CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16062_p0_t0 (12785)

Formula C₁₄H₁₃ClN₄

MW 272.74

InChIKey LEAKQIXYSHIHCW-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.0306

PSA 52.54

MR 85.1034

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.48658

PM7_Total_Energy_ev -2905.40732

PM7_Electronic_Energy_ev -20017.08528

PM7_Dipole_Debye 3.33661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 286.6

PM7_COSMO_Volue_cubic_ang 312.04

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 2.748038573193329

OPENEYE_Name 7-chloro-~{N}-methyl-5-(1~{H}-pyrrol-2-yl)-3~{H}-1,4-benzodiazepin-2-amine

SMILES c1cc([nH]c1)C2=NCC(=Nc3c2cc(cc3)Cl)NC

Canonical_SMILES CNC1=Nc2ccc(cc2C(=NC1)c1ccc[nH]1)Cl

InChI 1/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19)/f/h16H

InChI_3D 1S/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19)

AuxInfo 1/1/N:14,1,4,3,2,6,5,13,9,7,8,10,12,11,19,18,17,16,15/F:m/rA:32nCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;s7s10;;s12;;s8d12;d11s13;s6s10;s12s14;s9;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s14;s17;s18;/rC:3.14,-3.311,0;.5003,1.6662,0;-.2322,.9784,0;3.4376,-2.3548,0;.9648,-.2906,0;2.1401,-3.3208,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6215,-1.7742,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;4.5083,3.1717,0;2.0794,2.1743,0;3.5069,.4226,0;1.8159,-2.3744,0;3.5119,3.0868,0;-.7278,-.6857,0;3.4383,-3.7122,0;.3855,2.1528,0;-.711,1.1223,0;3.9114,-2.1949,0;1.081,-.7769,0;1.8514,-3.7291,0;4.032,1.7982,0;4.1769,1.1908,0;4.4659,3.6699,0;4.5508,2.6735,0;5.0065,3.2142,0;1.3383,-2.2265,0;3.2261,3.497,0;

Duplicates DB16062_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16062_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16062_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16062_p0_t0.sdf

Formula	C₁₄H₁₃ClN₄
MW	272.74
InChIKey	LEAKQIXYSHIHCW-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.0306
PSA	52.54
MR	85.1034
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.48658
PM7_Total_Energy_ev	-2905.40732
PM7_Electronic_Energy_ev	-20017.08528
PM7_Dipole_Debye	3.33661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	286.6
PM7_COSMO_Volue_cubic_ang	312.04
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	2.748038573193329
OPENEYE_Name	7-chloro-~{N}-methyl-5-(1~{H}-pyrrol-2-yl)-3~{H}-1,4-benzodiazepin-2-amine
SMILES	c1cc([nH]c1)C2=NCC(=Nc3c2cc(cc3)Cl)NC
Canonical_SMILES	CNC1=Nc2ccc(cc2C(=NC1)c1ccc[nH]1)Cl
InChI	1/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19)/f/h16H
InChI_3D	1S/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19)
AuxInfo	1/1/N:14,1,4,3,2,6,5,13,9,7,8,10,12,11,19,18,17,16,15/F:m/rA:32nCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;s7s10;;s12;;s8d12;d11s13;s6s10;s12s14;s9;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s14;s17;s18;/rC:3.14,-3.311,0;.5003,1.6662,0;-.2322,.9784,0;3.4376,-2.3548,0;.9648,-.2906,0;2.1401,-3.3208,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6215,-1.7742,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;4.5083,3.1717,0;2.0794,2.1743,0;3.5069,.4226,0;1.8159,-2.3744,0;3.5119,3.0868,0;-.7278,-.6857,0;3.4383,-3.7122,0;.3855,2.1528,0;-.711,1.1223,0;3.9114,-2.1949,0;1.081,-.7769,0;1.8514,-3.7291,0;4.032,1.7982,0;4.1769,1.1908,0;4.4659,3.6699,0;4.5508,2.6735,0;5.0065,3.2142,0;1.3383,-2.2265,0;3.2261,3.497,0;
Duplicates	DB16062_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16062_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16062_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16062_p0_t0.sdf