CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01215_t1 (1424)

Formula C₁₆H₁₁ClN₄

MW 294.74

InChIKey SXMOPSQUBCRWLS-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 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 3.57

logP 2.8782

PSA 43.07

MR 85.685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.29135

PM7_Total_Energy_ev -3122.83521

PM7_Electronic_Energy_ev -22582.15396

PM7_Dipole_Debye 4.7295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.832

PM7_LUMO_Energy_ev -1.409

PM7_COSMO_Area_square_ang 283.26

PM7_COSMO_Volue_cubic_ang 326.47

PM7_Electron_Affinity_ev 1.409

PM7_Ionization_Energy_ev 9.832

PM7_Energy_Gap_ev 8.423

PM7_Global_Hardness_ev 4.2115

PM7_Global_Softness_ev 0.23744509082274723

PM7_Chemical_Potential_ev -5.6205

PM7_Electronigativity_ev 5.6205

PM7_Back_Donation_Energy_ev -1.052875

PM7_Electrophilicity_ev 3.750447613676837

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

SMILES c1ccc(cc1)C2c3cc(ccc3-n4cnnc4C=N2)Cl

Canonical_SMILES Clc1ccc2c(c1)[C@H](N=Cc1n2cnn1)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/h1-10,16H

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/h1-10,16H/t16-/m1/s1

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:32cCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;s6d11;s7d8;;s10s11;s14;d9;d14s17;s15d16;s9s12s14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;/rC:4.4922,-2.3907,0;3.5043,-2.5459,0;4.8571,-1.4596,0;2.8749,-1.7621,0;4.2278,-.6758,0;.513,1.6623,0;-.2249,.9801,0;.9625,-.298,0;1.777,3.1217,0;3.2335,-.823,0;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;4.8052,-2.7805,0;3.3238,-3.0122,0;5.3514,-1.3841,0;2.381,-1.8397,0;4.4103,-.2103,0;.402,2.1498,0;-.7026,1.1276,0;1.0749,-.7852,0;1.3011,3.2751,0;2.2978,-.4359,0;4.2176,1.4939,0;

Duplicates DB01215_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01215_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01215_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01215_t1.sdf

Formula	C₁₆H₁₁ClN₄
MW	294.74
InChIKey	SXMOPSQUBCRWLS-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	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	3.57
logP	2.8782
PSA	43.07
MR	85.685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.29135
PM7_Total_Energy_ev	-3122.83521
PM7_Electronic_Energy_ev	-22582.15396
PM7_Dipole_Debye	4.7295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.832
PM7_LUMO_Energy_ev	-1.409
PM7_COSMO_Area_square_ang	283.26
PM7_COSMO_Volue_cubic_ang	326.47
PM7_Electron_Affinity_ev	1.409
PM7_Ionization_Energy_ev	9.832
PM7_Energy_Gap_ev	8.423
PM7_Global_Hardness_ev	4.2115
PM7_Global_Softness_ev	0.23744509082274723
PM7_Chemical_Potential_ev	-5.6205
PM7_Electronigativity_ev	5.6205
PM7_Back_Donation_Energy_ev	-1.052875
PM7_Electrophilicity_ev	3.750447613676837
OPENEYE_Name	(6~{R})-8-chloro-6-phenyl-6~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES	c1ccc(cc1)C2c3cc(ccc3-n4cnnc4C=N2)Cl
Canonical_SMILES	Clc1ccc2c(c1)[C@H](N=Cc1n2cnn1)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/h1-10,16H
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/h1-10,16H/t16-/m1/s1
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:32cCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;s6d11;s7d8;;s10s11;s14;d9;d14s17;s15d16;s9s12s14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;/rC:4.4922,-2.3907,0;3.5043,-2.5459,0;4.8571,-1.4596,0;2.8749,-1.7621,0;4.2278,-.6758,0;.513,1.6623,0;-.2249,.9801,0;.9625,-.298,0;1.777,3.1217,0;3.2335,-.823,0;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;4.8052,-2.7805,0;3.3238,-3.0122,0;5.3514,-1.3841,0;2.381,-1.8397,0;4.4103,-.2103,0;.402,2.1498,0;-.7026,1.1276,0;1.0749,-.7852,0;1.3011,3.2751,0;2.2978,-.4359,0;4.2176,1.4939,0;
Duplicates	DB01215_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01215_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01215_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01215_t1.sdf