CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07239_p0 (6640)

Formula C₁₆H₁₃ClN₄

MW 296.76

InChIKey YJLVMTVZVJSNHG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.92438

PSA 67.63

MR 83.8294

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.36148

PM7_Total_Energy_ev -3150.8391

PM7_Electronic_Energy_ev -23022.80592

PM7_Dipole_Debye 6.28249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 292.77

PM7_COSMO_Volue_cubic_ang 347.06

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 8.331

PM7_Global_Hardness_ev 4.1655

PM7_Global_Softness_ev 0.24006721882126997

PM7_Chemical_Potential_ev -5.1485

PM7_Electronigativity_ev 5.1485

PM7_Back_Donation_Energy_ev -1.041375

PM7_Electrophilicity_ev 3.181737156403793

OPENEYE_Name 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-benzimidazole-5-carbonitrile

SMILES C(#N)c1cc2c(c(c1c3ccccc3Cl)CN)n(cn2)C

Canonical_SMILES NCc1c(c(C#N)cc2c1n(C)cn2)c1ccccc1Cl

InChI 1/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3

InChI_3D 1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3

AuxInfo 1/0/N:15,2,3,4,5,6,1,16,7,8,9,11,14,12,10,13,21,17,20,18,19/rA:34nCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHH/rB:;d2;s2;s3;;;s1d6;d4;s8s9;d10;s6;s11d12;d5s9;;s11;t1;d7s12;s7s13s15;s16;s14;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s20;s20;/rC:-.8653,-.5012,0;-2.3855,3.3791,0;-3.253,2.8817,0;-1.518,2.8816,0;-3.2531,1.8765,0;.868,-.4979,0;3.2858,.5022,0;;-1.5181,1.8764,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;-2.3856,1.3687,0;3.0028,2.2678,0;.868,2.5137,0;-1.7306,-1.0024,0;2.6938,-.3126,0;2.6938,1.3168,0;.868,3.5137,0;-2.3856,.3687,0;-2.3855,3.8791,0;-3.6857,3.1323,0;-1.0854,3.1322,0;-3.6868,1.6277,0;.8677,-.9979,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;.368,2.5137,0;1.368,2.5137,0;.435,3.7637,0;1.301,3.7637,0;

Duplicates DB07239_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07239_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07239_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07239_p0.sdf

Formula	C₁₆H₁₃ClN₄
MW	296.76
InChIKey	YJLVMTVZVJSNHG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.92438
PSA	67.63
MR	83.8294
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.36148
PM7_Total_Energy_ev	-3150.8391
PM7_Electronic_Energy_ev	-23022.80592
PM7_Dipole_Debye	6.28249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	292.77
PM7_COSMO_Volue_cubic_ang	347.06
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	8.331
PM7_Global_Hardness_ev	4.1655
PM7_Global_Softness_ev	0.24006721882126997
PM7_Chemical_Potential_ev	-5.1485
PM7_Electronigativity_ev	5.1485
PM7_Back_Donation_Energy_ev	-1.041375
PM7_Electrophilicity_ev	3.181737156403793
OPENEYE_Name	7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-benzimidazole-5-carbonitrile
SMILES	C(#N)c1cc2c(c(c1c3ccccc3Cl)CN)n(cn2)C
Canonical_SMILES	NCc1c(c(C#N)cc2c1n(C)cn2)c1ccccc1Cl
InChI	1/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3
InChI_3D	1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3
AuxInfo	1/0/N:15,2,3,4,5,6,1,16,7,8,9,11,14,12,10,13,21,17,20,18,19/rA:34nCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHH/rB:;d2;s2;s3;;;s1d6;d4;s8s9;d10;s6;s11d12;d5s9;;s11;t1;d7s12;s7s13s15;s16;s14;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s20;s20;/rC:-.8653,-.5012,0;-2.3855,3.3791,0;-3.253,2.8817,0;-1.518,2.8816,0;-3.2531,1.8765,0;.868,-.4979,0;3.2858,.5022,0;;-1.5181,1.8764,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;-2.3856,1.3687,0;3.0028,2.2678,0;.868,2.5137,0;-1.7306,-1.0024,0;2.6938,-.3126,0;2.6938,1.3168,0;.868,3.5137,0;-2.3856,.3687,0;-2.3855,3.8791,0;-3.6857,3.1323,0;-1.0854,3.1322,0;-3.6868,1.6277,0;.8677,-.9979,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;.368,2.5137,0;1.368,2.5137,0;.435,3.7637,0;1.301,3.7637,0;
Duplicates	DB07239_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07239_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07239_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07239_p0.sdf