CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186278 (100821)

Formula C₃₆H₆₃O₈P

MW 654.86

InChIKey JJTAAOVLMNSQRB-SQBIMTKRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 107

Rotat_Bonds 35

Unbranched_Chain 17

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 9.71

logP 10.0074

PSA 129.17

MR 187.912

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -477.07414

PM7_Total_Energy_ev -7814.68868

PM7_Electronic_Energy_ev -91448.241

PM7_Dipole_Debye 3.96608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev -0.397

PM7_COSMO_Area_square_ang 664.72

PM7_COSMO_Volue_cubic_ang 947.26

PM7_Electron_Affinity_ev 0.397

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 9.134

PM7_Global_Hardness_ev 4.567

PM7_Global_Softness_ev 0.21896211955331726

PM7_Chemical_Potential_ev -4.964

PM7_Electronigativity_ev 4.964

PM7_Back_Donation_Energy_ev -1.14175

PM7_Electrophilicity_ev 2.6977552003503393

OPENEYE_Name [(2~{R})-2-[(~{Z})-pentadec-9-enoyl]oxy-3-phosphonooxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate

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

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

InChI 1/C36H63O8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,34H,3-4,6,8-10,15-16,19-33H2,1-2H3,(H2,39,40,41)/f/h39-40H

InChI_3D 1S/C36H63O8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,34H,3-4,6,8-10,15-16,19-33H2,1-2H3,(H2,39,40,41)/b7-5-,13-11-,14-12-,18-17-/t34-/m1/s1

AuxInfo 1/1/N:11,12,15,21,5,27,3,23,13,17,1,7,2,8,14,18,4,6,16,24,22,28,29,32,33,30,31,25,26,19,20,34,35,36,9,10,37,38,39,40,41,42,44,43,45/E:(39,40,41)/F:11,12,15,21,5,27,3,23,13,17,1,7,2,8,14,18,4,6,16,24,22,28,29,32,33,30,31,25,26,19,20,34,35,36,9,10,37,38,40,41,39,42,44,43,45/E:(39,40)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5s11;s6;s7;s8;s9;s10;s12;s16;s17;s18;s19;s20;s21s23;s22;s24;s25;s26;s28s30;s29s31;;;s34s35;d9;d10;;;;s9s34;s10s36;s35;d39s40s41s44;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s40;s41;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-13.5,9.134,0;-12.634,8.634,0;-11,-1.7321,0;-12.634,.634,0;-1.5,4.3301,0;-13.5,14.134,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.5,10.134,0;-12.634,7.634,0;-10,-1.7321,0;-12.634,1.634,0;-13.5,13.134,0;-5,-1.7321,0;-13.5,11.134,0;-12.634,6.634,0;-9,-1.7321,0;-12.634,2.634,0;-13.5,12.134,0;-6,-1.7321,0;-12.634,5.634,0;-8,-1.7321,0;-12.634,3.634,0;-7,-1.7321,0;-12.634,4.634,0;-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;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-13.933,8.884,0;-12.201,8.884,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13,14.134,0;-14,14.134,0;-13.5,14.634,0;-.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,-1.2321,0;-4,-2.2321,0;-13,10.134,0;-14,10.134,0;-13.134,7.634,0;-12.134,7.634,0;-10,-2.2321,0;-10,-1.2321,0;-12.134,1.634,0;-13.134,1.634,0;-14,13.134,0;-13,13.134,0;-5,-1.2321,0;-5,-2.2321,0;-13,11.134,0;-14,11.134,0;-13.134,6.634,0;-12.134,6.634,0;-9,-2.2321,0;-9,-1.2321,0;-12.134,2.634,0;-13.134,2.634,0;-14,12.134,0;-13,12.134,0;-6,-1.2321,0;-6,-2.2321,0;-13.134,5.634,0;-12.134,5.634,0;-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;-13.134,4.634,0;-12.134,4.634,0;-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 ChEBI186278

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186278.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186278.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186278.sdf

