CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00897_t0 (1035)

Formula C₁₇H₁₂Cl₂N₄

MW 343.21

InChIKey JOFWLTCLBGQGBO-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 4.68

logP 3.6691

PSA 43.07

MR 95.661

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.48349

PM7_Total_Energy_ev -3526.77644

PM7_Electronic_Energy_ev -26509.3363

PM7_Dipole_Debye 7.01071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.934

PM7_LUMO_Energy_ev -1.378

PM7_COSMO_Area_square_ang 320.84

PM7_COSMO_Volue_cubic_ang 373.02

PM7_Electron_Affinity_ev 1.378

PM7_Ionization_Energy_ev 9.934

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -5.656

PM7_Electronigativity_ev 5.656

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 3.738935951379149

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

SMILES c1ccc(c(c1)C2=NCc3nnc(n3-c4c2cc(cc4)Cl)C)Cl

Canonical_SMILES Clc1ccc2c(c1)C(=NCc1n2c(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/h2-8H,9H2,1H3

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/h2-8H,9H2,1H3

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:35nCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;;;s8s9;s13;s14;d13;d14s18;d15s16;s10s13s14;s11;s12;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;.513,1.6623,0;3.4847,-3.2946,0;-.2249,.9801,0;.9625,-.298,0;2.6151,-1.7933,0;1.6936,.3883,0;1.4689,1.3684,0;;3.4892,-2.2895,0;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;4.3545,-1.7882,0;1.317,-3.5478,0;2.6149,-4.2984,0;1.3115,-2.0484,0;.402,2.1498,0;3.9174,-3.5452,0;-.7026,1.1276,0;1.0749,-.7852,0;4.0403,1.7722,0;4.1829,1.1658,0;-.042,3.1828,0;.2648,4.1346,0;-.3645,3.8121,0;

Duplicates DB00897_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00897_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00897_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00897_t0.sdf

Formula	C₁₇H₁₂Cl₂N₄
MW	343.21
InChIKey	JOFWLTCLBGQGBO-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	4.68
logP	3.6691
PSA	43.07
MR	95.661
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.48349
PM7_Total_Energy_ev	-3526.77644
PM7_Electronic_Energy_ev	-26509.3363
PM7_Dipole_Debye	7.01071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.934
PM7_LUMO_Energy_ev	-1.378
PM7_COSMO_Area_square_ang	320.84
PM7_COSMO_Volue_cubic_ang	373.02
PM7_Electron_Affinity_ev	1.378
PM7_Ionization_Energy_ev	9.934
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-5.656
PM7_Electronigativity_ev	5.656
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	3.738935951379149
OPENEYE_Name	8-chloro-6-(2-chlorophenyl)-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES	c1ccc(c(c1)C2=NCc3nnc(n3-c4c2cc(cc4)Cl)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)C(=NCc1n2c(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/h2-8H,9H2,1H3
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/h2-8H,9H2,1H3
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:35nCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;;;s8s9;s13;s14;d13;d14s18;d15s16;s10s13s14;s11;s12;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;.513,1.6623,0;3.4847,-3.2946,0;-.2249,.9801,0;.9625,-.298,0;2.6151,-1.7933,0;1.6936,.3883,0;1.4689,1.3684,0;;3.4892,-2.2895,0;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;4.3545,-1.7882,0;1.317,-3.5478,0;2.6149,-4.2984,0;1.3115,-2.0484,0;.402,2.1498,0;3.9174,-3.5452,0;-.7026,1.1276,0;1.0749,-.7852,0;4.0403,1.7722,0;4.1829,1.1658,0;-.042,3.1828,0;.2648,4.1346,0;-.3645,3.8121,0;
Duplicates	DB00897_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00897_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00897_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00897_t0.sdf