CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186348 (100890)

Formula C₃₈H₆₄O₅

MW 600.92

InChIKey PLLMXNCPRYNDFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 106

Rotat_Bonds 33

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 10.39

logP 10.4466

PSA 72.83

MR 186.142

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.72325

PM7_Total_Energy_ev -7008.80044

PM7_Electronic_Energy_ev -80775.10006

PM7_Dipole_Debye 4.46401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev 0.854

PM7_COSMO_Area_square_ang 638.34

PM7_COSMO_Volue_cubic_ang 917.5

PM7_Electron_Affinity_ev -0.854

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 10.394

PM7_Global_Hardness_ev 5.197

PM7_Global_Softness_ev 0.19241870309794112

PM7_Chemical_Potential_ev -4.343

PM7_Electronigativity_ev 4.343

PM7_Back_Donation_Energy_ev -1.29925

PM7_Electrophilicity_ev 1.814667019434289

OPENEYE_Name [(1~{S})-1-[[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxymethyl]-2-hydroxy-ethyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate

SMILES C(=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCC)CC=CCC

Canonical_SMILES CCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO

InChI 1/C38H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,36,39H,3-4,6,8-9,14-15,20-35H2,1-2H3

InChI_3D 1S/C38H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,36,39H,3-4,6,8-9,14-15,20-35H2,1-2H3/b7-5-,12-10-,13-11-,18-16-,19-17-/t36-/m0/s1

AuxInfo 1/0/N:13,14,18,24,7,25,3,20,15,9,1,5,2,17,16,6,4,10,8,21,19,27,26,31,30,35,34,32,33,28,29,22,23,36,37,38,11,12,41,39,40,42,43/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;s1s3;s2s4;s5s6;s7s13;s8;s9;s10;s11;s12;s14;s20s24;s19;s21;s22;s23;s26;s27;s28;s29;s30s33;s31s32;;;s36s37;d11;d12;s36;s11s37;s12s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s37;s38;s41;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-12.5,12.134,0;-12.5,10.134,0;-.5,2.5981,0;-3,-1.7321,0;-13.366,12.634,0;-11.634,9.634,0;-11.634,1.634,0;-11,-1.7321,0;-1.5,4.3301,0;-13.366,16.634,0;-.5,.866,0;-1.5,-.866,0;-12.5,11.134,0;-1,3.4641,0;-4,-1.7321,0;-13.366,13.634,0;-11.634,8.634,0;-11.634,2.634,0;-10,-1.7321,0;-13.366,15.634,0;-13.366,14.634,0;-5,-1.7321,0;-11.634,7.634,0;-11.634,3.634,0;-9,-1.7321,0;-6,-1.7321,0;-11.634,6.634,0;-11.634,4.634,0;-8,-1.7321,0;-7,-1.7321,0;-11.634,5.634,0;-12.5,-1.866,0;-12.5,.134,0;-12.5,-.866,0;-10.7679,1.134,0;-11.5,-2.5981,0;-12.5,-2.866,0;-12.5,1.134,0;-11.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-12.067,12.384,0;-12.933,9.884,0;0,2.5981,0;-2.75,-2.1651,0;-13.799,12.384,0;-11.201,9.884,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12.866,16.634,0;-13.866,16.634,0;-13.366,17.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13,11.134,0;-12,11.134,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-12.866,13.634,0;-13.866,13.634,0;-12.134,8.634,0;-11.134,8.634,0;-11.134,2.634,0;-12.134,2.634,0;-10,-2.2321,0;-10,-1.2321,0;-13.866,15.634,0;-12.866,15.634,0;-12.866,14.634,0;-13.866,14.634,0;-5,-1.2321,0;-5,-2.2321,0;-12.134,7.634,0;-11.134,7.634,0;-11.134,3.634,0;-12.134,3.634,0;-9,-2.2321,0;-9,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-12.134,6.634,0;-11.134,6.634,0;-11.134,4.634,0;-12.134,4.634,0;-8,-2.2321,0;-8,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-12.134,5.634,0;-11.134,5.634,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-13,-.866,0;-12.933,-3.116,0;

Duplicates ChEBI186348

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186348.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186348.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186348.sdf

