CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186921_s0 (101396)

Formula C₁₉H₃₂O₂

MW 292.46

InChIKey CBDCJUVYPOLINT-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 14

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 5.9065

PSA 37.3

MR 93.7968

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.96522

PM7_Total_Energy_ev -3356.75439

PM7_Electronic_Energy_ev -27315.34812

PM7_Dipole_Debye 1.64323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev 0.794

PM7_COSMO_Area_square_ang 350.38

PM7_COSMO_Volue_cubic_ang 436.91

PM7_Electron_Affinity_ev -0.794

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 10.37

PM7_Global_Hardness_ev 5.185

PM7_Global_Softness_ev 0.19286403085824494

PM7_Chemical_Potential_ev -4.391

PM7_Electronigativity_ev 4.391

PM7_Back_Donation_Energy_ev -1.29625

PM7_Electrophilicity_ev 1.8592942140790742

OPENEYE_Name (5~{Z},9~{Z},12~{Z},16~{R})-16-methyloctadeca-5,9,12-trienoic acid

SMILES C(=CCCC=CCCCC(=O)O)CC=CCCC(C)CC

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

InChI 1/C19H32O2/c1-3-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21/h4,6,9-12,18H,3,5,7-8,13-17H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H32O2/c1-3-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21/h4,6,9-12,18H,3,5,7-8,13-17H2,1-2H3,(H,20,21)/b6-4-,11-9-,12-10-/t18-/m1/s1

AuxInfo 1/1/N:8,9,16,3,11,1,12,10,5,2,6,4,14,13,17,18,15,19,7,20,21/E:(20,21)/F:8,9,16,3,11,1,12,10,5,2,6,4,14,13,17,18,15,19,7,21,20/rA:53cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s1s2;s3;s5s11;s4;s6;s7;s8;s14s15;s13;s9s16s18;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;1,-3.4641,0;.5,-4.3301,0;2.5,-7.7942,0;4.5,2.5981,0;2.5,1.5981,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;.5,2.5981,0;1,-5.1962,0;2,-6.9282,0;3.5,2.5981,0;1.5,-6.0622,0;1.5,2.5981,0;2.5,2.5981,0;2,-8.6603,0;3.5,-7.7942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.5,-3.4641,0;0,-4.3301,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;3,1.5981,0;2,1.5981,0;2.5,1.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;.5,2.0981,0;.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;1.567,-7.1782,0;2.433,-6.6782,0;3.5,3.0981,0;3.5,2.0981,0;1.933,-5.8122,0;1.067,-6.3122,0;1.5,2.0981,0;1.5,3.0981,0;2.5,3.0981,0;3.75,-8.2272,0;

Duplicates ChEBI186921_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186921_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186921_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186921_s0.sdf

Formula	C₁₉H₃₂O₂
MW	292.46
InChIKey	CBDCJUVYPOLINT-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	14
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	5.9065
PSA	37.3
MR	93.7968
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.96522
PM7_Total_Energy_ev	-3356.75439
PM7_Electronic_Energy_ev	-27315.34812
PM7_Dipole_Debye	1.64323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	0.794
PM7_COSMO_Area_square_ang	350.38
PM7_COSMO_Volue_cubic_ang	436.91
PM7_Electron_Affinity_ev	-0.794
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	10.37
PM7_Global_Hardness_ev	5.185
PM7_Global_Softness_ev	0.19286403085824494
PM7_Chemical_Potential_ev	-4.391
PM7_Electronigativity_ev	4.391
PM7_Back_Donation_Energy_ev	-1.29625
PM7_Electrophilicity_ev	1.8592942140790742
OPENEYE_Name	(5~{Z},9~{Z},12~{Z},16~{R})-16-methyloctadeca-5,9,12-trienoic acid
SMILES	C(=CCCC=CCCCC(=O)O)CC=CCCC(C)CC
Canonical_SMILES	CC[C@H](CC/C=CC/C=CCC/C=CCCCC(=O)O)C
InChI	1/C19H32O2/c1-3-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21/h4,6,9-12,18H,3,5,7-8,13-17H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H32O2/c1-3-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21/h4,6,9-12,18H,3,5,7-8,13-17H2,1-2H3,(H,20,21)/b6-4-,11-9-,12-10-/t18-/m1/s1
AuxInfo	1/1/N:8,9,16,3,11,1,12,10,5,2,6,4,14,13,17,18,15,19,7,20,21/E:(20,21)/F:8,9,16,3,11,1,12,10,5,2,6,4,14,13,17,18,15,19,7,21,20/rA:53cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s1s2;s3;s5s11;s4;s6;s7;s8;s14s15;s13;s9s16s18;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;1,-3.4641,0;.5,-4.3301,0;2.5,-7.7942,0;4.5,2.5981,0;2.5,1.5981,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;.5,2.5981,0;1,-5.1962,0;2,-6.9282,0;3.5,2.5981,0;1.5,-6.0622,0;1.5,2.5981,0;2.5,2.5981,0;2,-8.6603,0;3.5,-7.7942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.5,-3.4641,0;0,-4.3301,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;3,1.5981,0;2,1.5981,0;2.5,1.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;.5,2.0981,0;.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;1.567,-7.1782,0;2.433,-6.6782,0;3.5,3.0981,0;3.5,2.0981,0;1.933,-5.8122,0;1.067,-6.3122,0;1.5,2.0981,0;1.5,3.0981,0;2.5,3.0981,0;3.75,-8.2272,0;
Duplicates	ChEBI186921_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186921_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186921_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186921_s0.sdf