CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16725 (5850)

Formula C₁₀H₁₂O₄

MW 196.2

InChIKey ZHDLAGPONFNQMZ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 1

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 0.83

logP 1.9194

PSA 77.76

MR 52.0273

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.97228

PM7_Total_Energy_ev -2571.99872

PM7_Electronic_Energy_ev -14353.1979

PM7_Dipole_Debye 4.11665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.143

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 216.91

PM7_COSMO_Volue_cubic_ang 228.12

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 9.143

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -5.021

PM7_Electronigativity_ev 5.021

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 3.058035055798156

OPENEYE_Name 2,3-dihydroxy-4-isopropyl-benzoic acid

SMILES c1cc(c(c(c1C(=O)O)O)O)C(C)C

Canonical_SMILES CC(c1ccc(c(c1O)O)C(=O)O)C

InChI 1/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)

AuxInfo 1/1/N:8,9,2,1,10,4,3,6,5,7,13,12,11,14/E:(1,2)(13,14)/F:8,9,2,1,10,4,3,6,5,7,13,12,14,11/E:(1,2)/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;;;s4s8s9;d7;s5;s6;s7;s1;s2;s8;s8;s8;s9;s9;s9;s10;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.8831,1.5057,0;-1.8882,3.2407,0;-2.3856,2.3732,0;1.7313,-1.0038,0;1.735,2.0001,0;0,3.0104,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;-2.8194,2.6219,0;1.7365,2.5001,0;.433,3.2604,0;3.0322,.2444,0;

Duplicates ChEBI16725

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16725.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16725.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16725.sdf

Formula	C₁₀H₁₂O₄
MW	196.2
InChIKey	ZHDLAGPONFNQMZ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	1
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	0.83
logP	1.9194
PSA	77.76
MR	52.0273
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.97228
PM7_Total_Energy_ev	-2571.99872
PM7_Electronic_Energy_ev	-14353.1979
PM7_Dipole_Debye	4.11665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.143
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	216.91
PM7_COSMO_Volue_cubic_ang	228.12
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	9.143
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-5.021
PM7_Electronigativity_ev	5.021
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	3.058035055798156
OPENEYE_Name	2,3-dihydroxy-4-isopropyl-benzoic acid
SMILES	c1cc(c(c(c1C(=O)O)O)O)C(C)C
Canonical_SMILES	CC(c1ccc(c(c1O)O)C(=O)O)C
InChI	1/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)
AuxInfo	1/1/N:8,9,2,1,10,4,3,6,5,7,13,12,11,14/E:(1,2)(13,14)/F:8,9,2,1,10,4,3,6,5,7,13,12,14,11/E:(1,2)/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;;;s4s8s9;d7;s5;s6;s7;s1;s2;s8;s8;s8;s9;s9;s9;s10;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.8831,1.5057,0;-1.8882,3.2407,0;-2.3856,2.3732,0;1.7313,-1.0038,0;1.735,2.0001,0;0,3.0104,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;-2.8194,2.6219,0;1.7365,2.5001,0;.433,3.2604,0;3.0322,.2444,0;
Duplicates	ChEBI16725
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16725.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16725.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16725.sdf