CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02126 (2384)

Formula C₁₀H₈O₄

MW 192.17

InChIKey HAEJSGLKJYIYTB-KZZMUEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 1.4826

PSA 74.6

MR 50.0711

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.48395

PM7_Total_Energy_ev -2517.48126

PM7_Electronic_Energy_ev -12401.09742

PM7_Dipole_Debye 0.72692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.227

PM7_LUMO_Energy_ev -1.499

PM7_COSMO_Area_square_ang 218.71

PM7_COSMO_Volue_cubic_ang 219.33

PM7_Electron_Affinity_ev 1.499

PM7_Ionization_Energy_ev 10.227

PM7_Energy_Gap_ev 8.728

PM7_Global_Hardness_ev 4.364

PM7_Global_Softness_ev 0.229147571035747

PM7_Chemical_Potential_ev -5.863

PM7_Electronigativity_ev 5.863

PM7_Back_Donation_Energy_ev -1.091

PM7_Electrophilicity_ev 3.938447410632447

OPENEYE_Name 4-[(~{E})-2-carboxyvinyl]benzoic acid

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

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

InChI 1/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+

AuxInfo 1/1/N:1,2,7,3,4,8,5,6,10,9,12,14,11,13/E:(1,2)(4,5)(11,12)(13,14)/F:1,2,7,3,4,8,5,6,10,9,14,12,13,11/E:(1,2)(4,5)/rA:22nCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s6;s8;d9;d10;s9;s10;s1;s2;s3;s4;s7;s8;s13;s14;/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;0,3.0104,0;.866,-2.5,0;.866,3.5104,0;0,-3,0;-.866,3.5104,0;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;-.866,4.0104,0;1.7321,-3.5,0;

Duplicates DB02126

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02126.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02126.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02126.sdf

Formula	C₁₀H₈O₄
MW	192.17
InChIKey	HAEJSGLKJYIYTB-KZZMUEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	1.4826
PSA	74.6
MR	50.0711
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.48395
PM7_Total_Energy_ev	-2517.48126
PM7_Electronic_Energy_ev	-12401.09742
PM7_Dipole_Debye	0.72692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.227
PM7_LUMO_Energy_ev	-1.499
PM7_COSMO_Area_square_ang	218.71
PM7_COSMO_Volue_cubic_ang	219.33
PM7_Electron_Affinity_ev	1.499
PM7_Ionization_Energy_ev	10.227
PM7_Energy_Gap_ev	8.728
PM7_Global_Hardness_ev	4.364
PM7_Global_Softness_ev	0.229147571035747
PM7_Chemical_Potential_ev	-5.863
PM7_Electronigativity_ev	5.863
PM7_Back_Donation_Energy_ev	-1.091
PM7_Electrophilicity_ev	3.938447410632447
OPENEYE_Name	4-[(~{E})-2-carboxyvinyl]benzoic acid
SMILES	c1cc(ccc1C=CC(=O)O)C(=O)O
Canonical_SMILES	OC(=O)/C=C/c1ccc(cc1)C(=O)O
InChI	1/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+
AuxInfo	1/1/N:1,2,7,3,4,8,5,6,10,9,12,14,11,13/E:(1,2)(4,5)(11,12)(13,14)/F:1,2,7,3,4,8,5,6,10,9,14,12,13,11/E:(1,2)(4,5)/rA:22nCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s6;s8;d9;d10;s9;s10;s1;s2;s3;s4;s7;s8;s13;s14;/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;0,3.0104,0;.866,-2.5,0;.866,3.5104,0;0,-3,0;-.866,3.5104,0;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;-.866,4.0104,0;1.7321,-3.5,0;
Duplicates	DB02126
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02126.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02126.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02126.sdf