CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3259_t0 (1150)

Formula C₉H₅ClN₄

MW 204.62

InChIKey UGTJLJZQQFGTJD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 2.22806

PSA 71.97

MR 53.5547

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.29717

PM7_Total_Energy_ev -2181.74672

PM7_Electronic_Energy_ev -11019.50706

PM7_Dipole_Debye 3.34549

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.584

PM7_LUMO_Energy_ev -1.817

PM7_COSMO_Area_square_ang 232.68

PM7_COSMO_Volue_cubic_ang 232.53

PM7_Electron_Affinity_ev 1.817

PM7_Ionization_Energy_ev 9.584

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -5.7005

PM7_Electronigativity_ev 5.7005

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 4.183816177417278

OPENEYE_Name 2-[(3-chlorophenyl)hydrazono]propanedinitrile

SMILES C(#N)C(=NNc1cccc(c1)Cl)C#N

Canonical_SMILES N#CC(=NNc1cccc(c1)Cl)C#N

InChI 1/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H

InChI_3D 1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H

AuxInfo 1/0/N:3,5,4,6,1,2,8,7,9,14,10,11,13,12/E:(5,6)(11,12)/rA:19nCCCCCCCCCNNNNClHHHHH/rB:;;d3;s3;;s4d6;d5s6;s1s2;t1;t2;d9;s7s12;s8;s3;s4;s5;s6;s13;/rC:4.3316,.4925,0;3.4634,-1.0063,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4648,-.0063,0;5.1983,.9912,0;3.4619,-2.0063,0;2.5995,.495,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;

Duplicates ChEBI3259_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3259_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3259_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3259_t0.sdf

Formula	C₉H₅ClN₄
MW	204.62
InChIKey	UGTJLJZQQFGTJD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	2.22806
PSA	71.97
MR	53.5547
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.29717
PM7_Total_Energy_ev	-2181.74672
PM7_Electronic_Energy_ev	-11019.50706
PM7_Dipole_Debye	3.34549
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.584
PM7_LUMO_Energy_ev	-1.817
PM7_COSMO_Area_square_ang	232.68
PM7_COSMO_Volue_cubic_ang	232.53
PM7_Electron_Affinity_ev	1.817
PM7_Ionization_Energy_ev	9.584
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-5.7005
PM7_Electronigativity_ev	5.7005
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	4.183816177417278
OPENEYE_Name	2-[(3-chlorophenyl)hydrazono]propanedinitrile
SMILES	C(#N)C(=NNc1cccc(c1)Cl)C#N
Canonical_SMILES	N#CC(=NNc1cccc(c1)Cl)C#N
InChI	1/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H
InChI_3D	1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H
AuxInfo	1/0/N:3,5,4,6,1,2,8,7,9,14,10,11,13,12/E:(5,6)(11,12)/rA:19nCCCCCCCCCNNNNClHHHHH/rB:;;d3;s3;;s4d6;d5s6;s1s2;t1;t2;d9;s7s12;s8;s3;s4;s5;s6;s13;/rC:4.3316,.4925,0;3.4634,-1.0063,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4648,-.0063,0;5.1983,.9912,0;3.4619,-2.0063,0;2.5995,.495,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;
Duplicates	ChEBI3259_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3259_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3259_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3259_t0.sdf