CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16932_s0_p7_t0 (13214)

Formula C₈H₁₀ClN₄

MW 197.65

InChIKey PDWJALXSRRSUHR-DETFPOBANA-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 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 2.5621

PSA 76.43

MR 54.9725

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.0211

PM7_Total_Energy_ev -2121.68238

PM7_Electronic_Energy_ev -11399.062

PM7_Dipole_Debye 13.82761

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.58

PM7_LUMO_Energy_ev -4.68

PM7_COSMO_Area_square_ang 224.8

PM7_COSMO_Volue_cubic_ang 224.09

PM7_Electron_Affinity_ev 4.68

PM7_Ionization_Energy_ev 12.58

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -8.63

PM7_Electronigativity_ev 8.63

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 9.427455696202532

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

SMILES c1ccc(c(c1)C=NNC(=[NH2+])N)Cl

Canonical_SMILES NC(=[NH2])N/N=C/c1ccccc1Cl

InChI 1/C8H9ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5H,(H4,10,11,13)/p+1/fC8H10ClN4/h13H,10-11H2/q+1

InChI_3D 1S/C8H10ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5,13H,10-11H2/b12-5+

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,13,9,11,10,12/E:(10,11)/F:m/E:m/rA:23nCCCCCCCCN+NNNClHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;d8;w7;s8;s8s10;s6;s1;s2;s3;s4;s7;s9;s11;s11;s12;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;4.3286,.4925,0;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;4.7609,.2412,0;

Duplicates DB16932_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16932_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16932_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16932_s0_p7_t0.sdf

Formula	C₈H₁₀ClN₄
MW	197.65
InChIKey	PDWJALXSRRSUHR-DETFPOBANA-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	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	2.5621
PSA	76.43
MR	54.9725
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.0211
PM7_Total_Energy_ev	-2121.68238
PM7_Electronic_Energy_ev	-11399.062
PM7_Dipole_Debye	13.82761
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.58
PM7_LUMO_Energy_ev	-4.68
PM7_COSMO_Area_square_ang	224.8
PM7_COSMO_Volue_cubic_ang	224.09
PM7_Electron_Affinity_ev	4.68
PM7_Ionization_Energy_ev	12.58
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-8.63
PM7_Electronigativity_ev	8.63
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	9.427455696202532
OPENEYE_Name	[amino-[(2~{E})-2-[(2-chlorophenyl)methylene]hydrazino]methylene]ammonium
SMILES	c1ccc(c(c1)C=NNC(=[NH2+])N)Cl
Canonical_SMILES	NC(=[NH2])N/N=C/c1ccccc1Cl
InChI	1/C8H9ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5H,(H4,10,11,13)/p+1/fC8H10ClN4/h13H,10-11H2/q+1
InChI_3D	1S/C8H10ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5,13H,10-11H2/b12-5+
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,13,9,11,10,12/E:(10,11)/F:m/E:m/rA:23nCCCCCCCCN+NNNClHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;d8;w7;s8;s8s10;s6;s1;s2;s3;s4;s7;s9;s11;s11;s12;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;4.3286,.4925,0;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;4.7609,.2412,0;
Duplicates	DB16932_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16932_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16932_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16932_s0_p7_t0.sdf