Formula	C₃₆H₆₃O₈P
MW	654.86
InChIKey	JJTAAOVLMNSQRB-SQBIMTKRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	107
Rotat_Bonds	35
Unbranched_Chain	17
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	9.71
logP	10.0074
PSA	129.17
MR	187.912
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-477.07414
PM7_Total_Energy_ev	-7814.68868
PM7_Electronic_Energy_ev	-91448.241
PM7_Dipole_Debye	3.96608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	-0.397
PM7_COSMO_Area_square_ang	664.72
PM7_COSMO_Volue_cubic_ang	947.26
PM7_Electron_Affinity_ev	0.397
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	9.134
PM7_Global_Hardness_ev	4.567
PM7_Global_Softness_ev	0.21896211955331726
PM7_Chemical_Potential_ev	-4.964
PM7_Electronigativity_ev	4.964
PM7_Back_Donation_Energy_ev	-1.14175
PM7_Electrophilicity_ev	2.6977552003503393
OPENEYE_Name	[(2~{R})-2-[(~{Z})-pentadec-9-enoyl]oxy-3-phosphonooxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILES	C(=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCC)CC=CCC
Canonical_SMILES	CCCCC/C=CCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChI	1/C36H63O8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,34H,3-4,6,8-10,15-16,19-33H2,1-2H3,(H2,39,40,41)/f/h39-40H
InChI_3D	1S/C36H63O8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,34H,3-4,6,8-10,15-16,19-33H2,1-2H3,(H2,39,40,41)/b7-5-,13-11-,14-12-,18-17-/t34-/m1/s1
AuxInfo	1/1/N:11,12,15,21,5,27,3,23,13,17,1,7,2,8,14,18,4,6,16,24,22,28,29,32,33,30,31,25,26,19,20,34,35,36,9,10,37,38,39,40,41,42,44,43,45/E:(39,40,41)/F:11,12,15,21,5,27,3,23,13,17,1,7,2,8,14,18,4,6,16,24,22,28,29,32,33,30,31,25,26,19,20,34,35,36,9,10,37,38,40,41,39,42,44,43,45/E:(39,40)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5s11;s6;s7;s8;s9;s10;s12;s16;s17;s18;s19;s20;s21s23;s22;s24;s25;s26;s28s30;s29s31;;;s34s35;d9;d10;;;;s9s34;s10s36;s35;d39s40s41s44;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s40;s41;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-13.5,9.134,0;-12.634,8.634,0;-11,-1.7321,0;-12.634,.634,0;-1.5,4.3301,0;-13.5,14.134,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.5,10.134,0;-12.634,7.634,0;-10,-1.7321,0;-12.634,1.634,0;-13.5,13.134,0;-5,-1.7321,0;-13.5,11.134,0;-12.634,6.634,0;-9,-1.7321,0;-12.634,2.634,0;-13.5,12.134,0;-6,-1.7321,0;-12.634,5.634,0;-8,-1.7321,0;-12.634,3.634,0;-7,-1.7321,0;-12.634,4.634,0;-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;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-13.933,8.884,0;-12.201,8.884,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13,14.134,0;-14,14.134,0;-13.5,14.634,0;-.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,-1.2321,0;-4,-2.2321,0;-13,10.134,0;-14,10.134,0;-13.134,7.634,0;-12.134,7.634,0;-10,-2.2321,0;-10,-1.2321,0;-12.134,1.634,0;-13.134,1.634,0;-14,13.134,0;-13,13.134,0;-5,-1.2321,0;-5,-2.2321,0;-13,11.134,0;-14,11.134,0;-13.134,6.634,0;-12.134,6.634,0;-9,-2.2321,0;-9,-1.2321,0;-12.134,2.634,0;-13.134,2.634,0;-14,12.134,0;-13,12.134,0;-6,-1.2321,0;-6,-2.2321,0;-13.134,5.634,0;-12.134,5.634,0;-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;-13.134,4.634,0;-12.134,4.634,0;-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	ChEBI186278
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186278.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186278.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186278.sdf