CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177748 (94011)

Formula C₆H₆ClNO₂

MW 159.57

InChIKey WVNYAOFZOVIPNB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 1.9197

PSA 52.49

MR 38.7032

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.22377

PM7_Total_Energy_ev -1859.81142

PM7_Electronic_Energy_ev -8347.39488

PM7_Dipole_Debye 1.67684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev -0.338

PM7_COSMO_Area_square_ang 170.17

PM7_COSMO_Volue_cubic_ang 166.53

PM7_Electron_Affinity_ev 0.338

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -4.3875

PM7_Electronigativity_ev 4.3875

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 2.3768559390048156

OPENEYE_Name 2-chloro-6-(hydroxyamino)phenol

SMILES c1cc(c(c(c1)Cl)O)NO

Canonical_SMILES ONc1cccc(c1O)Cl

InChI 1/C6H6ClNO2/c7-4-2-1-3-5(8-10)6(4)9/h1-3,8-10H

InChI_3D 1S/C6H6ClNO2/c7-4-2-1-3-5(8-10)6(4)9/h1-3,8-10H

AuxInfo 1/0/N:1,3,2,6,4,5,10,7,8,9/rA:16nCCCCCCNOOClHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s6;s1;s2;s3;s7;s8;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.7321,-.5038,0;1.7365,2.5001,0;3.0322,.2444,0;

Duplicates ChEBI177748

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177748.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177748.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177748.sdf

Formula	C₆H₆ClNO₂
MW	159.57
InChIKey	WVNYAOFZOVIPNB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	1.9197
PSA	52.49
MR	38.7032
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.22377
PM7_Total_Energy_ev	-1859.81142
PM7_Electronic_Energy_ev	-8347.39488
PM7_Dipole_Debye	1.67684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	-0.338
PM7_COSMO_Area_square_ang	170.17
PM7_COSMO_Volue_cubic_ang	166.53
PM7_Electron_Affinity_ev	0.338
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-4.3875
PM7_Electronigativity_ev	4.3875
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	2.3768559390048156
OPENEYE_Name	2-chloro-6-(hydroxyamino)phenol
SMILES	c1cc(c(c(c1)Cl)O)NO
Canonical_SMILES	ONc1cccc(c1O)Cl
InChI	1/C6H6ClNO2/c7-4-2-1-3-5(8-10)6(4)9/h1-3,8-10H
InChI_3D	1S/C6H6ClNO2/c7-4-2-1-3-5(8-10)6(4)9/h1-3,8-10H
AuxInfo	1/0/N:1,3,2,6,4,5,10,7,8,9/rA:16nCCCCCCNOOClHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s6;s1;s2;s3;s7;s8;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.7321,-.5038,0;1.7365,2.5001,0;3.0322,.2444,0;
Duplicates	ChEBI177748
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177748.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177748.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177748.sdf