CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191010_s0 (104875)

Formula C₃₃H₅₈O₄

MW 518.82

InChIKey LHQQEQNFQUNBEN-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 94

Rotat_Bonds 29

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 10.43

logP 10.2734

PSA 63.6

MR 162.38

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.98847

PM7_Total_Energy_ev -6019.83081

PM7_Electronic_Energy_ev -66243.60473

PM7_Dipole_Debye 3.10838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev 0.738

PM7_COSMO_Area_square_ang 561.45

PM7_COSMO_Volue_cubic_ang 768.47

PM7_Electron_Affinity_ev -0.738

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 10.339

PM7_Global_Hardness_ev 5.1695

PM7_Global_Softness_ev 0.19344230583228553

PM7_Chemical_Potential_ev -4.4315

PM7_Electronigativity_ev 4.4315

PM7_Back_Donation_Energy_ev -1.292375

PM7_Electrophilicity_ev 1.8994285956088597

OPENEYE_Name (3~{S})-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxypentadecanoic acid

SMILES C(=CCC=CCCCCCCCC(=O)OC(CC(=O)O)CCCCCCCCCCCC)CC=CCC

Canonical_SMILES CCCCCCCCCCCC[C@@H](CC(=O)O)OC(=O)CCCCCCC/C=CC/C=CC/C=CCC

InChI 1/C33H58O4/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-33(36)37-31(30-32(34)35)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,31H,3-4,6,8-10,12,14-15,18-30H2,1-2H3,(H,34,35)/f/h34H

InChI_3D 1S/C33H58O4/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-33(36)37-31(30-32(34)35)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,31H,3-4,6,8-10,12,14-15,18-30H2,1-2H3,(H,34,35)/b7-5-,13-11-,17-16-/t31-/m0/s1

AuxInfo 1/1/N:9,10,13,17,5,20,3,23,11,25,1,26,2,27,12,4,6,14,18,28,21,29,24,30,22,31,19,32,16,15,33,7,8,34,36,35,37/E:(34,35)/F:9,10,13,17,5,20,3,23,11,25,1,26,2,27,12,4,6,14,18,28,21,29,24,30,22,31,19,32,16,15,33,7,8,36,34,35,37/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5s9;s6;s7;s8;s10;s14;s16;s17;s18;s19;s20;s21s22;s23;s25;s26;s27;s28;s29;s30;s31;s15s32;d7;d8;s7;s8s33;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;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;s36;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-14.5,-.866,0;-11,-1.7321,0;-1.5,4.3301,0;-12.5,11.134,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.5,-.866,0;-10,-1.7321,0;-12.5,10.134,0;-5,-1.7321,0;-9,-1.7321,0;-12.5,9.134,0;-6,-1.7321,0;-8,-1.7321,0;-12.5,8.134,0;-7,-1.7321,0;-12.5,7.134,0;-12.5,6.134,0;-12.5,5.134,0;-12.5,4.134,0;-12.5,3.134,0;-12.5,2.134,0;-12.5,1.134,0;-12.5,.134,0;-12.5,-.866,0;-15,-1.7321,0;-11.5,-2.5981,0;-15,0,0;-11.5,-.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;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12,11.134,0;-13,11.134,0;-12.5,11.634,0;-.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;-13.5,-1.366,0;-13.5,-.366,0;-10,-2.2321,0;-10,-1.2321,0;-13,10.134,0;-12,10.134,0;-5,-1.2321,0;-5,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-13,9.134,0;-12,9.134,0;-6,-1.2321,0;-6,-2.2321,0;-8,-2.2321,0;-8,-1.2321,0;-13,8.134,0;-12,8.134,0;-7,-1.2321,0;-7,-2.2321,0;-13,7.134,0;-12,7.134,0;-13,6.134,0;-12,6.134,0;-13,5.134,0;-12,5.134,0;-13,4.134,0;-12,4.134,0;-13,3.134,0;-12,3.134,0;-13,2.134,0;-12,2.134,0;-13,1.134,0;-12,1.134,0;-13,.134,0;-12,.134,0;-12.5,-1.366,0;-15.5,0,0;

