CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199613 (2542597)

Formula C₁₆H₁₈O₂

MW 242.32

InChIKey MHZFXAXEBDYGSA-HCKMINDGNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

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 3.66

logP 3.8493

PSA 37.3

MR 75.9718

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.64926

PM7_Total_Energy_ev -2798.1466

PM7_Electronic_Energy_ev -18147.30036

PM7_Dipole_Debye 1.84487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -0.113

PM7_COSMO_Area_square_ang 295.59

PM7_COSMO_Volue_cubic_ang 325.48

PM7_Electron_Affinity_ev 0.113

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev -4.6805

PM7_Electronigativity_ev 4.6805

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 2.3981478106185

OPENEYE_Name (3~{Z},5~{E})-7-[2-[(~{E})-prop-1-enyl]phenyl]hepta-3,5-dienoic acid

SMILES c1ccc(c(c1)C=CC)CC=CC=CCC(=O)O

Canonical_SMILES C/C=C/c1ccccc1C/C=C/C=CCC(=O)O

InChI 1/C16H18O2/c1-2-9-14-11-7-8-12-15(14)10-5-3-4-6-13-16(17)18/h2-9,11-12H,10,13H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H18O2/c1-2-9-14-11-7-8-12-15(14)10-5-3-4-6-13-16(17)18/h2-9,11-12H,10,13H2,1H3,(H,17,18)/b5-3+,6-4-,9-2+

AuxInfo 1/1/N:14,10,8,9,11,12,1,2,7,15,3,4,16,5,6,13,17,18/E:(17,18)/F:14,10,8,9,11,12,1,2,7,15,3,4,16,5,6,13,18,17/rA:36nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;w7;w8;w9;;s10;s6s11;s12s13;d13;s13;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-.866,4.5104,0;-.866,5.5104,0;2.5995,1.4976,0;0,4.0104,0;-1.7321,6.0104,0;-1.7321,8.0104,0;3.467,1.995,0;0,3.0104,0;-1.7321,7.0104,0;-.866,8.5104,0;-2.5981,8.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;-1.299,4.2604,0;-.433,5.7604,0;2.5981,.9976,0;.433,4.2604,0;-2.1651,5.7604,0;3.2183,2.4288,0;3.7158,1.5613,0;3.9008,2.2438,0;-.5,3.0104,0;.5,3.0104,0;-2.2321,7.0104,0;-1.2321,7.0104,0;-2.5981,9.0104,0;

Duplicates CHEMBL5199613

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199613.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199613.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199613.sdf

Formula	C₁₆H₁₈O₂
MW	242.32
InChIKey	MHZFXAXEBDYGSA-HCKMINDGNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
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	3.66
logP	3.8493
PSA	37.3
MR	75.9718
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.64926
PM7_Total_Energy_ev	-2798.1466
PM7_Electronic_Energy_ev	-18147.30036
PM7_Dipole_Debye	1.84487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-0.113
PM7_COSMO_Area_square_ang	295.59
PM7_COSMO_Volue_cubic_ang	325.48
PM7_Electron_Affinity_ev	0.113
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	-4.6805
PM7_Electronigativity_ev	4.6805
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	2.3981478106185
OPENEYE_Name	(3~{Z},5~{E})-7-[2-[(~{E})-prop-1-enyl]phenyl]hepta-3,5-dienoic acid
SMILES	c1ccc(c(c1)C=CC)CC=CC=CCC(=O)O
Canonical_SMILES	C/C=C/c1ccccc1C/C=C/C=CCC(=O)O
InChI	1/C16H18O2/c1-2-9-14-11-7-8-12-15(14)10-5-3-4-6-13-16(17)18/h2-9,11-12H,10,13H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H18O2/c1-2-9-14-11-7-8-12-15(14)10-5-3-4-6-13-16(17)18/h2-9,11-12H,10,13H2,1H3,(H,17,18)/b5-3+,6-4-,9-2+
AuxInfo	1/1/N:14,10,8,9,11,12,1,2,7,15,3,4,16,5,6,13,17,18/E:(17,18)/F:14,10,8,9,11,12,1,2,7,15,3,4,16,5,6,13,18,17/rA:36nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;w7;w8;w9;;s10;s6s11;s12s13;d13;s13;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-.866,4.5104,0;-.866,5.5104,0;2.5995,1.4976,0;0,4.0104,0;-1.7321,6.0104,0;-1.7321,8.0104,0;3.467,1.995,0;0,3.0104,0;-1.7321,7.0104,0;-.866,8.5104,0;-2.5981,8.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;-1.299,4.2604,0;-.433,5.7604,0;2.5981,.9976,0;.433,4.2604,0;-2.1651,5.7604,0;3.2183,2.4288,0;3.7158,1.5613,0;3.9008,2.2438,0;-.5,3.0104,0;.5,3.0104,0;-2.2321,7.0104,0;-1.2321,7.0104,0;-2.5981,9.0104,0;
Duplicates	CHEMBL5199613
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199613.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199613.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199613.sdf