CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13429_p0 (11175)

Formula C₁₀H₁₂ClN₃

MW 209.68

InChIKey KWBTZIFLQYYPTH-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 1.8569

PSA 36.42

MR 66.9514

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.57268

PM7_Total_Energy_ev -2215.07338

PM7_Electronic_Energy_ev -13002.06091

PM7_Dipole_Debye 1.94551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.52

PM7_LUMO_Energy_ev -0.188

PM7_COSMO_Area_square_ang 234.71

PM7_COSMO_Volue_cubic_ang 239.73

PM7_Electron_Affinity_ev 0.188

PM7_Ionization_Energy_ev 8.52

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -4.354

PM7_Electronigativity_ev 4.354

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 2.2752419587133943

OPENEYE_Name ~{N}-(2-chloro-4-methyl-phenyl)-4,5-dihydro-1~{H}-imidazol-2-amine

SMILES c1cc(c(cc1C)Cl)NC2=NCCN2

Canonical_SMILES Cc1ccc(c(c1)Cl)NC1=NCCN1

InChI 1/C10H12ClN3/c1-7-2-3-9(8(11)6-7)14-10-12-4-5-13-10/h2-3,6H,4-5H2,1H3,(H2,12,13,14)/f/h12,14H

InChI_3D 1S/C10H12ClN3/c1-7-2-3-9(8(11)6-7)14-10-12-4-5-13-10/h2-3,6H,4-5H2,1H3,(H2,12,13,14)

AuxInfo 1/1/N:10,1,2,8,9,3,4,6,5,7,14,11,12,13/E:(4,5)(12,13)/F:10,1,2,9,8,3,4,6,5,7,14,12,11,13/rA:26nCCCCCCCCCCNNNClHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s4;d7s8;s7s9;s5s7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;s12;s13;/rC:3.5359,-1.063,0;2.7936,-.3928,0;4.7023,.2216,0;4.4892,-.7608,0;3.0068,.5895,0;3.9623,.9017,0;1.3131,.9519,0;;-.3065,.9519,0;5.2285,-1.4342,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;4.1744,1.8789,0;3.4298,-1.5516,0;2.3177,-.546,0;5.179,.3726,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.8918,-1.8038,0;5.5651,-1.0645,0;5.5981,-1.7708,0;.4999,2.0426,0;2.3692,1.7486,0;

Duplicates DB13429_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13429_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13429_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13429_p0.sdf

Formula	C₁₀H₁₂ClN₃
MW	209.68
InChIKey	KWBTZIFLQYYPTH-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	1.8569
PSA	36.42
MR	66.9514
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.57268
PM7_Total_Energy_ev	-2215.07338
PM7_Electronic_Energy_ev	-13002.06091
PM7_Dipole_Debye	1.94551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.52
PM7_LUMO_Energy_ev	-0.188
PM7_COSMO_Area_square_ang	234.71
PM7_COSMO_Volue_cubic_ang	239.73
PM7_Electron_Affinity_ev	0.188
PM7_Ionization_Energy_ev	8.52
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-4.354
PM7_Electronigativity_ev	4.354
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	2.2752419587133943
OPENEYE_Name	~{N}-(2-chloro-4-methyl-phenyl)-4,5-dihydro-1~{H}-imidazol-2-amine
SMILES	c1cc(c(cc1C)Cl)NC2=NCCN2
Canonical_SMILES	Cc1ccc(c(c1)Cl)NC1=NCCN1
InChI	1/C10H12ClN3/c1-7-2-3-9(8(11)6-7)14-10-12-4-5-13-10/h2-3,6H,4-5H2,1H3,(H2,12,13,14)/f/h12,14H
InChI_3D	1S/C10H12ClN3/c1-7-2-3-9(8(11)6-7)14-10-12-4-5-13-10/h2-3,6H,4-5H2,1H3,(H2,12,13,14)
AuxInfo	1/1/N:10,1,2,8,9,3,4,6,5,7,14,11,12,13/E:(4,5)(12,13)/F:10,1,2,9,8,3,4,6,5,7,14,12,11,13/rA:26nCCCCCCCCCCNNNClHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s4;d7s8;s7s9;s5s7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;s12;s13;/rC:3.5359,-1.063,0;2.7936,-.3928,0;4.7023,.2216,0;4.4892,-.7608,0;3.0068,.5895,0;3.9623,.9017,0;1.3131,.9519,0;;-.3065,.9519,0;5.2285,-1.4342,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;4.1744,1.8789,0;3.4298,-1.5516,0;2.3177,-.546,0;5.179,.3726,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.8918,-1.8038,0;5.5651,-1.0645,0;5.5981,-1.7708,0;.4999,2.0426,0;2.3692,1.7486,0;
Duplicates	DB13429_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13429_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13429_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13429_p0.sdf