CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47106 (13757)

Formula C₈H₇ClO₃

MW 186.59

InChIKey IYTUKSIOQKTZEG-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

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 0.78

logP 1.6727

PSA 57.53

MR 45.0198

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.12021

PM7_Total_Energy_ev -2230.23332

PM7_Electronic_Energy_ev -10635.51541

PM7_Dipole_Debye 3.47234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 199.15

PM7_COSMO_Volue_cubic_ang 202.09

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 8.908

PM7_Global_Hardness_ev 4.454

PM7_Global_Softness_ev 0.224517287831163

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -1.1135

PM7_Electrophilicity_ev 2.794131230354737

OPENEYE_Name 2-(3-chloro-4-hydroxy-phenyl)acetic acid

SMILES c1cc(c(cc1CC(=O)O)Cl)O

Canonical_SMILES OC(=O)Cc1ccc(c(c1)Cl)O

InChI 1/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)/f/h11H

InChI_3D 1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,8,4,6,5,7,12,10,9,11/E:(11,12)/F:1,2,3,8,4,6,5,7,12,10,11,9/rA:19nCCCCCCCCOOOClHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;d7;s5;s7;s6;s1;s2;s3;s8;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;2.5966,-1.505,0;-1.735,2.0001,0;3.4648,-.0063,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;3.8975,-.2569,0;

Duplicates ChEBI47106

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47106.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47106.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47106.sdf

Formula	C₈H₇ClO₃
MW	186.59
InChIKey	IYTUKSIOQKTZEG-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
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	0.78
logP	1.6727
PSA	57.53
MR	45.0198
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.12021
PM7_Total_Energy_ev	-2230.23332
PM7_Electronic_Energy_ev	-10635.51541
PM7_Dipole_Debye	3.47234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	199.15
PM7_COSMO_Volue_cubic_ang	202.09
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	8.908
PM7_Global_Hardness_ev	4.454
PM7_Global_Softness_ev	0.224517287831163
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-1.1135
PM7_Electrophilicity_ev	2.794131230354737
OPENEYE_Name	2-(3-chloro-4-hydroxy-phenyl)acetic acid
SMILES	c1cc(c(cc1CC(=O)O)Cl)O
Canonical_SMILES	OC(=O)Cc1ccc(c(c1)Cl)O
InChI	1/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)/f/h11H
InChI_3D	1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,8,4,6,5,7,12,10,9,11/E:(11,12)/F:1,2,3,8,4,6,5,7,12,10,11,9/rA:19nCCCCCCCCOOOClHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;d7;s5;s7;s6;s1;s2;s3;s8;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;2.5966,-1.505,0;-1.735,2.0001,0;3.4648,-.0063,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;3.8975,-.2569,0;
Duplicates	ChEBI47106
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47106.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47106.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47106.sdf