(H2,44,45,46)/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-/t39-/m1/s1
AuxInfo	1/1/N:16,15,27,21,33,9,28,5,22,17,10,1,6,2,19,18,3,7,4,20,11,8,24,12,30,23,35,29,38,34,36,37,31,32,25,26,39,40,41,13,14,42,43,44,45,46,47,49,48,50/E:(44,45,46)/F:16,15,27,21,33,9,28,5,22,17,10,1,6,2,19,18,3,7,4,20,11,8,24,12,30,23,35,29,38,34,36,37,31,32,25,26,39,40,41,13,14,42,43,45,46,44,47,49,48,50/E:(44,45)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32s34;s35s36;;;s39s40;d13;d14;;;;s13s39;s14s41;s40;d44s45s46s49;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;s45;s46;/rC:;-.5,-.866,0;-14.366,10.634,0;-13.5,10.134,0;-1,1.7321,0;-14.366,12.634,0;-2.5,-.866,0;-13.5,8.134,0;-.5,2.5981,0;-15.232,13.134,0;-3,-1.7321,0;-12.634,7.634,0;-11,-1.7321,0;-12.634,.634,0;-1.5,4.3301,0;-15.232,18.134,0;-.5,.866,0;-1.5,-.866,0;-14.366,11.634,0;-13.5,9.134,0;-1,3.4641,0;-15.232,14.134,0;-12.634,6.634,0;-4,-1.7321,0;-10,-1.7321,0;-12.634,1.634,0;-15.232,17.134,0;-15.232,15.134,0;-12.634,5.634,0;-5,-1.7321,0;-9,-1.7321,0;-12.634,2.634,0;-15.232,16.134,0;-12.634,4.634,0;-6,-1.7321,0;-8,-1.7321,0;-12.634,3.634,0;-7,-1.7321,0;-12.5,-.866,0;-14.5,-.866,0;-13.5,-.866,0;-11.5,-2.5981,0;-11.768,.134,0;-17.5,-.866,0;-16.5,-1.866,0;-16.5,.134,0;-11.5,-.866,0;-13.5,.134,0;-15.5,-.866,0;-16.5,-.866,0;.5,0,0;-.25,-1.299,0;-14.799,10.384,0;-13.067,10.384,0;-1.5,1.7321,0;-13.933,12.884,0;-2.75,-.433,0;-13.933,7.884,0;0,2.5981,0;-15.6651,12.884,0;-2.75,-2.1651,0;-12.201,7.884,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-14.732,18.134,0;-15.732,18.134,0;-15.232,18.634,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.866,11.634,0;-14.866,11.634,0;-14,9.134,0;-13,9.134,0;-1.433,3.2141,0;-.567,3.7141,0;-14.732,14.134,0;-15.732,14.134,0;-13.134,6.634,0;-12.134,6.634,0;-4,-1.2321,0;-4,-2.2321,0;-10,-2.2321,0;-10,-1.2321,0;-12.134,1.634,0;-13.134,1.634,0;-15.732,17.134,0;-14.732,17.134,0;-14.732,15.134,0;-15.732,15.134,0;-13.134,5.634,0;-12.134,5.634,0;-5,-1.2321,0;-5,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-12.134,2.634,0;-13.134,2.634,0;-15.732,16.134,0;-14.732,16.134,0;-13.134,4.634,0;-12.134,4.634,0;-6,-1.2321,0;-6,-2.2321,0;-8,-2.2321,0;-8,-1.2321,0;-12.134,3.634,0;-13.134,3.634,0;-7,-1.2321,0;-7,-2.2321,0;-12.5,-1.366,0;-12.5,-.366,0;-14.5,-.366,0;-14.5,-1.366,0;-13.5,-1.366,0;-16.933,-2.116,0;-16.067,.384,0;
Duplicates	ChEBI187400
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187400.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187400.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187400.sdf