CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01880 (2116)

Formula C₉H₈O₄

MW 180.16

InChIKey QAIPRVGONGVQAS-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 0.16

logP 1.1956

PSA 77.76

MR 47.1578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.79263

PM7_Total_Energy_ev -2394.23062

PM7_Electronic_Energy_ev -11549.72245

PM7_Dipole_Debye 1.64381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -1.039

PM7_COSMO_Area_square_ang 205.66

PM7_COSMO_Volue_cubic_ang 204.5

PM7_Electron_Affinity_ev 1.039

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 8.103

PM7_Global_Hardness_ev 4.0515

PM7_Global_Softness_ev 0.2468221646303838

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -1.012875

PM7_Electrophilicity_ev 3.1979748549919784

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

SMILES c1cc(c(cc1C=CC(=O)O)O)O

Canonical_SMILES OC(=O)/C=C/c1ccc(c(c1)O)O

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

InChI_3D 1S/C9H8O4/c10-7-3-1-6(5-8(7)11)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;;s1d3;s2;s3d5;s4;w7;s8;d9;s5;s6;s9;s1;s2;s3;s7;s8;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-2.1673,1.7489,0;-.433,3.2604,0;4.7642,.2418,0;

Duplicates DB01880

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01880.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01880.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01880.sdf

Formula	C₉H₈O₄
MW	180.16
InChIKey	QAIPRVGONGVQAS-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	0.16
logP	1.1956
PSA	77.76
MR	47.1578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.79263
PM7_Total_Energy_ev	-2394.23062
PM7_Electronic_Energy_ev	-11549.72245
PM7_Dipole_Debye	1.64381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-1.039
PM7_COSMO_Area_square_ang	205.66
PM7_COSMO_Volue_cubic_ang	204.5
PM7_Electron_Affinity_ev	1.039
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	8.103
PM7_Global_Hardness_ev	4.0515
PM7_Global_Softness_ev	0.2468221646303838
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-1.012875
PM7_Electrophilicity_ev	3.1979748549919784
OPENEYE_Name	(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
SMILES	c1cc(c(cc1C=CC(=O)O)O)O
Canonical_SMILES	OC(=O)/C=C/c1ccc(c(c1)O)O
InChI	1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/f/h12H
InChI_3D	1S/C9H8O4/c10-7-3-1-6(5-8(7)11)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;;s1d3;s2;s3d5;s4;w7;s8;d9;s5;s6;s9;s1;s2;s3;s7;s8;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-2.1673,1.7489,0;-.433,3.2604,0;4.7642,.2418,0;
Duplicates	DB01880
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01880.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01880.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01880.sdf