CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2177 (484)

Formula C₆H₅ClO₃

MW 160.56

InChIKey GVZRJQSQNLOFNR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 1.4568

PSA 60.69

MR 37.521

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.71985

PM7_Total_Energy_ev -1956.96267

PM7_Electronic_Energy_ev -8474.84095

PM7_Dipole_Debye 2.98827

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 165.18

PM7_COSMO_Volue_cubic_ang 161.83

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 2.88082250755287

OPENEYE_Name 6-chlorobenzene-1,2,4-triol

SMILES c1c(cc(c(c1O)O)Cl)O

Canonical_SMILES Oc1cc(O)c(c(c1)Cl)O

InChI 1/C6H5ClO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,8-10H

InChI_3D 1S/C6H5ClO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,8-10H

AuxInfo 1/0/N:2,1,3,6,4,5,10,7,8,9/rA:15nCCCCCCOOOClHHHHH/rB:;d1s2;s1;d4;d2s5;s3;s4;s5;s6;s1;s2;s7;s8;s9;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.7321,-.5038,0;2.1662,.2456,0;1.7365,2.5001,0;

Duplicates ChEBI2177

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2177.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2177.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2177.sdf

Formula	C₆H₅ClO₃
MW	160.56
InChIKey	GVZRJQSQNLOFNR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	1.4568
PSA	60.69
MR	37.521
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.71985
PM7_Total_Energy_ev	-1956.96267
PM7_Electronic_Energy_ev	-8474.84095
PM7_Dipole_Debye	2.98827
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	165.18
PM7_COSMO_Volue_cubic_ang	161.83
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	2.88082250755287
OPENEYE_Name	6-chlorobenzene-1,2,4-triol
SMILES	c1c(cc(c(c1O)O)Cl)O
Canonical_SMILES	Oc1cc(O)c(c(c1)Cl)O
InChI	1/C6H5ClO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,8-10H
InChI_3D	1S/C6H5ClO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,8-10H
AuxInfo	1/0/N:2,1,3,6,4,5,10,7,8,9/rA:15nCCCCCCOOOClHHHHH/rB:;d1s2;s1;d4;d2s5;s3;s4;s5;s6;s1;s2;s7;s8;s9;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.7321,-.5038,0;2.1662,.2456,0;1.7365,2.5001,0;
Duplicates	ChEBI2177
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2177.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2177.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2177.sdf