Duplicates ChEBI191010_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191010_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191010_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191010_s0.sdf

Formula	C₃₃H₅₈O₄
MW	518.82
InChIKey	LHQQEQNFQUNBEN-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	94
Rotat_Bonds	29
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	10.43
logP	10.2734
PSA	63.6
MR	162.38
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.98847
PM7_Total_Energy_ev	-6019.83081
PM7_Electronic_Energy_ev	-66243.60473
PM7_Dipole_Debye	3.10838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	0.738
PM7_COSMO_Area_square_ang	561.45
PM7_COSMO_Volue_cubic_ang	768.47
PM7_Electron_Affinity_ev	-0.738
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	10.339
PM7_Global_Hardness_ev	5.1695
PM7_Global_Softness_ev	0.19344230583228553
PM7_Chemical_Potential_ev	-4.4315
PM7_Electronigativity_ev	4.4315
PM7_Back_Donation_Energy_ev	-1.292375
PM7_Electrophilicity_ev	1.8994285956088597
OPENEYE_Name	(3~{S})-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxypentadecanoic acid
SMILES	C(=CCC=CCCCCCCCC(=O)OC(CC(=O)O)CCCCCCCCCCCC)CC=CCC
Canonical_SMILES	CCCCCCCCCCCC[C@@H](CC(=O)O)OC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChI	1/C33H58O4/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-33(36)37-31(30-32(34)35)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,31H,3-4,6,8-10,12,14-15,18-30H2,1-2H3,(H,34,35)/f/h34H
InChI_3D	1S/C33H58O4/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-33(36)37-31(30-32(34)35)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,31H,3-4,6,8-10,12,14-15,18-30H2,1-2H3,(H,34,35)/b7-5-,13-11-,17-16-/t31-/m0/s1
AuxInfo	1/1/N:9,10,13,17,5,20,3,23,11,25,1,26,2,27,12,4,6,14,18,28,21,29,24,30,22,31,19,32,16,15,33,7,8,34,36,35,37/E:(34,35)/F:9,10,13,17,5,20,3,23,11,25,1,26,2,27,12,4,6,14,18,28,21,29,24,30,22,31,19,32,16,15,33,7,8,36,34,35,37/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5s9;s6;s7;s8;s10;s14;s16;s17;s18;s19;s20;s21s22;s23;s25;s26;s27;s28;s29;s30;s31;s15s32;d7;d8;s7;s8s33;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;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;s36;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-14.5,-.866,0;-11,-1.7321,0;-1.5,4.3301,0;-12.5,11.134,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.5,-.866,0;-10,-1.7321,0;-12.5,10.134,0;-5,-1.7321,0;-9,-1.7321,0;-12.5,9.134,0;-6,-1.7321,0;-8,-1.7321,0;-12.5,8.134,0;-7,-1.7321,0;-12.5,7.134,0;-12.5,6.134,0;-12.5,5.134,0;-12.5,4.134,0;-12.5,3.134,0;-12.5,2.134,0;-12.5,1.134,0;-12.5,.134,0;-12.5,-.866,0;-15,-1.7321,0;-11.5,-2.5981,0;-15,0,0;-11.5,-.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;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12,11.134,0;-13,11.134,0;-12.5,11.634,0;-.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;-13.5,-1.366,0;-13.5,-.366,0;-10,-2.2321,0;-10,-1.2321,0;-13,10.134,0;-12,10.134,0;-5,-1.2321,0;-5,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-13,9.134,0;-12,9.134,0;-6,-1.2321,0;-6,-2.2321,0;-8,-2.2321,0;-8,-1.2321,0;-13,8.134,0;-12,8.134,0;-7,-1.2321,0;-7,-2.2321,0;-13,7.134,0;-12,7.134,0;-13,6.134,0;-12,6.134,0;-13,5.134,0;-12,5.134,0;-13,4.134,0;-12,4.134,0;-13,3.134,0;-12,3.134,0;-13,2.134,0;-12,2.134,0;-13,1.134,0;-12,1.134,0;-13,.134,0;-12,.134,0;-12.5,-1.366,0;-15.5,0,0;
Duplicates	ChEBI191010_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191010_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191010_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191010_s0.sdf