CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192930_t0 (106424)

Formula C₁₈H₂₈O₃

MW 292.42

InChIKey BNMYUQILBYIYOG-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 14

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 4.8395

PSA 54.37

MR 89.1898

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.33093

PM7_Total_Energy_ev -3474.99556

PM7_Electronic_Energy_ev -23578.21485

PM7_Dipole_Debye 4.68308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.636

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 393.73

PM7_COSMO_Volue_cubic_ang 409.36

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 9.636

PM7_Energy_Gap_ev 8.888

PM7_Global_Hardness_ev 4.444

PM7_Global_Softness_ev 0.22502250225022502

PM7_Chemical_Potential_ev -5.192

PM7_Electronigativity_ev 5.192

PM7_Back_Donation_Energy_ev -1.111

PM7_Electrophilicity_ev 3.032950495049505

OPENEYE_Name (9~{Z},11~{E},15~{Z})-13-oxooctadeca-9,11,15-trienoic acid

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

Canonical_SMILES CC/C=CCC(=O)/C=C/C=CCCCCCCCC(=O)O

InChI 1/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+

AuxInfo 1/1/N:9,12,6,14,11,16,4,18,3,17,5,1,15,10,2,13,7,8,19,20,21/E:(20,21)/F:9,12,6,14,11,16,4,18,3,17,5,1,15,10,2,13,7,8,19,21,20/rA:49nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;;w5;s2;;;s5s7;s4;s6s9;s8;s11;s13;s14;s15;s16s17;d7;d8;s8;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-2.5,-2.5981,0;-2,-3.4641,0;-1.5,-.866,0;-4,8.6603,0;-3,-5.1962,0;-2,-1.7321,0;-.5,2.5981,0;-2.5,-4.3301,0;-3.5,7.7942,0;-1,3.4641,0;-3,6.9282,0;-1.5,4.3301,0;-2.5,6.0622,0;-2,5.1962,0;-2,0,0;-3.5,9.5263,0;-5,8.6603,0;.5,0,0;-.25,-1.299,0;-1,.866,0;.5,1.7321,0;-3,-2.5981,0;-1.5,-3.4641,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-.933,2.3481,0;-.067,2.8481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;-1.433,3.2141,0;-.567,3.7141,0;-2.567,7.1782,0;-3.433,6.6782,0;-1.933,4.0801,0;-1.067,4.5801,0;-2.067,6.3122,0;-2.933,5.8122,0;-2.433,4.9462,0;-1.567,5.4462,0;-5.25,9.0933,0;

Duplicates ChEBI192930_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192930_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192930_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192930_t0.sdf

Formula	C₁₈H₂₈O₃
MW	292.42
InChIKey	BNMYUQILBYIYOG-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	14
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	4.8395
PSA	54.37
MR	89.1898
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.33093
PM7_Total_Energy_ev	-3474.99556
PM7_Electronic_Energy_ev	-23578.21485
PM7_Dipole_Debye	4.68308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.636
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	393.73
PM7_COSMO_Volue_cubic_ang	409.36
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	9.636
PM7_Energy_Gap_ev	8.888
PM7_Global_Hardness_ev	4.444
PM7_Global_Softness_ev	0.22502250225022502
PM7_Chemical_Potential_ev	-5.192
PM7_Electronigativity_ev	5.192
PM7_Back_Donation_Energy_ev	-1.111
PM7_Electrophilicity_ev	3.032950495049505
OPENEYE_Name	(9~{Z},11~{E},15~{Z})-13-oxooctadeca-9,11,15-trienoic acid
SMILES	C(=CC(=O)CC=CCC)C=CCCCCCCCC(=O)O
Canonical_SMILES	CC/C=CCC(=O)/C=C/C=CCCCCCCCC(=O)O
InChI	1/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+
AuxInfo	1/1/N:9,12,6,14,11,16,4,18,3,17,5,1,15,10,2,13,7,8,19,20,21/E:(20,21)/F:9,12,6,14,11,16,4,18,3,17,5,1,15,10,2,13,7,8,19,21,20/rA:49nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;;w5;s2;;;s5s7;s4;s6s9;s8;s11;s13;s14;s15;s16s17;d7;d8;s8;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-2.5,-2.5981,0;-2,-3.4641,0;-1.5,-.866,0;-4,8.6603,0;-3,-5.1962,0;-2,-1.7321,0;-.5,2.5981,0;-2.5,-4.3301,0;-3.5,7.7942,0;-1,3.4641,0;-3,6.9282,0;-1.5,4.3301,0;-2.5,6.0622,0;-2,5.1962,0;-2,0,0;-3.5,9.5263,0;-5,8.6603,0;.5,0,0;-.25,-1.299,0;-1,.866,0;.5,1.7321,0;-3,-2.5981,0;-1.5,-3.4641,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-.933,2.3481,0;-.067,2.8481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;-1.433,3.2141,0;-.567,3.7141,0;-2.567,7.1782,0;-3.433,6.6782,0;-1.933,4.0801,0;-1.067,4.5801,0;-2.067,6.3122,0;-2.933,5.8122,0;-2.433,4.9462,0;-1.567,5.4462,0;-5.25,9.0933,0;
Duplicates	ChEBI192930_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192930_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192930_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192930_t0.sdf