CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186279_p0 (100822)

Formula C₃₈H₆₃O₈P

MW 678.88

InChIKey PZSXUCUWLNOTGE-HCXDKFGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 35

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 9.39

logP 10.3396

PSA 129.17

MR 196.578

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -446.67546

PM7_Total_Energy_ev -8059.15014

PM7_Electronic_Energy_ev -101785.26712

PM7_Dipole_Debye 1.08396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 601.63

PM7_COSMO_Volue_cubic_ang 942.02

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 8.993

PM7_Global_Hardness_ev 4.4965

PM7_Global_Softness_ev 0.2223951962637607

PM7_Chemical_Potential_ev -4.9745

PM7_Electronigativity_ev 4.9745

PM7_Back_Donation_Energy_ev -1.124125

PM7_Electrophilicity_ev 2.7516568720115644

OPENEYE_Name [(1~{R})-1-[[(~{Z})-pentadec-9-enoyl]oxymethyl]-2-phosphonooxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

SMILES C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)(O)O)CC=CCC=CCC

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

InChI 1/C38H63O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,25,27,36H,3-4,6,8-10,15-16,19,22-24,26,28-35H2,1-2H3,(H2,41,42,43)/f/h41-42H

InChI_3D 1S/C38H63O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,25,27,36H,3-4,6,8-10,15-16,19,22-24,26,28-35H2,1-2H3,(H2,41,42,43)/b7-5-,13-11-,14-12-,18-17-,21-20-,27-25-/t36-/m1/s1

AuxInfo 1/1/N:15,16,21,27,9,32,7,29,19,23,5,11,3,12,17,24,1,2,18,4,6,30,20,33,8,35,10,34,22,31,28,25,26,36,37,38,13,14,39,40,41,42,43,44,46,45,47/E:(41,42,43)/F:15,16,21,27,9,32,7,29,19,23,5,11,3,12,17,24,1,2,18,4,6,30,20,33,8,35,10,34,22,31,28,25,26,36,37,38,13,14,39,40,42,43,41,44,46,45,47/E:(41,42)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22s26;s23;s24;s25;s27s29;s30;s31;s33s34;;;s36s37;d13;d14;;;;s13s36;s14s38;s37;d41s42s43s46;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;s42;s43;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11,-12.7321,0;-11.866,-12.2321,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-2,6.9282,0;-11,-17.7321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11,-13.7321,0;-11.866,-11.2321,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-11,-16.7321,0;-7.5,-2.5981,0;-11,-14.7321,0;-11.866,-10.2321,0;-11.866,-6.2321,0;-11,-15.7321,0;-11.866,-9.2321,0;-11.866,-7.2321,0;-11.866,-8.2321,0;-11,-2.7321,0;-11,-.7321,0;-11,-1.7321,0;-12.7321,-3.7321,0;-10,-3.4641,0;-11,2.2679,0;-12,1.2679,0;-10,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-11,.2679,0;-11,1.2679,0;.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;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-10.567,-12.4821,0;-12.299,-12.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.5,-17.7321,0;-10.5,-17.7321,0;-11,-18.2321,0;-.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;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.5,-13.7321,0;-10.5,-13.7321,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.5,-16.7321,0;-11.5,-16.7321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.5,-14.7321,0;-10.5,-14.7321,0;-11.366,-10.2321,0;-12.366,-10.2321,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-10.5,-15.7321,0;-11.5,-15.7321,0;-11.366,-9.2321,0;-12.366,-9.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-11.366,-8.2321,0;-12.366,-8.2321,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-11.5,-1.7321,0;-12.25,1.701,0;-9.75,.8349,0;

Duplicates ChEBI186279_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186279_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186279_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186279_p0.sdf

Formula	C₃₈H₆₃O₈P
MW	678.88
InChIKey	PZSXUCUWLNOTGE-HCXDKFGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	35
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	9.39
logP	10.3396
PSA	129.17
MR	196.578
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-446.67546
PM7_Total_Energy_ev	-8059.15014
PM7_Electronic_Energy_ev	-101785.26712
PM7_Dipole_Debye	1.08396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	601.63
PM7_COSMO_Volue_cubic_ang	942.02
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	8.993
PM7_Global_Hardness_ev	4.4965
PM7_Global_Softness_ev	0.2223951962637607
PM7_Chemical_Potential_ev	-4.9745
PM7_Electronigativity_ev	4.9745
PM7_Back_Donation_Energy_ev	-1.124125
PM7_Electrophilicity_ev	2.7516568720115644
OPENEYE_Name	[(1~{R})-1-[[(~{Z})-pentadec-9-enoyl]oxymethyl]-2-phosphonooxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)(O)O)CC=CCC=CCC
Canonical_SMILES	CCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)COP(=O)(O)O
InChI	1/C38H63O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,25,27,36H,3-4,6,8-10,15-16,19,22-24,26,28-35H2,1-2H3,(H2,41,42,43)/f/h41-42H
InChI_3D	1S/C38H63O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,25,27,36H,3-4,6,8-10,15-16,19,22-24,26,28-35H2,1-2H3,(H2,41,42,43)/b7-5-,13-11-,14-12-,18-17-,21-20-,27-25-/t36-/m1/s1
AuxInfo	1/1/N:15,16,21,27,9,32,7,29,19,23,5,11,3,12,17,24,1,2,18,4,6,30,20,33,8,35,10,34,22,31,28,25,26,36,37,38,13,14,39,40,41,42,43,44,46,45,47/E:(41,42,43)/F:15,16,21,27,9,32,7,29,19,23,5,11,3,12,17,24,1,2,18,4,6,30,20,33,8,35,10,34,22,31,28,25,26,36,37,38,13,14,39,40,42,43,41,44,46,45,47/E:(41,42)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22s26;s23;s24;s25;s27s29;s30;s31;s33s34;;;s36s37;d13;d14;;;;s13s36;s14s38;s37;d41s42s43s46;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;s42;s43;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11,-12.7321,0;-11.866,-12.2321,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-2,6.9282,0;-11,-17.7321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11,-13.7321,0;-11.866,-11.2321,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-11,-16.7321,0;-7.5,-2.5981,0;-11,-14.7321,0;-11.866,-10.2321,0;-11.866,-6.2321,0;-11,-15.7321,0;-11.866,-9.2321,0;-11.866,-7.2321,0;-11.866,-8.2321,0;-11,-2.7321,0;-11,-.7321,0;-11,-1.7321,0;-12.7321,-3.7321,0;-10,-3.4641,0;-11,2.2679,0;-12,1.2679,0;-10,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-11,.2679,0;-11,1.2679,0;.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;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-10.567,-12.4821,0;-12.299,-12.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.5,-17.7321,0;-10.5,-17.7321,0;-11,-18.2321,0;-.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;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.5,-13.7321,0;-10.5,-13.7321,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.5,-16.7321,0;-11.5,-16.7321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.5,-14.7321,0;-10.5,-14.7321,0;-11.366,-10.2321,0;-12.366,-10.2321,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-10.5,-15.7321,0;-11.5,-15.7321,0;-11.366,-9.2321,0;-12.366,-9.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-11.366,-8.2321,0;-12.366,-8.2321,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-11.5,-1.7321,0;-12.25,1.701,0;-9.75,.8349,0;
Duplicates	ChEBI186279_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186279_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186279_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186279_p0.sdf