CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198193_t1 (2541109)

Formula C₁₇H₁₂Cl₂N₄

MW 343.21

InChIKey RCFKPWAQCIWSRF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 3.84

PSA 43.07

MR 95.661

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.33722

PM7_Total_Energy_ev -3526.31535

PM7_Electronic_Energy_ev -26878.19175

PM7_Dipole_Debye 5.92255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.762

PM7_LUMO_Energy_ev -1.337

PM7_COSMO_Area_square_ang 311.81

PM7_COSMO_Volue_cubic_ang 368.25

PM7_Electron_Affinity_ev 1.337

PM7_Ionization_Energy_ev 9.762

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -5.5495

PM7_Electronigativity_ev 5.5495

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 3.655424362017804

OPENEYE_Name (6~{R})-8-chloro-6-(2-chlorophenyl)-10-methyl-6~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

SMILES c1ccc(c(c1)C2c3cc(cc(c3-n4cnnc4C=N2)C)Cl)Cl

Canonical_SMILES Clc1cc(C)c2c(c1)[C@@H](N=Cc1n2cnn1)c1ccccc1Cl

InChI 1/C17H12Cl2N4/c1-10-6-11(18)7-13-16(12-4-2-3-5-14(12)19)20-8-15-22-21-9-23(15)17(10)13/h2-9,16H,1H3

InChI_3D 1S/C17H12Cl2N4/c1-10-6-11(18)7-13-16(12-4-2-3-5-14(12)19)20-8-15-22-21-9-23(15)17(10)13/h2-9,16H,1H3/t16-/m0/s1

AuxInfo 1/0/N:17,1,2,3,4,6,5,16,7,10,13,8,9,12,14,15,11,23,22,20,18,19,21/rA:35cCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5;s6;s9d10;d4s8;s5d6;;s8s9;s14;s10;d7;d14s18;s15d16;s7s11s14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s17;s17;/rC:4.8527,-1.4467,0;4.4959,-2.381,0;4.2265,-.667,0;3.5029,-2.537,0;.9625,-.298,0;-.2249,.9801,0;1.777,3.1217,0;3.2335,-.823,0;1.6936,.3883,0;.513,1.6623,0;1.4689,1.3684,0;2.8666,-1.7589,0;;3.0964,2.1676,0;2.6074,-.0433,0;3.7309,1.3795,0;.2909,2.6373,0;2.5897,3.7152,0;3.4052,3.1254,0;3.5149,.3951,0;2.09,2.1653,0;1.8788,-1.9141,0;-.733,-.6802,0;5.3466,-1.3691,0;4.8106,-2.7694,0;4.4069,-.2007,0;3.3245,-3.0041,0;1.0749,-.7852,0;-.7026,1.1276,0;1.3011,3.2751,0;2.2978,-.4359,0;4.2176,1.4939,0;.7784,2.7484,0;-.1966,2.5263,0;.1799,3.1248,0;

Duplicates CHEMBL5198193_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198193_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198193_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198193_t1.sdf

Formula	C₁₇H₁₂Cl₂N₄
MW	343.21
InChIKey	RCFKPWAQCIWSRF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	3.84
PSA	43.07
MR	95.661
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.33722
PM7_Total_Energy_ev	-3526.31535
PM7_Electronic_Energy_ev	-26878.19175
PM7_Dipole_Debye	5.92255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.762
PM7_LUMO_Energy_ev	-1.337
PM7_COSMO_Area_square_ang	311.81
PM7_COSMO_Volue_cubic_ang	368.25
PM7_Electron_Affinity_ev	1.337
PM7_Ionization_Energy_ev	9.762
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-5.5495
PM7_Electronigativity_ev	5.5495
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	3.655424362017804
OPENEYE_Name	(6~{R})-8-chloro-6-(2-chlorophenyl)-10-methyl-6~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES	c1ccc(c(c1)C2c3cc(cc(c3-n4cnnc4C=N2)C)Cl)Cl
Canonical_SMILES	Clc1cc(C)c2c(c1)[C@@H](N=Cc1n2cnn1)c1ccccc1Cl
InChI	1/C17H12Cl2N4/c1-10-6-11(18)7-13-16(12-4-2-3-5-14(12)19)20-8-15-22-21-9-23(15)17(10)13/h2-9,16H,1H3
InChI_3D	1S/C17H12Cl2N4/c1-10-6-11(18)7-13-16(12-4-2-3-5-14(12)19)20-8-15-22-21-9-23(15)17(10)13/h2-9,16H,1H3/t16-/m0/s1
AuxInfo	1/0/N:17,1,2,3,4,6,5,16,7,10,13,8,9,12,14,15,11,23,22,20,18,19,21/rA:35cCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5;s6;s9d10;d4s8;s5d6;;s8s9;s14;s10;d7;d14s18;s15d16;s7s11s14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s17;s17;/rC:4.8527,-1.4467,0;4.4959,-2.381,0;4.2265,-.667,0;3.5029,-2.537,0;.9625,-.298,0;-.2249,.9801,0;1.777,3.1217,0;3.2335,-.823,0;1.6936,.3883,0;.513,1.6623,0;1.4689,1.3684,0;2.8666,-1.7589,0;;3.0964,2.1676,0;2.6074,-.0433,0;3.7309,1.3795,0;.2909,2.6373,0;2.5897,3.7152,0;3.4052,3.1254,0;3.5149,.3951,0;2.09,2.1653,0;1.8788,-1.9141,0;-.733,-.6802,0;5.3466,-1.3691,0;4.8106,-2.7694,0;4.4069,-.2007,0;3.3245,-3.0041,0;1.0749,-.7852,0;-.7026,1.1276,0;1.3011,3.2751,0;2.2978,-.4359,0;4.2176,1.4939,0;.7784,2.7484,0;-.1966,2.5263,0;.1799,3.1248,0;
Duplicates	CHEMBL5198193_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198193_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198193_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198193_t1.sdf