CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16932_s0_p0_t1 (13213)

Formula C₈H₁₀ClN₄

MW 197.65

InChIKey NGFBPQXNJOXHGE-WYWFJRJINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 3.1999

PSA 76.76

MR 53.3418

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 227.46854

PM7_Total_Energy_ev -2120.87281

PM7_Electronic_Energy_ev -11634.60423

PM7_Dipole_Debye 12.02191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.636

PM7_LUMO_Energy_ev -6.068

PM7_COSMO_Area_square_ang 219.09

PM7_COSMO_Volue_cubic_ang 227.8

PM7_Electron_Affinity_ev 6.068

PM7_Ionization_Energy_ev 12.636

PM7_Energy_Gap_ev 6.568

PM7_Global_Hardness_ev 3.284

PM7_Global_Softness_ev 0.30450669914738127

PM7_Chemical_Potential_ev -9.352

PM7_Electronigativity_ev 9.352

PM7_Back_Donation_Energy_ev -0.821

PM7_Electrophilicity_ev 13.316063337393423

OPENEYE_Name [amino-[(~{E})-(2-chlorophenyl)methylazo]methylene]ammonium

SMILES c1ccc(c(c1)CN=NC(=[NH2+])N)Cl

Canonical_SMILES NC(=[NH2])/N=N/Cc1ccccc1Cl

InChI 1/C8H9ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-4H,5H2,(H3,10,11)/p+1/fC8H10ClN4/h10-11H2/q+1

InChI_3D 1S/C8H10ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-4H,5,10-11H2/b13-12+

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,13,11,12,10,9/E:(10,11)/F:m/E:m/rA:23nCCCCCCCCNNNN+ClHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s8w9;s7;d7;s6;s1;s2;s3;s4;s8;s8;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4729,3.995,0;1.735,2.0001,0;2.6054,3.4976,0;2.6025,2.4976,0;3.4759,4.995,0;4.3375,3.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;3.9096,5.2437,0;3.0436,5.2463,0;4.7712,3.7412,0;4.336,2.9925,0;

Duplicates DB16932_s0_p0_t1;DB16932_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16932_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16932_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16932_s0_p0_t1.sdf

Formula	C₈H₁₀ClN₄
MW	197.65
InChIKey	NGFBPQXNJOXHGE-WYWFJRJINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	3.1999
PSA	76.76
MR	53.3418
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	227.46854
PM7_Total_Energy_ev	-2120.87281
PM7_Electronic_Energy_ev	-11634.60423
PM7_Dipole_Debye	12.02191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.636
PM7_LUMO_Energy_ev	-6.068
PM7_COSMO_Area_square_ang	219.09
PM7_COSMO_Volue_cubic_ang	227.8
PM7_Electron_Affinity_ev	6.068
PM7_Ionization_Energy_ev	12.636
PM7_Energy_Gap_ev	6.568
PM7_Global_Hardness_ev	3.284
PM7_Global_Softness_ev	0.30450669914738127
PM7_Chemical_Potential_ev	-9.352
PM7_Electronigativity_ev	9.352
PM7_Back_Donation_Energy_ev	-0.821
PM7_Electrophilicity_ev	13.316063337393423
OPENEYE_Name	[amino-[(~{E})-(2-chlorophenyl)methylazo]methylene]ammonium
SMILES	c1ccc(c(c1)CN=NC(=[NH2+])N)Cl
Canonical_SMILES	NC(=[NH2])/N=N/Cc1ccccc1Cl
InChI	1/C8H9ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-4H,5H2,(H3,10,11)/p+1/fC8H10ClN4/h10-11H2/q+1
InChI_3D	1S/C8H10ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-4H,5,10-11H2/b13-12+
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,13,11,12,10,9/E:(10,11)/F:m/E:m/rA:23nCCCCCCCCNNNN+ClHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s8w9;s7;d7;s6;s1;s2;s3;s4;s8;s8;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4729,3.995,0;1.735,2.0001,0;2.6054,3.4976,0;2.6025,2.4976,0;3.4759,4.995,0;4.3375,3.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;3.9096,5.2437,0;3.0436,5.2463,0;4.7712,3.7412,0;4.336,2.9925,0;
Duplicates	DB16932_s0_p0_t1;DB16932_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16932_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16932_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16932_s0_p0_t1.sdf