CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197731 (2540625)

Formula C₈H₈ClN₃

MW 181.62

InChIKey SXLPXHZFEJYXBB-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.3901

PSA 43.84

MR 50.4094

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.64199

PM7_Total_Energy_ev -1915.24284

PM7_Electronic_Energy_ev -10350.13459

PM7_Dipole_Debye 4.05493

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -0.319

PM7_COSMO_Area_square_ang 192.32

PM7_COSMO_Volue_cubic_ang 197.61

PM7_Electron_Affinity_ev 0.319

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -4.483

PM7_Electronigativity_ev 4.483

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 2.41321914024976

OPENEYE_Name 7-chloro-1-methyl-benzimidazol-2-amine

SMILES c1cc2c(c(c1)Cl)n(c(n2)N)C

Canonical_SMILES Clc1cccc2c1n(C)c(n2)N

InChI 1/C8H8ClN3/c1-12-7-5(9)3-2-4-6(7)11-8(12)10/h2-4H,1H3,(H2,10,11)/f/h10H2

InChI_3D 1S/C8H8ClN3/c1-12-7-5(9)3-2-4-6(7)11-8(12)10/h2-4H,1H3,(H2,10,11)

AuxInfo 1/1/N:8,1,3,2,6,4,5,7,12,11,9,10/F:m/rA:20nCCCCCCCCNNNClHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s4d7;s5s7s8;s7;s6;s1;s2;s3;s8;s8;s8;s11;s11;/rC:;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;3.2858,.5022,0;3.0028,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;.868,2.5137,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;4.5358,.0693,0;4.5358,.9353,0;

Duplicates CHEMBL5197731

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197731.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197731.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197731.sdf

Formula	C₈H₈ClN₃
MW	181.62
InChIKey	SXLPXHZFEJYXBB-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.3901
PSA	43.84
MR	50.4094
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.64199
PM7_Total_Energy_ev	-1915.24284
PM7_Electronic_Energy_ev	-10350.13459
PM7_Dipole_Debye	4.05493
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-0.319
PM7_COSMO_Area_square_ang	192.32
PM7_COSMO_Volue_cubic_ang	197.61
PM7_Electron_Affinity_ev	0.319
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-4.483
PM7_Electronigativity_ev	4.483
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	2.41321914024976
OPENEYE_Name	7-chloro-1-methyl-benzimidazol-2-amine
SMILES	c1cc2c(c(c1)Cl)n(c(n2)N)C
Canonical_SMILES	Clc1cccc2c1n(C)c(n2)N
InChI	1/C8H8ClN3/c1-12-7-5(9)3-2-4-6(7)11-8(12)10/h2-4H,1H3,(H2,10,11)/f/h10H2
InChI_3D	1S/C8H8ClN3/c1-12-7-5(9)3-2-4-6(7)11-8(12)10/h2-4H,1H3,(H2,10,11)
AuxInfo	1/1/N:8,1,3,2,6,4,5,7,12,11,9,10/F:m/rA:20nCCCCCCCCNNNClHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s4d7;s5s7s8;s7;s6;s1;s2;s3;s8;s8;s8;s11;s11;/rC:;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;3.2858,.5022,0;3.0028,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;.868,2.5137,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;4.5358,.0693,0;4.5358,.9353,0;
Duplicates	CHEMBL5197731
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197731.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197731.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197731.sdf