CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1046_m1 (251)

Formula C₆H₇ClN₂

MW 142.59

InChIKey GHGPIPTUDQZJJS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.3989

PSA 38.05

MR 38.6581

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.441

PM7_Total_Energy_ev -1469.59188

PM7_Electronic_Energy_ev -6713.39738

PM7_Dipole_Debye 2.45801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev -0.034

PM7_COSMO_Area_square_ang 165.3

PM7_COSMO_Volue_cubic_ang 159.9

PM7_Electron_Affinity_ev 0.034

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -4.2365

PM7_Electronigativity_ev 4.2365

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 2.1353875371802498

OPENEYE_Name (2-chlorophenyl)hydrazine

SMILES c1ccc(c(c1)NN)Cl

Canonical_SMILES NNc1ccccc1Cl

InChI 1/C6H7ClN2/c7-5-3-1-2-4-6(5)9-8/h1-4,9H,8H2

InChI_3D 1S/C6H7ClN2/c7-5-3-1-2-4-6(5)9-8/h1-4,9H,8H2

AuxInfo 1/0/N:2,1,4,3,6,5,9,7,8/rA:16nCCCCCCNNClHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;s1;s2;s3;s4;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3057,3.2514,0;2.1717,3.2489,0;2.1673,1.7489,0;

Duplicates ChEBI1046_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1046_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1046_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1046_m1.sdf

Formula	C₆H₇ClN₂
MW	142.59
InChIKey	GHGPIPTUDQZJJS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.3989
PSA	38.05
MR	38.6581
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.441
PM7_Total_Energy_ev	-1469.59188
PM7_Electronic_Energy_ev	-6713.39738
PM7_Dipole_Debye	2.45801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	-0.034
PM7_COSMO_Area_square_ang	165.3
PM7_COSMO_Volue_cubic_ang	159.9
PM7_Electron_Affinity_ev	0.034
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-4.2365
PM7_Electronigativity_ev	4.2365
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	2.1353875371802498
OPENEYE_Name	(2-chlorophenyl)hydrazine
SMILES	c1ccc(c(c1)NN)Cl
Canonical_SMILES	NNc1ccccc1Cl
InChI	1/C6H7ClN2/c7-5-3-1-2-4-6(5)9-8/h1-4,9H,8H2
InChI_3D	1S/C6H7ClN2/c7-5-3-1-2-4-6(5)9-8/h1-4,9H,8H2
AuxInfo	1/0/N:2,1,4,3,6,5,9,7,8/rA:16nCCCCCCNNClHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;s1;s2;s3;s4;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3057,3.2514,0;2.1717,3.2489,0;2.1673,1.7489,0;
Duplicates	ChEBI1046_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1046_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1046_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1046_m1.sdf