CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01545_s0_t0 (1759)

Formula C₁₈H₁₄ClFN₂O₃

MW 360.77

InChIKey CUCHJCMWNFEYOM-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 2.7739

PSA 67.76

MR 98.7137

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.89852

PM7_Total_Energy_ev -4389.96492

PM7_Electronic_Energy_ev -31864.57144

PM7_Dipole_Debye 4.60057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.564

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 349.27

PM7_COSMO_Volue_cubic_ang 394.59

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 9.564

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -5.3825

PM7_Electronigativity_ev 5.3825

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 3.464224112160708

OPENEYE_Name ethyl (3~{S})-7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate

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

Canonical_SMILES CCOC(=O)[C@H]1N=C(c2c(NC1=O)ccc(c2)Cl)c1ccccc1F

InChI 1/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)/t16-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,5,6,4,7,12,8,9,11,10,13,16,14,15,25,24,20,19,21,22,23/F:m/rA:39cCCCCCCCCCCCCCCCCCCNNOOOFClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14s15;;s17;d13s16;s10s14;d14;d15;s15s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s20;/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;4.6292,.9777,0;3.7246,1.4039,0;7.2599,.6957,0;6.3553,1.1219,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.7125,-.0188,0;5.4506,1.5481,0;4.3608,-1.7576,0;-.7278,-.6857,0;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;4.032,1.7982,0;7.473,1.148,0;7.0468,.2434,0;7.7122,.4826,0;6.1422,.6696,0;6.5684,1.5742,0;1.8587,2.6229,0;

Duplicates DB01545_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01545_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01545_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01545_s0_t0.sdf

Formula	C₁₈H₁₄ClFN₂O₃
MW	360.77
InChIKey	CUCHJCMWNFEYOM-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	2.7739
PSA	67.76
MR	98.7137
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.89852
PM7_Total_Energy_ev	-4389.96492
PM7_Electronic_Energy_ev	-31864.57144
PM7_Dipole_Debye	4.60057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.564
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	349.27
PM7_COSMO_Volue_cubic_ang	394.59
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	9.564
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-5.3825
PM7_Electronigativity_ev	5.3825
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	3.464224112160708
OPENEYE_Name	ethyl (3~{S})-7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate
SMILES	c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)C(=O)OCC)F
Canonical_SMILES	CCOC(=O)[C@H]1N=C(c2c(NC1=O)ccc(c2)Cl)c1ccccc1F
InChI	1/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)/t16-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,5,6,4,7,12,8,9,11,10,13,16,14,15,25,24,20,19,21,22,23/F:m/rA:39cCCCCCCCCCCCCCCCCCCNNOOOFClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14s15;;s17;d13s16;s10s14;d14;d15;s15s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s20;/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;4.6292,.9777,0;3.7246,1.4039,0;7.2599,.6957,0;6.3553,1.1219,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.7125,-.0188,0;5.4506,1.5481,0;4.3608,-1.7576,0;-.7278,-.6857,0;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;4.032,1.7982,0;7.473,1.148,0;7.0468,.2434,0;7.7122,.4826,0;6.1422,.6696,0;6.5684,1.5742,0;1.8587,2.6229,0;
Duplicates	DB01545_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01545_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01545_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01545_s0_t0.sdf