CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13611 (11384)

Formula C₁₅H₁₃ClN₂

MW 256.73

InChIKey WNAQOLSMVPFGTE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 4.0464

PSA 17.82

MR 75.458

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.75491

PM7_Total_Energy_ev -2656.41802

PM7_Electronic_Energy_ev -17799.11827

PM7_Dipole_Debye 3.80013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 273.47

PM7_COSMO_Volue_cubic_ang 304.55

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -4.778

PM7_Electronigativity_ev 4.778

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 2.7353563383656843

OPENEYE_Name 1-[(4-chlorophenyl)methyl]-2-methyl-benzimidazole

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)C

Canonical_SMILES Clc1ccc(cc1)Cn1c(C)nc2c1cccc2

InChI 1/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3

InChI_3D 1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3

AuxInfo 1/0/N:14,1,2,5,6,3,4,7,8,15,13,9,12,10,11,18,16,17/E:(6,7)(8,9)/rA:31nCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s13;s9;s10d13;s11s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;/rC:;0,1.0058,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;4.2858,.5023,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;3.4784,2.1133,0;2.5273,2.4224,0;

Duplicates DB13611

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13611.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13611.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13611.sdf

Formula	C₁₅H₁₃ClN₂
MW	256.73
InChIKey	WNAQOLSMVPFGTE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	4.0464
PSA	17.82
MR	75.458
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.75491
PM7_Total_Energy_ev	-2656.41802
PM7_Electronic_Energy_ev	-17799.11827
PM7_Dipole_Debye	3.80013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	273.47
PM7_COSMO_Volue_cubic_ang	304.55
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-4.778
PM7_Electronigativity_ev	4.778
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	2.7353563383656843
OPENEYE_Name	1-[(4-chlorophenyl)methyl]-2-methyl-benzimidazole
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)C
Canonical_SMILES	Clc1ccc(cc1)Cn1c(C)nc2c1cccc2
InChI	1/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3
InChI_3D	1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3
AuxInfo	1/0/N:14,1,2,5,6,3,4,7,8,15,13,9,12,10,11,18,16,17/E:(6,7)(8,9)/rA:31nCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s13;s9;s10d13;s11s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;/rC:;0,1.0058,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;4.2858,.5023,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;3.4784,2.1133,0;2.5273,2.4224,0;
Duplicates	DB13611
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13611.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13611.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13611.sdf