CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34399_t0 (10926)

Formula C₆H₄ClNO₂

MW 157.56

InChIKey CZGCEKJOLUNIFY-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 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 2.6628

PSA 49.66

MR 38.6935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.50855

PM7_Total_Energy_ev -1831.45017

PM7_Electronic_Energy_ev -7803.97868

PM7_Dipole_Debye 3.16898

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.631

PM7_LUMO_Energy_ev -1.696

PM7_COSMO_Area_square_ang 167.61

PM7_COSMO_Volue_cubic_ang 162.91

PM7_Electron_Affinity_ev 1.696

PM7_Ionization_Energy_ev 10.631

PM7_Energy_Gap_ev 8.935

PM7_Global_Hardness_ev 4.4675

PM7_Global_Softness_ev 0.2238388360380526

PM7_Chemical_Potential_ev -6.1635

PM7_Electronigativity_ev 6.1635

PM7_Back_Donation_Energy_ev -1.116875

PM7_Electrophilicity_ev 4.251676804700615

OPENEYE_Name 1-chloro-4-nitro-benzene

SMILES c1cc(ccc1[N+](=O)[O-])Cl

Canonical_SMILES Clc1ccc(cc1)[N](=O)O

InChI 1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H

InChI_3D 1S/C6H5ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,(H,9,10)

AuxInfo 1/0/N:3,4,1,2,6,5,10,7,8,9/E:(1,2)(3,4)(9,10)/CRV:8.5/rA:14nCCCCCCN+O-OClHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;s6;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI34399_t0;ChEBI34399_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34399_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34399_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34399_t0.sdf

Formula	C₆H₄ClNO₂
MW	157.56
InChIKey	CZGCEKJOLUNIFY-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	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	2.6628
PSA	49.66
MR	38.6935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.50855
PM7_Total_Energy_ev	-1831.45017
PM7_Electronic_Energy_ev	-7803.97868
PM7_Dipole_Debye	3.16898
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.631
PM7_LUMO_Energy_ev	-1.696
PM7_COSMO_Area_square_ang	167.61
PM7_COSMO_Volue_cubic_ang	162.91
PM7_Electron_Affinity_ev	1.696
PM7_Ionization_Energy_ev	10.631
PM7_Energy_Gap_ev	8.935
PM7_Global_Hardness_ev	4.4675
PM7_Global_Softness_ev	0.2238388360380526
PM7_Chemical_Potential_ev	-6.1635
PM7_Electronigativity_ev	6.1635
PM7_Back_Donation_Energy_ev	-1.116875
PM7_Electrophilicity_ev	4.251676804700615
OPENEYE_Name	1-chloro-4-nitro-benzene
SMILES	c1cc(ccc1[N+](=O)[O-])Cl
Canonical_SMILES	Clc1ccc(cc1)[N](=O)O
InChI	1/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
InChI_3D	1S/C6H5ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,(H,9,10)
AuxInfo	1/0/N:3,4,1,2,6,5,10,7,8,9/E:(1,2)(3,4)(9,10)/CRV:8.5/rA:14nCCCCCCN+O-OClHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;s6;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI34399_t0;ChEBI34399_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34399_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34399_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34399_t0.sdf