Formula	C₃₈H₆₄O₅
MW	600.92
InChIKey	PLLMXNCPRYNDFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	106
Rotat_Bonds	33
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	10.39
logP	10.4466
PSA	72.83
MR	186.142
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.72325
PM7_Total_Energy_ev	-7008.80044
PM7_Electronic_Energy_ev	-80775.10006
PM7_Dipole_Debye	4.46401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	0.854
PM7_COSMO_Area_square_ang	638.34
PM7_COSMO_Volue_cubic_ang	917.5
PM7_Electron_Affinity_ev	-0.854
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	10.394
PM7_Global_Hardness_ev	5.197
PM7_Global_Softness_ev	0.19241870309794112
PM7_Chemical_Potential_ev	-4.343
PM7_Electronigativity_ev	4.343
PM7_Back_Donation_Energy_ev	-1.29925
PM7_Electrophilicity_ev	1.814667019434289
OPENEYE_Name	[(1~{S})-1-[[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxymethyl]-2-hydroxy-ethyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILES	C(=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCC)CC=CCC
Canonical_SMILES	CCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO
InChI	1/C38H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,36,39H,3-4,6,8-9,14-15,20-35H2,1-2H3
InChI_3D	1S/C38H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,36,39H,3-4,6,8-9,14-15,20-35H2,1-2H3/b7-5-,12-10-,13-11-,18-16-,19-17-/t36-/m0/s1
AuxInfo	1/0/N:13,14,18,24,7,25,3,20,15,9,1,5,2,17,16,6,4,10,8,21,19,27,26,31,30,35,34,32,33,28,29,22,23,36,37,38,11,12,41,39,40,42,43/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;s1s3;s2s4;s5s6;s7s13;s8;s9;s10;s11;s12;s14;s20s24;s19;s21;s22;s23;s26;s27;s28;s29;s30s33;s31s32;;;s36s37;d11;d12;s36;s11s37;s12s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s37;s38;s41;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-12.5,12.134,0;-12.5,10.134,0;-.5,2.5981,0;-3,-1.7321,0;-13.366,12.634,0;-11.634,9.634,0;-11.634,1.634,0;-11,-1.7321,0;-1.5,4.3301,0;-13.366,16.634,0;-.5,.866,0;-1.5,-.866,0;-12.5,11.134,0;-1,3.4641,0;-4,-1.7321,0;-13.366,13.634,0;-11.634,8.634,0;-11.634,2.634,0;-10,-1.7321,0;-13.366,15.634,0;-13.366,14.634,0;-5,-1.7321,0;-11.634,7.634,0;-11.634,3.634,0;-9,-1.7321,0;-6,-1.7321,0;-11.634,6.634,0;-11.634,4.634,0;-8,-1.7321,0;-7,-1.7321,0;-11.634,5.634,0;-12.5,-1.866,0;-12.5,.134,0;-12.5,-.866,0;-10.7679,1.134,0;-11.5,-2.5981,0;-12.5,-2.866,0;-12.5,1.134,0;-11.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-12.067,12.384,0;-12.933,9.884,0;0,2.5981,0;-2.75,-2.1651,0;-13.799,12.384,0;-11.201,9.884,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12.866,16.634,0;-13.866,16.634,0;-13.366,17.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13,11.134,0;-12,11.134,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-12.866,13.634,0;-13.866,13.634,0;-12.134,8.634,0;-11.134,8.634,0;-11.134,2.634,0;-12.134,2.634,0;-10,-2.2321,0;-10,-1.2321,0;-13.866,15.634,0;-12.866,15.634,0;-12.866,14.634,0;-13.866,14.634,0;-5,-1.2321,0;-5,-2.2321,0;-12.134,7.634,0;-11.134,7.634,0;-11.134,3.634,0;-12.134,3.634,0;-9,-2.2321,0;-9,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-12.134,6.634,0;-11.134,6.634,0;-11.134,4.634,0;-12.134,4.634,0;-8,-2.2321,0;-8,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-12.134,5.634,0;-11.134,5.634,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-13,-.866,0;-12.933,-3.116,0;
Duplicates	ChEBI186348
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186348.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186348.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186348.sdf