CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00897_t1 (1036)

Formula C₁₇H₁₂Cl₂N₄

MW 343.21

InChIKey YSIYUUZFKSYZKV-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 4.74

logP 3.84

PSA 43.07

MR 95.661

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.05232

PM7_Total_Energy_ev -3526.41456

PM7_Electronic_Energy_ev -26877.82967

PM7_Dipole_Debye 6.29802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.759

PM7_LUMO_Energy_ev -1.32

PM7_COSMO_Area_square_ang 313.56

PM7_COSMO_Volue_cubic_ang 370.68

PM7_Electron_Affinity_ev 1.32

PM7_Ionization_Energy_ev 9.759

PM7_Energy_Gap_ev 8.439

PM7_Global_Hardness_ev 4.2195

PM7_Global_Softness_ev 0.2369949046095509

PM7_Chemical_Potential_ev -5.5395

PM7_Electronigativity_ev 5.5395

PM7_Back_Donation_Energy_ev -1.054875

PM7_Electrophilicity_ev 3.6362199608958408

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

SMILES c1ccc(c(c1)C2c3cc(ccc3-n4c(nnc4C)C=N2)Cl)Cl

Canonical_SMILES Clc1ccc2c(c1)[C@@H](N=Cc1n2c(C)nn1)c1ccccc1Cl

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

InChI_3D 1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-9,17H,1H3/t17-/m0/s1

AuxInfo 1/0/N:17,1,2,3,5,6,4,7,16,14,11,8,9,12,10,13,15,22,23,20,19,18,21/rA:35cCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;;;s8s9;s13;s14;d13;d14s18;s15d16;s10s13s14;s11;s12;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;.513,1.6623,0;3.5029,-2.537,0;-.2249,.9801,0;.9625,-.298,0;3.2335,-.823,0;1.6936,.3883,0;1.4689,1.3684,0;;2.8666,-1.7589,0;3.0964,2.1676,0;1.777,3.1217,0;2.6074,-.0433,0;3.7309,1.3795,0;.1114,3.6587,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-.733,-.6802,0;1.8788,-1.9141,0;5.3466,-1.3691,0;4.8106,-2.7694,0;4.4069,-.2007,0;.402,2.1498,0;3.3245,-3.0041,0;-.7026,1.1276,0;1.0749,-.7852,0;2.2978,-.4359,0;4.2176,1.4939,0;-.042,3.1828,0;.2648,4.1346,0;-.3645,3.8121,0;

Duplicates DB00897_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00897_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00897_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00897_t1.sdf

Formula	C₁₇H₁₂Cl₂N₄
MW	343.21
InChIKey	YSIYUUZFKSYZKV-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	4.74
logP	3.84
PSA	43.07
MR	95.661
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.05232
PM7_Total_Energy_ev	-3526.41456
PM7_Electronic_Energy_ev	-26877.82967
PM7_Dipole_Debye	6.29802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.759
PM7_LUMO_Energy_ev	-1.32
PM7_COSMO_Area_square_ang	313.56
PM7_COSMO_Volue_cubic_ang	370.68
PM7_Electron_Affinity_ev	1.32
PM7_Ionization_Energy_ev	9.759
PM7_Energy_Gap_ev	8.439
PM7_Global_Hardness_ev	4.2195
PM7_Global_Softness_ev	0.2369949046095509
PM7_Chemical_Potential_ev	-5.5395
PM7_Electronigativity_ev	5.5395
PM7_Back_Donation_Energy_ev	-1.054875
PM7_Electrophilicity_ev	3.6362199608958408
OPENEYE_Name	(6~{R})-8-chloro-6-(2-chlorophenyl)-1-methyl-6~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES	c1ccc(c(c1)C2c3cc(ccc3-n4c(nnc4C)C=N2)Cl)Cl
Canonical_SMILES	Clc1ccc2c(c1)[C@@H](N=Cc1n2c(C)nn1)c1ccccc1Cl
InChI	1/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-9,17H,1H3
InChI_3D	1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-9,17H,1H3/t17-/m0/s1
AuxInfo	1/0/N:17,1,2,3,5,6,4,7,16,14,11,8,9,12,10,13,15,22,23,20,19,18,21/rA:35cCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;;;s8s9;s13;s14;d13;d14s18;s15d16;s10s13s14;s11;s12;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;.513,1.6623,0;3.5029,-2.537,0;-.2249,.9801,0;.9625,-.298,0;3.2335,-.823,0;1.6936,.3883,0;1.4689,1.3684,0;;2.8666,-1.7589,0;3.0964,2.1676,0;1.777,3.1217,0;2.6074,-.0433,0;3.7309,1.3795,0;.1114,3.6587,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-.733,-.6802,0;1.8788,-1.9141,0;5.3466,-1.3691,0;4.8106,-2.7694,0;4.4069,-.2007,0;.402,2.1498,0;3.3245,-3.0041,0;-.7026,1.1276,0;1.0749,-.7852,0;2.2978,-.4359,0;4.2176,1.4939,0;-.042,3.1828,0;.2648,4.1346,0;-.3645,3.8121,0;
Duplicates	DB00897_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00897_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00897_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00897_t1.sdf