CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01704 (1935)

Formula C₉H₈O₄

MW 180.16

InChIKey HGEFWFBFQKWVMY-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.06

logP 1.1956

PSA 77.76

MR 47.1578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.06065

PM7_Total_Energy_ev -2394.54291

PM7_Electronic_Energy_ev -11630.5253

PM7_Dipole_Debye 3.85615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 204.85

PM7_COSMO_Volue_cubic_ang 203.87

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -5.1025

PM7_Electronigativity_ev 5.1025

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 3.0554519715995774

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

SMILES c1cc(cc(c1C=CC(=O)O)O)O

Canonical_SMILES OC(=O)/C=C/c1ccc(cc1O)O

InChI 1/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/f/h12H

InChI_3D 1S/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

AuxInfo 1/1/N:1,7,2,8,3,4,5,6,9,11,12,10,13/E:(12,13)/F:1,7,2,8,3,4,5,6,9,11,12,13,10/rA:21nCCCCCCCCCOOOOHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;w7;s8;d9;s5;s6;s9;s1;s2;s3;s7;s8;s11;s12;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-3.47,2.995,0;1.7328,-.0038,0;0,3.0104,0;-4.3316,1.4925,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;2.1662,.2456,0;-.433,3.2604,0;-4.7653,1.7412,0;

Duplicates DB01704

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01704.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01704.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01704.sdf

Formula	C₉H₈O₄
MW	180.16
InChIKey	HGEFWFBFQKWVMY-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.06
logP	1.1956
PSA	77.76
MR	47.1578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.06065
PM7_Total_Energy_ev	-2394.54291
PM7_Electronic_Energy_ev	-11630.5253
PM7_Dipole_Debye	3.85615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	204.85
PM7_COSMO_Volue_cubic_ang	203.87
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-5.1025
PM7_Electronigativity_ev	5.1025
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	3.0554519715995774
OPENEYE_Name	(~{E})-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
SMILES	c1cc(cc(c1C=CC(=O)O)O)O
Canonical_SMILES	OC(=O)/C=C/c1ccc(cc1O)O
InChI	1/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/f/h12H
InChI_3D	1S/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
AuxInfo	1/1/N:1,7,2,8,3,4,5,6,9,11,12,10,13/E:(12,13)/F:1,7,2,8,3,4,5,6,9,11,12,13,10/rA:21nCCCCCCCCCOOOOHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;w7;s8;d9;s5;s6;s9;s1;s2;s3;s7;s8;s11;s12;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-3.47,2.995,0;1.7328,-.0038,0;0,3.0104,0;-4.3316,1.4925,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;2.1662,.2456,0;-.433,3.2604,0;-4.7653,1.7412,0;
Duplicates	DB01704
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01704.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01704.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01704.sdf