CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00628_s0 (689)

Formula C₁₆H₁₁ClN₂O₃

MW 314.73

InChIKey XDDJGVMJFWAHJX-VUEOKQGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 2.1563

PSA 78.76

MR 89.6285

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.27486

PM7_Total_Energy_ev -3638.21381

PM7_Electronic_Energy_ev -25114.65467

PM7_Dipole_Debye 4.66193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev -1.285

PM7_COSMO_Area_square_ang 305.94

PM7_COSMO_Volue_cubic_ang 343.04

PM7_Electron_Affinity_ev 1.285

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 8.361

PM7_Global_Hardness_ev 4.1805

PM7_Global_Softness_ev 0.2392058366224136

PM7_Chemical_Potential_ev -5.4655

PM7_Electronigativity_ev 5.4655

PM7_Back_Donation_Energy_ev -1.045125

PM7_Electrophilicity_ev 3.5727413287884224

OPENEYE_Name (3~{S})-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid

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

Canonical_SMILES OC(=O)[C@H]1N=C(c2ccccc2)c2c(NC1=O)ccc(c2)Cl

InChI 1/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)/f/h18,21H

InChI_3D 1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,12,10,11,13,16,14,15,22,18,17,19,20,21/E:(2,3)(4,5)(21,22)/F:1,2,3,4,5,7,6,8,9,12,10,11,13,16,14,15,22,18,17,19,21,20/E:(2,3)(4,5)/rA:33cCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;;s14s15;d13s16;s11s14;d14;d15;s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s21;/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;4.6292,.9777,0;3.7246,1.4039,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;5.4506,1.5481,0;4.7125,-.0188,0;-.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;4.032,1.7982,0;1.8587,2.6229,0;5.1648,-.2319,0;

Duplicates DB00628_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00628_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00628_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00628_s0.sdf

Formula	C₁₆H₁₁ClN₂O₃
MW	314.73
InChIKey	XDDJGVMJFWAHJX-VUEOKQGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	2.1563
PSA	78.76
MR	89.6285
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.27486
PM7_Total_Energy_ev	-3638.21381
PM7_Electronic_Energy_ev	-25114.65467
PM7_Dipole_Debye	4.66193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	-1.285
PM7_COSMO_Area_square_ang	305.94
PM7_COSMO_Volue_cubic_ang	343.04
PM7_Electron_Affinity_ev	1.285
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	8.361
PM7_Global_Hardness_ev	4.1805
PM7_Global_Softness_ev	0.2392058366224136
PM7_Chemical_Potential_ev	-5.4655
PM7_Electronigativity_ev	5.4655
PM7_Back_Donation_Energy_ev	-1.045125
PM7_Electrophilicity_ev	3.5727413287884224
OPENEYE_Name	(3~{S})-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid
SMILES	c1ccc(cc1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)C(=O)O
Canonical_SMILES	OC(=O)[C@H]1N=C(c2ccccc2)c2c(NC1=O)ccc(c2)Cl
InChI	1/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)/f/h18,21H
InChI_3D	1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,12,10,11,13,16,14,15,22,18,17,19,20,21/E:(2,3)(4,5)(21,22)/F:1,2,3,4,5,7,6,8,9,12,10,11,13,16,14,15,22,18,17,19,21,20/E:(2,3)(4,5)/rA:33cCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;;s14s15;d13s16;s11s14;d14;d15;s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s21;/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;4.6292,.9777,0;3.7246,1.4039,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;5.4506,1.5481,0;4.7125,-.0188,0;-.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;4.032,1.7982,0;1.8587,2.6229,0;5.1648,-.2319,0;
Duplicates	DB00628_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00628_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00628_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00628_s0.sdf