CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108910 (9536)

Formula C₂₀H₁₈ClFN₂O₃

MW 388.83

InChIKey QDDNQNMCCBGAGL-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

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 3.92

logP 3.5541

PSA 67.76

MR 108.328

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.98731

PM7_Total_Energy_ev -4690.22264

PM7_Electronic_Energy_ev -35623.79556

PM7_Dipole_Debye 2.894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 386.69

PM7_COSMO_Volue_cubic_ang 439.93

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 8.373

PM7_Global_Hardness_ev 4.1865

PM7_Global_Softness_ev 0.23886301206258212

PM7_Chemical_Potential_ev -5.2915

PM7_Electronigativity_ev 5.2915

PM7_Back_Donation_Energy_ev -1.046625

PM7_Electrophilicity_ev 3.344078854651857

OPENEYE_Name methyl 4-[(3~{S})-7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]butanoate

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

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

InChI 1/C20H18ClFN2O3/c1-27-18(25)8-4-7-17-20(26)24-16-10-9-12(21)11-14(16)19(23-17)13-5-2-3-6-15(13)22/h2-3,5-6,9-11,17H,4,7-8H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C20H18ClFN2O3/c1-27-18(25)8-4-7-17-20(26)24-16-10-9-12(21)11-14(16)19(23-17)13-5-2-3-6-15(13)22/h2-3,5-6,9-11,17H,4,7-8H2,1H3,(H,24,26)/t17-/m0/s1

AuxInfo 1/1/N:17,1,2,20,3,5,19,18,6,4,7,12,8,9,11,10,16,15,13,14,27,26,21,22,24,23,25/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNOOOFClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14;;s15;s16;s18s19;d13s16;s10s14;d14;d15;s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;/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;7.3432,-.3008,0;3.7246,1.4039,0;8.331,-1.7235,0;6.4385,.1254,0;4.6292,.9777,0;5.5339,.5515,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;8.1646,.2695,0;7.4264,-1.2973,0;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;8.1179,-2.1758,0;8.5441,-1.2712,0;8.7834,-1.9366,0;6.2254,-.327,0;6.6516,.5777,0;4.4161,.5254,0;4.8423,1.43,0;5.3208,.0992,0;5.747,1.0039,0;1.8587,2.6229,0;

Duplicates CHEMBL108910

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108910.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108910.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108910.sdf

Formula	C₂₀H₁₈ClFN₂O₃
MW	388.83
InChIKey	QDDNQNMCCBGAGL-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
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	3.92
logP	3.5541
PSA	67.76
MR	108.328
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.98731
PM7_Total_Energy_ev	-4690.22264
PM7_Electronic_Energy_ev	-35623.79556
PM7_Dipole_Debye	2.894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	386.69
PM7_COSMO_Volue_cubic_ang	439.93
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	8.373
PM7_Global_Hardness_ev	4.1865
PM7_Global_Softness_ev	0.23886301206258212
PM7_Chemical_Potential_ev	-5.2915
PM7_Electronigativity_ev	5.2915
PM7_Back_Donation_Energy_ev	-1.046625
PM7_Electrophilicity_ev	3.344078854651857
OPENEYE_Name	methyl 4-[(3~{S})-7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]butanoate
SMILES	c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)CCCC(=O)OC)F
Canonical_SMILES	COC(=O)CCC[C@@H]1N=C(c2c(NC1=O)ccc(c2)Cl)c1ccccc1F
InChI	1/C20H18ClFN2O3/c1-27-18(25)8-4-7-17-20(26)24-16-10-9-12(21)11-14(16)19(23-17)13-5-2-3-6-15(13)22/h2-3,5-6,9-11,17H,4,7-8H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C20H18ClFN2O3/c1-27-18(25)8-4-7-17-20(26)24-16-10-9-12(21)11-14(16)19(23-17)13-5-2-3-6-15(13)22/h2-3,5-6,9-11,17H,4,7-8H2,1H3,(H,24,26)/t17-/m0/s1
AuxInfo	1/1/N:17,1,2,20,3,5,19,18,6,4,7,12,8,9,11,10,16,15,13,14,27,26,21,22,24,23,25/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNOOOFClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14;;s15;s16;s18s19;d13s16;s10s14;d14;d15;s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;/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;7.3432,-.3008,0;3.7246,1.4039,0;8.331,-1.7235,0;6.4385,.1254,0;4.6292,.9777,0;5.5339,.5515,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;8.1646,.2695,0;7.4264,-1.2973,0;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;8.1179,-2.1758,0;8.5441,-1.2712,0;8.7834,-1.9366,0;6.2254,-.327,0;6.6516,.5777,0;4.4161,.5254,0;4.8423,1.43,0;5.3208,.0992,0;5.747,1.0039,0;1.8587,2.6229,0;
Duplicates	CHEMBL108910
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108910.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108910.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108910.sdf