CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198193_t0 (2541108)

Formula C₁₇H₁₂Cl₂N₄

MW 343.21

InChIKey VURNCQWQZXQNMG-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 0

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 4.42

logP 3.6691

PSA 43.07

MR 95.661

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.59772

PM7_Total_Energy_ev -3526.67921

PM7_Electronic_Energy_ev -26559.26037

PM7_Dipole_Debye 6.81723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.93

PM7_LUMO_Energy_ev -1.405

PM7_COSMO_Area_square_ang 319.04

PM7_COSMO_Volue_cubic_ang 372.49

PM7_Electron_Affinity_ev 1.405

PM7_Ionization_Energy_ev 9.93

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -5.6675

PM7_Electronigativity_ev 5.6675

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 3.7678071847507333

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

SMILES c1ccc(c(c1)C2=NCc3nncn3-c4c2cc(cc4C)Cl)Cl

Canonical_SMILES Clc1cc(C)c2c(c1)C(=NCc1n2cnn1)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/h2-7,9H,8H2,1H3

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/h2-7,9H,8H2,1H3

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:35nCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5;s6;s9d10;d4s8;s5d6;;s8s9;s14;s10;d7;d14s18;d15s16;s7s11s14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s17;/rC:1.7496,-3.2972,0;2.6149,-3.7984,0;1.7453,-2.2971,0;3.4847,-3.2946,0;.9625,-.298,0;-.2249,.9801,0;1.777,3.1217,0;2.6151,-1.7933,0;1.6936,.3883,0;.513,1.6623,0;1.4689,1.3684,0;3.4892,-2.2895,0;;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;4.3545,-1.7882,0;-.733,-.6802,0;1.317,-3.5478,0;2.6149,-4.2984,0;1.3115,-2.0484,0;3.9174,-3.5452,0;1.0749,-.7852,0;-.7026,1.1276,0;1.3011,3.2751,0;4.0403,1.7722,0;4.1829,1.1658,0;.7784,2.7484,0;-.1966,2.5263,0;.1799,3.1248,0;

Duplicates CHEMBL5198193_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198193_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198193_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198193_t0.sdf

Formula	C₁₇H₁₂Cl₂N₄
MW	343.21
InChIKey	VURNCQWQZXQNMG-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	0
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	4.42
logP	3.6691
PSA	43.07
MR	95.661
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.59772
PM7_Total_Energy_ev	-3526.67921
PM7_Electronic_Energy_ev	-26559.26037
PM7_Dipole_Debye	6.81723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.93
PM7_LUMO_Energy_ev	-1.405
PM7_COSMO_Area_square_ang	319.04
PM7_COSMO_Volue_cubic_ang	372.49
PM7_Electron_Affinity_ev	1.405
PM7_Ionization_Energy_ev	9.93
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-5.6675
PM7_Electronigativity_ev	5.6675
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	3.7678071847507333
OPENEYE_Name	8-chloro-6-(2-chlorophenyl)-10-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES	c1ccc(c(c1)C2=NCc3nncn3-c4c2cc(cc4C)Cl)Cl
Canonical_SMILES	Clc1cc(C)c2c(c1)C(=NCc1n2cnn1)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/h2-7,9H,8H2,1H3
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/h2-7,9H,8H2,1H3
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:35nCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5;s6;s9d10;d4s8;s5d6;;s8s9;s14;s10;d7;d14s18;d15s16;s7s11s14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s17;/rC:1.7496,-3.2972,0;2.6149,-3.7984,0;1.7453,-2.2971,0;3.4847,-3.2946,0;.9625,-.298,0;-.2249,.9801,0;1.777,3.1217,0;2.6151,-1.7933,0;1.6936,.3883,0;.513,1.6623,0;1.4689,1.3684,0;3.4892,-2.2895,0;;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;4.3545,-1.7882,0;-.733,-.6802,0;1.317,-3.5478,0;2.6149,-4.2984,0;1.3115,-2.0484,0;3.9174,-3.5452,0;1.0749,-.7852,0;-.7026,1.1276,0;1.3011,3.2751,0;4.0403,1.7722,0;4.1829,1.1658,0;.7784,2.7484,0;-.1966,2.5263,0;.1799,3.1248,0;
Duplicates	CHEMBL5198193_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198193_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198193_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198193_t0.sdf