CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109155 (9815)

Formula C₂₄H₁₈ClFN₂O₃

MW 436.87

InChIKey MANUPOBQYQZKEB-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

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 4.63

logP 4.3443

PSA 67.76

MR 123.201

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.96081

PM7_Total_Energy_ev -5180.90698

PM7_Electronic_Energy_ev -43553.36795

PM7_Dipole_Debye 3.03754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.436

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 404.17

PM7_COSMO_Volue_cubic_ang 497.58

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 9.436

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -5.259

PM7_Electronigativity_ev 5.259

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 3.3106393344505625

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

SMILES c1ccc(cc1)COC(=O)CC2C(=O)Nc3ccc(cc3C(=N2)c4ccccc4F)Cl

Canonical_SMILES O=C(C[C@@H]1N=C(c2c(NC1=O)ccc(c2)Cl)c1ccccc1F)OCc1ccccc1

InChI 1/C24H18ClFN2O3/c25-16-10-11-20-18(12-16)23(17-8-4-5-9-19(17)26)27-21(24(30)28-20)13-22(29)31-14-15-6-2-1-3-7-15/h1-12,21H,13-14H2,(H,28,30)/f/h28H

InChI_3D 1S/C24H18ClFN2O3/c25-16-10-11-20-18(12-16)23(17-8-4-5-9-19(17)26)27-21(24(30)28-20)13-22(29)31-14-15-6-2-1-3-7-15/h1-12,21H,13-14H2,(H,28,30)/t21-/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,10,11,9,12,24,23,15,18,13,14,17,16,22,21,19,20,31,30,25,26,28,27,29/E:(2,3)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFClHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;;d6;s12;d7s8;s9d14;d10s13;s11d12;s13s14;;;s20;s15;s21s22;d19s22;s16s20;d20;d21;s21s23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s23;s24;s24;s26;/rC:10.6617,-.9069,0;1.766,-3.2838,0;9.842,-1.4796,0;10.5814,.0899,0;2.6346,-3.7793,0;1.755,-2.2838,0;8.9326,-1.0512,0;9.672,.5183,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;8.843,-.0501,0;1.4584,1.3796,0;3.4989,-2.2646,0;;2.6022,-.0243,0;3.0873,2.1814,0;6.2124,.2319,0;3.7246,1.4039,0;7.9384,.3761,0;5.3077,.6581,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;6.2956,-.7646,0;7.0338,.8023,0;4.3608,-1.7576,0;-.7278,-.6857,0;11.114,-1.12,0;1.335,-3.5372,0;9.8843,-1.9778,0;10.9925,.3745,0;2.6379,-4.2793,0;1.3196,-2.0379,0;8.5228,-1.3376,0;9.6319,1.0167,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;7.7253,-.0762,0;8.1515,.8284,0;5.0946,.2058,0;5.5208,1.1104,0;1.8587,2.6229,0;

Duplicates CHEMBL109155

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109155.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109155.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109155.sdf

Formula	C₂₄H₁₈ClFN₂O₃
MW	436.87
InChIKey	MANUPOBQYQZKEB-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
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	4.63
logP	4.3443
PSA	67.76
MR	123.201
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.96081
PM7_Total_Energy_ev	-5180.90698
PM7_Electronic_Energy_ev	-43553.36795
PM7_Dipole_Debye	3.03754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.436
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	404.17
PM7_COSMO_Volue_cubic_ang	497.58
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	9.436
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-5.259
PM7_Electronigativity_ev	5.259
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	3.3106393344505625
OPENEYE_Name	benzyl 2-[(3~{S})-7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate
SMILES	c1ccc(cc1)COC(=O)CC2C(=O)Nc3ccc(cc3C(=N2)c4ccccc4F)Cl
Canonical_SMILES	O=C(C[C@@H]1N=C(c2c(NC1=O)ccc(c2)Cl)c1ccccc1F)OCc1ccccc1
InChI	1/C24H18ClFN2O3/c25-16-10-11-20-18(12-16)23(17-8-4-5-9-19(17)26)27-21(24(30)28-20)13-22(29)31-14-15-6-2-1-3-7-15/h1-12,21H,13-14H2,(H,28,30)/f/h28H
InChI_3D	1S/C24H18ClFN2O3/c25-16-10-11-20-18(12-16)23(17-8-4-5-9-19(17)26)27-21(24(30)28-20)13-22(29)31-14-15-6-2-1-3-7-15/h1-12,21H,13-14H2,(H,28,30)/t21-/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,10,11,9,12,24,23,15,18,13,14,17,16,22,21,19,20,31,30,25,26,28,27,29/E:(2,3)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFClHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;;d6;s12;d7s8;s9d14;d10s13;s11d12;s13s14;;;s20;s15;s21s22;d19s22;s16s20;d20;d21;s21s23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s23;s24;s24;s26;/rC:10.6617,-.9069,0;1.766,-3.2838,0;9.842,-1.4796,0;10.5814,.0899,0;2.6346,-3.7793,0;1.755,-2.2838,0;8.9326,-1.0512,0;9.672,.5183,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;8.843,-.0501,0;1.4584,1.3796,0;3.4989,-2.2646,0;;2.6022,-.0243,0;3.0873,2.1814,0;6.2124,.2319,0;3.7246,1.4039,0;7.9384,.3761,0;5.3077,.6581,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;6.2956,-.7646,0;7.0338,.8023,0;4.3608,-1.7576,0;-.7278,-.6857,0;11.114,-1.12,0;1.335,-3.5372,0;9.8843,-1.9778,0;10.9925,.3745,0;2.6379,-4.2793,0;1.3196,-2.0379,0;8.5228,-1.3376,0;9.6319,1.0167,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;7.7253,-.0762,0;8.1515,.8284,0;5.0946,.2058,0;5.5208,1.1104,0;1.8587,2.6229,0;
Duplicates	CHEMBL109155
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109155.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109155.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109155.sdf