CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01215_t0 (1423)

Formula C₁₆H₁₁ClN₄

MW 294.74

InChIKey CDCHDCWJMGXXRH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 35

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 3.5

logP 2.7073

PSA 43.07

MR 85.685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.68354

PM7_Total_Energy_ev -3123.07165

PM7_Electronic_Energy_ev -22194.95611

PM7_Dipole_Debye 6.45873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.908

PM7_LUMO_Energy_ev -1.443

PM7_COSMO_Area_square_ang 292.04

PM7_COSMO_Volue_cubic_ang 327.43

PM7_Electron_Affinity_ev 1.443

PM7_Ionization_Energy_ev 9.908

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -5.6755

PM7_Electronigativity_ev 5.6755

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 3.805233343177791

OPENEYE_Name 8-chloro-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

SMILES c1ccc(cc1)C2=NCc3nncn3-c4c2cc(cc4)Cl

Canonical_SMILES Clc1ccc2c(c1)C(=NCc1n2cnn1)c1ccccc1

InChI 1/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2

InChI_3D 1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,16,9,10,13,11,12,14,15,21,19,17,18,20/E:(2,3)(4,5)/rA:32nCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;s6d11;s7d8;;s10s11;s14;d9;d14s17;d15s16;s9s12s14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;/rC:2.6239,-3.8037,0;1.7542,-3.31,0;3.4892,-3.3024,0;1.7498,-2.3048,0;3.4848,-2.2972,0;.513,1.6623,0;-.2249,.9801,0;.9625,-.298,0;1.777,3.1217,0;2.6151,-1.7933,0;1.6936,.3883,0;1.4689,1.3684,0;;3.0964,2.1676,0;2.6074,-.0433,0;3.7309,1.3795,0;2.5897,3.7152,0;3.4052,3.1254,0;3.5149,.3951,0;2.09,2.1653,0;-.733,-.6802,0;2.6261,-4.3037,0;1.3227,-3.5625,0;3.9229,-3.5511,0;1.315,-2.058,0;3.9174,-2.0466,0;.402,2.1498,0;-.7026,1.1276,0;1.0749,-.7852,0;1.3011,3.2751,0;4.0403,1.7722,0;4.1829,1.1658,0;

Duplicates DB01215_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01215_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01215_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01215_t0.sdf

Formula	C₁₆H₁₁ClN₄
MW	294.74
InChIKey	CDCHDCWJMGXXRH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	35
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	3.5
logP	2.7073
PSA	43.07
MR	85.685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.68354
PM7_Total_Energy_ev	-3123.07165
PM7_Electronic_Energy_ev	-22194.95611
PM7_Dipole_Debye	6.45873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.908
PM7_LUMO_Energy_ev	-1.443
PM7_COSMO_Area_square_ang	292.04
PM7_COSMO_Volue_cubic_ang	327.43
PM7_Electron_Affinity_ev	1.443
PM7_Ionization_Energy_ev	9.908
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-5.6755
PM7_Electronigativity_ev	5.6755
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	3.805233343177791
OPENEYE_Name	8-chloro-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES	c1ccc(cc1)C2=NCc3nncn3-c4c2cc(cc4)Cl
Canonical_SMILES	Clc1ccc2c(c1)C(=NCc1n2cnn1)c1ccccc1
InChI	1/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2
InChI_3D	1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,16,9,10,13,11,12,14,15,21,19,17,18,20/E:(2,3)(4,5)/rA:32nCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;s6d11;s7d8;;s10s11;s14;d9;d14s17;d15s16;s9s12s14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;/rC:2.6239,-3.8037,0;1.7542,-3.31,0;3.4892,-3.3024,0;1.7498,-2.3048,0;3.4848,-2.2972,0;.513,1.6623,0;-.2249,.9801,0;.9625,-.298,0;1.777,3.1217,0;2.6151,-1.7933,0;1.6936,.3883,0;1.4689,1.3684,0;;3.0964,2.1676,0;2.6074,-.0433,0;3.7309,1.3795,0;2.5897,3.7152,0;3.4052,3.1254,0;3.5149,.3951,0;2.09,2.1653,0;-.733,-.6802,0;2.6261,-4.3037,0;1.3227,-3.5625,0;3.9229,-3.5511,0;1.315,-2.058,0;3.9174,-2.0466,0;.402,2.1498,0;-.7026,1.1276,0;1.0749,-.7852,0;1.3011,3.2751,0;4.0403,1.7722,0;4.1829,1.1658,0;
Duplicates	DB01215_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01215_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01215_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01215_t0.sdf