CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9012_m1 (4047)

Formula C₁₁H₈O₃

MW 188.18

InChIKey SJJCQDRGABAVBB-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 1.47

logP 2.2436

PSA 57.53

MR 52.9303

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.01147

PM7_Total_Energy_ev -2344.76403

PM7_Electronic_Energy_ev -12611.65257

PM7_Dipole_Debye 3.34618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 204.12

PM7_COSMO_Volue_cubic_ang 211.81

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 7.773

PM7_Global_Hardness_ev 3.8865

PM7_Global_Softness_ev 0.2573009134182426

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -0.971625

PM7_Electrophilicity_ev 3.3468545284960762

OPENEYE_Name 1-hydroxynaphthalene-2-carboxylic acid

SMILES c1ccc2c(c1)ccc(c2O)C(=O)O

Canonical_SMILES OC(=O)c1ccc2c(c1O)cccc2

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14/E:(13,14)/F:1,2,3,4,5,6,7,8,9,10,11,13,14,12/rA:22nCCCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;d11;s10;s11;s1;s2;s3;s4;s5;s6;s13;s14;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3394,1.5081,0;5.2056,1.0084,0;2.5985,2.5124,0;4.3391,2.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2478,0;2.1648,2.7612,0;4.7721,2.7583,0;

Duplicates ChEBI9012_m1;ChEBI36108

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9012_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9012_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9012_m1.sdf

Formula	C₁₁H₈O₃
MW	188.18
InChIKey	SJJCQDRGABAVBB-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	1.47
logP	2.2436
PSA	57.53
MR	52.9303
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.01147
PM7_Total_Energy_ev	-2344.76403
PM7_Electronic_Energy_ev	-12611.65257
PM7_Dipole_Debye	3.34618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	204.12
PM7_COSMO_Volue_cubic_ang	211.81
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	7.773
PM7_Global_Hardness_ev	3.8865
PM7_Global_Softness_ev	0.2573009134182426
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-0.971625
PM7_Electrophilicity_ev	3.3468545284960762
OPENEYE_Name	1-hydroxynaphthalene-2-carboxylic acid
SMILES	c1ccc2c(c1)ccc(c2O)C(=O)O
Canonical_SMILES	OC(=O)c1ccc2c(c1O)cccc2
InChI	1/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)/f/h13H
InChI_3D	1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14/E:(13,14)/F:1,2,3,4,5,6,7,8,9,10,11,13,14,12/rA:22nCCCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;d11;s10;s11;s1;s2;s3;s4;s5;s6;s13;s14;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3394,1.5081,0;5.2056,1.0084,0;2.5985,2.5124,0;4.3391,2.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2478,0;2.1648,2.7612,0;4.7721,2.7583,0;
Duplicates	ChEBI9012_m1;ChEBI36108
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9012_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9012_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9012_m1.sdf