CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04066 (4366)

Formula C₉H₈O₃

MW 164.16

InChIKey NGSWKAQJJWESNS-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.49

PSA 57.53

MR 45.1348

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.20935

PM7_Total_Energy_ev -2099.10418

PM7_Electronic_Energy_ev -9881.00627

PM7_Dipole_Debye 2.24817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 196.41

PM7_COSMO_Volue_cubic_ang 193.85

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 8.526

PM7_Global_Hardness_ev 4.263

PM7_Global_Softness_ev 0.23457658925639222

PM7_Chemical_Potential_ev -5.166

PM7_Electronigativity_ev 5.166

PM7_Back_Donation_Energy_ev -1.06575

PM7_Electrophilicity_ev 3.130137931034483

OPENEYE_Name (~{E})-3-(4-hydroxyphenyl)prop-2-enoic acid

SMILES c1cc(ccc1C=CC(=O)O)O

Canonical_SMILES OC(=O)/C=C/c1ccc(cc1)O

InChI 1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/f/h11H

InChI_3D 1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+

AuxInfo 1/1/N:1,2,7,3,4,8,5,6,9,11,10,12/E:(1,2)(4,5)(11,12)/F:1,2,7,3,4,8,5,6,9,11,12,10/E:(1,2)(4,5)/rA:20nCCCCCCCCCOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;d9;s6;s9;s1;s2;s3;s4;s7;s8;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,-3,0;0,3.0104,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-.433,3.2604,0;1.7321,-3.5,0;

Duplicates DB04066

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04066.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04066.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04066.sdf

Formula	C₉H₈O₃
MW	164.16
InChIKey	NGSWKAQJJWESNS-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.49
PSA	57.53
MR	45.1348
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.20935
PM7_Total_Energy_ev	-2099.10418
PM7_Electronic_Energy_ev	-9881.00627
PM7_Dipole_Debye	2.24817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	196.41
PM7_COSMO_Volue_cubic_ang	193.85
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	8.526
PM7_Global_Hardness_ev	4.263
PM7_Global_Softness_ev	0.23457658925639222
PM7_Chemical_Potential_ev	-5.166
PM7_Electronigativity_ev	5.166
PM7_Back_Donation_Energy_ev	-1.06575
PM7_Electrophilicity_ev	3.130137931034483
OPENEYE_Name	(~{E})-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILES	c1cc(ccc1C=CC(=O)O)O
Canonical_SMILES	OC(=O)/C=C/c1ccc(cc1)O
InChI	1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/f/h11H
InChI_3D	1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
AuxInfo	1/1/N:1,2,7,3,4,8,5,6,9,11,10,12/E:(1,2)(4,5)(11,12)/F:1,2,7,3,4,8,5,6,9,11,12,10/E:(1,2)(4,5)/rA:20nCCCCCCCCCOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;d9;s6;s9;s1;s2;s3;s4;s7;s8;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;0,-3,0;0,3.0104,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-.433,3.2604,0;1.7321,-3.5,0;
Duplicates	DB04066
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04066.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04066.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04066.sdf