CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00186_s0 (112)

Formula C₁₅H₁₀Cl₂N₂O₂

MW 321.16

InChIKey DIWRORZWFLOCLC-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 2.6749

PSA 61.69

MR 89.2215

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.25998

PM7_Total_Energy_ev -3473.58802

PM7_Electronic_Energy_ev -23762.30212

PM7_Dipole_Debye 5.29813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.618

PM7_LUMO_Energy_ev -1.281

PM7_COSMO_Area_square_ang 298.32

PM7_COSMO_Volue_cubic_ang 340.85

PM7_Electron_Affinity_ev 1.281

PM7_Ionization_Energy_ev 9.618

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -5.4495

PM7_Electronigativity_ev 5.4495

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 3.562078715365239

OPENEYE_Name (3~{S})-7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one

SMILES c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O)Cl

Canonical_SMILES Clc1ccc2c(c1)C(=N[C@H](C(=O)N2)O)c1ccccc1Cl

InChI 1/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)/f/h18H

InChI_3D 1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,5,6,4,7,11,8,9,12,10,13,14,15,20,21,17,16,18,19/F:m/rA:31cCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;s8s9;;s14;d13s15;s10s14;d14;s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s17;s19;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;3.4989,-2.2646,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.3395,2.1925,0;-.7278,-.6857,0;4.3608,-1.7576,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.1769,1.1908,0;1.8587,2.6229,0;4.8347,2.1234,0;

Duplicates DB00186_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00186_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00186_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00186_s0.sdf

Formula	C₁₅H₁₀Cl₂N₂O₂
MW	321.16
InChIKey	DIWRORZWFLOCLC-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	2.6749
PSA	61.69
MR	89.2215
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.25998
PM7_Total_Energy_ev	-3473.58802
PM7_Electronic_Energy_ev	-23762.30212
PM7_Dipole_Debye	5.29813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.618
PM7_LUMO_Energy_ev	-1.281
PM7_COSMO_Area_square_ang	298.32
PM7_COSMO_Volue_cubic_ang	340.85
PM7_Electron_Affinity_ev	1.281
PM7_Ionization_Energy_ev	9.618
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-5.4495
PM7_Electronigativity_ev	5.4495
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	3.562078715365239
OPENEYE_Name	(3~{S})-7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
SMILES	c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O)Cl
Canonical_SMILES	Clc1ccc2c(c1)C(=N[C@H](C(=O)N2)O)c1ccccc1Cl
InChI	1/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)/f/h18H
InChI_3D	1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,5,6,4,7,11,8,9,12,10,13,14,15,20,21,17,16,18,19/F:m/rA:31cCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;s8s9;;s14;d13s15;s10s14;d14;s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s17;s19;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;3.4989,-2.2646,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.3395,2.1925,0;-.7278,-.6857,0;4.3608,-1.7576,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.1769,1.1908,0;1.8587,2.6229,0;4.8347,2.1234,0;
Duplicates	DB00186_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00186_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00186_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00186_s0.sdf