CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01545_s0_t1 (1760)

Formula C₁₈H₁₄ClFN₂O₃

MW 360.77

InChIKey WSSHQGDIBRQXFR-UHFFFAOYNA-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 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.3455

PSA 69.15

MR 92.3285

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.116

PM7_Total_Energy_ev -4388.79882

PM7_Electronic_Energy_ev -31950.39251

PM7_Dipole_Debye 3.30629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev -1.796

PM7_COSMO_Area_square_ang 351.27

PM7_COSMO_Volue_cubic_ang 397.6

PM7_Electron_Affinity_ev 1.796

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -5.734

PM7_Electronigativity_ev 5.734

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 4.174550025393601

OPENEYE_Name ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-8,9-dihydro-1,4-benzodiazepine-3-carboxylate

SMILES c1ccc(c(c1)c2c3c(nc(=O)c(n2)C(=O)OCC)CCC(=C3)Cl)F

Canonical_SMILES CCOC(=O)c1nc(c2ccccc2F)c2c(nc1=O)CCC(=C2)Cl

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/h3-6,9H,2,7-8H2,1H3

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/h3-6,9H,2,7-8H2,1H3

AuxInfo 1/0/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/rA:39nCCCCCCCCCCCCCCCCCCNNOOOFClHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;;d3;s7;s4s9;d5s8;s6d7;s8d9;;;s14s15;;s17;s13d16;d10s14;d14;d15;s15s18;s11;s12;s1;s2;s3;s4;s4;s5;s6;s6;s7;s17;s17;s17;s18;s18;/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;4.6973,1.6359,0;3.7246,1.4039,0;6.9281,3.0584,0;5.9554,2.8264,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;5.3846,.9095,0;4.9827,2.5943,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.0997,1.9654,0;.725,2.1129,0;3.9353,-3.5175,0;-.6914,.7806,0;-.5063,1.3966,0;1.081,-.7769,0;6.8121,3.5447,0;7.0442,2.572,0;7.4145,3.1744,0;6.0715,2.34,0;5.8394,3.3127,0;

Duplicates DB01545_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01545_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01545_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01545_s0_t1.sdf

Formula	C₁₈H₁₄ClFN₂O₃
MW	360.77
InChIKey	WSSHQGDIBRQXFR-UHFFFAOYNA-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	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.3455
PSA	69.15
MR	92.3285
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.116
PM7_Total_Energy_ev	-4388.79882
PM7_Electronic_Energy_ev	-31950.39251
PM7_Dipole_Debye	3.30629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	-1.796
PM7_COSMO_Area_square_ang	351.27
PM7_COSMO_Volue_cubic_ang	397.6
PM7_Electron_Affinity_ev	1.796
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-5.734
PM7_Electronigativity_ev	5.734
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	4.174550025393601
OPENEYE_Name	ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-8,9-dihydro-1,4-benzodiazepine-3-carboxylate
SMILES	c1ccc(c(c1)c2c3c(nc(=O)c(n2)C(=O)OCC)CCC(=C3)Cl)F
Canonical_SMILES	CCOC(=O)c1nc(c2ccccc2F)c2c(nc1=O)CCC(=C2)Cl
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/h3-6,9H,2,7-8H2,1H3
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/h3-6,9H,2,7-8H2,1H3
AuxInfo	1/0/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/rA:39nCCCCCCCCCCCCCCCCCCNNOOOFClHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;;d3;s7;s4s9;d5s8;s6d7;s8d9;;;s14s15;;s17;s13d16;d10s14;d14;d15;s15s18;s11;s12;s1;s2;s3;s4;s4;s5;s6;s6;s7;s17;s17;s17;s18;s18;/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;4.6973,1.6359,0;3.7246,1.4039,0;6.9281,3.0584,0;5.9554,2.8264,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;5.3846,.9095,0;4.9827,2.5943,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.0997,1.9654,0;.725,2.1129,0;3.9353,-3.5175,0;-.6914,.7806,0;-.5063,1.3966,0;1.081,-.7769,0;6.8121,3.5447,0;7.0442,2.572,0;7.4145,3.1744,0;6.0715,2.34,0;5.8394,3.3127,0;
Duplicates	DB01545_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01545_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01545_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01545_s0_t1.sdf