CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00842_s0 (955)

Formula C₁₅H₁₁ClN₂O₂

MW 286.72

InChIKey ADIMAYPTOBDMTL-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

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 2.45

logP 2.0215

PSA 61.69

MR 84.2115

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.68494

PM7_Total_Energy_ev -3220.0562

PM7_Electronic_Energy_ev -21616.17927

PM7_Dipole_Debye 4.18266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.595

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 284.21

PM7_COSMO_Volue_cubic_ang 315.74

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 9.595

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -5.4225

PM7_Electronigativity_ev 5.4225

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 3.523487866986219

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

SMILES c1ccc(cc1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O

Canonical_SMILES O=C1Nc2ccc(cc2C(=N[C@H]1O)c1ccccc1)Cl

InChI 1/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)/f/h17H

InChI_3D 1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,12,10,11,13,14,15,20,17,16,18,19/E:(2,3)(4,5)/F:m/E:m/rA:31cCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;d13s15;s11s14;d14;s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s19;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;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;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;1.3232,-2.0475,0;3.9255,-2.0188,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.1769,1.1908,0;1.8587,2.6229,0;4.8347,2.1234,0;

Duplicates DB00842_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00842_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00842_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00842_s0.sdf

Formula	C₁₅H₁₁ClN₂O₂
MW	286.72
InChIKey	ADIMAYPTOBDMTL-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
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	2.45
logP	2.0215
PSA	61.69
MR	84.2115
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.68494
PM7_Total_Energy_ev	-3220.0562
PM7_Electronic_Energy_ev	-21616.17927
PM7_Dipole_Debye	4.18266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.595
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	284.21
PM7_COSMO_Volue_cubic_ang	315.74
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	9.595
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-5.4225
PM7_Electronigativity_ev	5.4225
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	3.523487866986219
OPENEYE_Name	(3~{S})-7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILES	c1ccc(cc1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O
Canonical_SMILES	O=C1Nc2ccc(cc2C(=N[C@H]1O)c1ccccc1)Cl
InChI	1/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)/f/h17H
InChI_3D	1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,12,10,11,13,14,15,20,17,16,18,19/E:(2,3)(4,5)/F:m/E:m/rA:31cCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;d13s15;s11s14;d14;s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s19;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;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;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;1.3232,-2.0475,0;3.9255,-2.0188,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.1769,1.1908,0;1.8587,2.6229,0;4.8347,2.1234,0;
Duplicates	DB00842_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00842_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00842_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00842_s0.sdf