CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34270_t0 (10821)

Formula C₆H₄ClNO₂

MW 157.56

InChIKey BFCFYVKQTRLZHA-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 14.9653

PM7_Total_Energy_ev -1831.29623

PM7_Electronic_Energy_ev -7976.21101

PM7_Dipole_Debye 5.43948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.496

PM7_LUMO_Energy_ev -1.298

PM7_COSMO_Area_square_ang 165.49

PM7_COSMO_Volue_cubic_ang 164.32

PM7_Electron_Affinity_ev 1.298

PM7_Ionization_Energy_ev 10.496

PM7_Energy_Gap_ev 9.198

PM7_Global_Hardness_ev 4.599

PM7_Global_Softness_ev 0.21743857360295715

PM7_Chemical_Potential_ev -5.897

PM7_Electronigativity_ev 5.897

PM7_Back_Donation_Energy_ev -1.14975

PM7_Electrophilicity_ev 3.7806706892802784

OPENEYE_Name 1-chloro-2-nitro-benzene

SMILES c1ccc(c(c1)[N+](=O)[O-])Cl

Canonical_SMILES O[N](=O)c1ccccc1Cl

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

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

AuxInfo 1/0/N:2,1,4,3,6,5,10,7,8,9/E:(9,10)/CRV:8.5/rA:14nCCCCCCN+O-OClHHHH/rB:d1;s1;s2;d3;d4s5;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;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;

Duplicates ChEBI34270_t0;ChEBI34270_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34270_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34270_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34270_t0.sdf

Formula	C₆H₄ClNO₂
MW	157.56
InChIKey	BFCFYVKQTRLZHA-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	14.9653
PM7_Total_Energy_ev	-1831.29623
PM7_Electronic_Energy_ev	-7976.21101
PM7_Dipole_Debye	5.43948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.496
PM7_LUMO_Energy_ev	-1.298
PM7_COSMO_Area_square_ang	165.49
PM7_COSMO_Volue_cubic_ang	164.32
PM7_Electron_Affinity_ev	1.298
PM7_Ionization_Energy_ev	10.496
PM7_Energy_Gap_ev	9.198
PM7_Global_Hardness_ev	4.599
PM7_Global_Softness_ev	0.21743857360295715
PM7_Chemical_Potential_ev	-5.897
PM7_Electronigativity_ev	5.897
PM7_Back_Donation_Energy_ev	-1.14975
PM7_Electrophilicity_ev	3.7806706892802784
OPENEYE_Name	1-chloro-2-nitro-benzene
SMILES	c1ccc(c(c1)[N+](=O)[O-])Cl
Canonical_SMILES	O[N](=O)c1ccccc1Cl
InChI	1/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
InChI_3D	1S/C6H5ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,(H,9,10)
AuxInfo	1/0/N:2,1,4,3,6,5,10,7,8,9/E:(9,10)/CRV:8.5/rA:14nCCCCCCN+O-OClHHHH/rB:d1;s1;s2;d3;d4s5;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;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;
Duplicates	ChEBI34270_t0;ChEBI34270_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34270_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34270_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34270_t0.sdf