CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193581 (106898)

Formula C₁₁H₈O₃

MW 188.18

InChIKey KAUQJMHLAFIZDU-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

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 1.13

logP 2.2436

PSA 57.53

MR 52.9303

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.54323

PM7_Total_Energy_ev -2345.01215

PM7_Electronic_Energy_ev -12311.67502

PM7_Dipole_Debye 2.46605

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -1.266

PM7_COSMO_Area_square_ang 206.57

PM7_COSMO_Volue_cubic_ang 212.97

PM7_Electron_Affinity_ev 1.266

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -5.19

PM7_Electronigativity_ev 5.19

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 3.4322247706422018

OPENEYE_Name 6-hydroxynaphthalene-2-carboxylic acid

SMILES c1cc(cc2c1cc(cc2)O)C(=O)O

Canonical_SMILES Oc1ccc2c(c1)ccc(c2)C(=O)O

InChI 1/C11H8O3/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6,12H,(H,13,14)/f/h13H

InChI_3D 1S/C11H8O3/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6,12H,(H,13,14)

AuxInfo 1/1/N:1,3,2,4,5,6,7,8,9,10,11,13,12,14/E:(13,14)/F:1,3,2,4,5,6,7,8,9,10,11,13,14,12/rA:22nCCCCCCCCCCCOOOHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;s9;d11;s10;s11;s1;s2;s3;s4;s5;s6;s13;s14;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-.8653,-.5012,0;-1.732,-.0025,0;4.3394,1.5081,0;-.8639,-1.5012,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;4.3393,2.0081,0;-1.2966,-1.7518,0;

Duplicates ChEBI193581

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193581.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193581.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193581.sdf

Formula	C₁₁H₈O₃
MW	188.18
InChIKey	KAUQJMHLAFIZDU-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
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	1.13
logP	2.2436
PSA	57.53
MR	52.9303
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.54323
PM7_Total_Energy_ev	-2345.01215
PM7_Electronic_Energy_ev	-12311.67502
PM7_Dipole_Debye	2.46605
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-1.266
PM7_COSMO_Area_square_ang	206.57
PM7_COSMO_Volue_cubic_ang	212.97
PM7_Electron_Affinity_ev	1.266
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-5.19
PM7_Electronigativity_ev	5.19
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	3.4322247706422018
OPENEYE_Name	6-hydroxynaphthalene-2-carboxylic acid
SMILES	c1cc(cc2c1cc(cc2)O)C(=O)O
Canonical_SMILES	Oc1ccc2c(c1)ccc(c2)C(=O)O
InChI	1/C11H8O3/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6,12H,(H,13,14)/f/h13H
InChI_3D	1S/C11H8O3/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6,12H,(H,13,14)
AuxInfo	1/1/N:1,3,2,4,5,6,7,8,9,10,11,13,12,14/E:(13,14)/F:1,3,2,4,5,6,7,8,9,10,11,13,14,12/rA:22nCCCCCCCCCCCOOOHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;s9;d11;s10;s11;s1;s2;s3;s4;s5;s6;s13;s14;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-.8653,-.5012,0;-1.732,-.0025,0;4.3394,1.5081,0;-.8639,-1.5012,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;4.3393,2.0081,0;-1.2966,-1.7518,0;
Duplicates	ChEBI193581
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193581.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193581.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193581.sdf