CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107658 (8180)

Formula C₂₄H₁₉ClN₂O₃

MW 418.88

InChIKey CGQDAOUXFCPXQC-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

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 4.49

logP 4.2052

PSA 67.76

MR 123.243

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.5505

PM7_Total_Energy_ev -4728.73101

PM7_Electronic_Energy_ev -40309.92108

PM7_Dipole_Debye 3.24604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 402.12

PM7_COSMO_Volue_cubic_ang 489.3

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 8.38

PM7_Global_Hardness_ev 4.19

PM7_Global_Softness_ev 0.2386634844868735

PM7_Chemical_Potential_ev -5.31

PM7_Electronigativity_ev 5.31

PM7_Back_Donation_Energy_ev -1.0475

PM7_Electrophilicity_ev 3.364689737470167

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

SMILES c1ccc(cc1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)CC(=O)OCc4ccccc4

Canonical_SMILES O=C(C[C@H]1N=C(c2ccccc2)c2c(NC1=O)ccc(c2)Cl)OCc1ccccc1

InChI 1/C24H19ClN2O3/c25-18-11-12-20-19(13-18)23(17-9-5-2-6-10-17)26-21(24(29)27-20)14-22(28)30-15-16-7-3-1-4-8-16/h1-13,21H,14-15H2,(H,27,29)/f/h27H

InChI_3D 1S/C24H19ClN2O3/c25-18-11-12-20-19(13-18)23(17-9-5-2-6-10-17)26-21(24(29)27-20)14-22(28)30-15-16-7-3-1-4-8-16/h1-13,21H,14-15H2,(H,27,29)/t21-/m1/s1

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,12,11,13,24,23,16,14,18,15,17,22,21,19,20,30,25,26,28,27,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;s13;d9s10;s11d15;s12d13;s14s15;;;s20;s16;s21s22;d19s22;s17s20;d20;d21;s21s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s23;s24;s24;s26;/rC:2.6436,-3.7845,0;10.6617,-.9069,0;1.7707,-3.2966,0;3.5056,-3.2774,0;9.842,-1.4796,0;10.5814,.0899,0;1.7596,-2.2914,0;3.4945,-2.2723,0;8.9326,-1.0512,0;9.672,.5183,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;8.843,-.0501,0;1.4584,1.3796,0;;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;-.7278,-.6857,0;2.6491,-4.2844,0;11.114,-1.12,0;1.3408,-3.5519,0;3.941,-3.5233,0;9.8843,-1.9778,0;10.9925,.3745,0;1.3232,-2.0475,0;3.9255,-2.0188,0;8.5228,-1.3376,0;9.6319,1.0167,0;.3855,2.1528,0;-.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 CHEMBL107658;CHEMBL107816

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107658.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107658.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107658.sdf

Formula	C₂₄H₁₉ClN₂O₃
MW	418.88
InChIKey	CGQDAOUXFCPXQC-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
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	4.49
logP	4.2052
PSA	67.76
MR	123.243
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.5505
PM7_Total_Energy_ev	-4728.73101
PM7_Electronic_Energy_ev	-40309.92108
PM7_Dipole_Debye	3.24604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	402.12
PM7_COSMO_Volue_cubic_ang	489.3
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	8.38
PM7_Global_Hardness_ev	4.19
PM7_Global_Softness_ev	0.2386634844868735
PM7_Chemical_Potential_ev	-5.31
PM7_Electronigativity_ev	5.31
PM7_Back_Donation_Energy_ev	-1.0475
PM7_Electrophilicity_ev	3.364689737470167
OPENEYE_Name	benzyl 2-[(3~{R})-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate
SMILES	c1ccc(cc1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)CC(=O)OCc4ccccc4
Canonical_SMILES	O=C(C[C@H]1N=C(c2ccccc2)c2c(NC1=O)ccc(c2)Cl)OCc1ccccc1
InChI	1/C24H19ClN2O3/c25-18-11-12-20-19(13-18)23(17-9-5-2-6-10-17)26-21(24(29)27-20)14-22(28)30-15-16-7-3-1-4-8-16/h1-13,21H,14-15H2,(H,27,29)/f/h27H
InChI_3D	1S/C24H19ClN2O3/c25-18-11-12-20-19(13-18)23(17-9-5-2-6-10-17)26-21(24(29)27-20)14-22(28)30-15-16-7-3-1-4-8-16/h1-13,21H,14-15H2,(H,27,29)/t21-/m1/s1
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,12,11,13,24,23,16,14,18,15,17,22,21,19,20,30,25,26,28,27,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;s13;d9s10;s11d15;s12d13;s14s15;;;s20;s16;s21s22;d19s22;s17s20;d20;d21;s21s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s23;s24;s24;s26;/rC:2.6436,-3.7845,0;10.6617,-.9069,0;1.7707,-3.2966,0;3.5056,-3.2774,0;9.842,-1.4796,0;10.5814,.0899,0;1.7596,-2.2914,0;3.4945,-2.2723,0;8.9326,-1.0512,0;9.672,.5183,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;8.843,-.0501,0;1.4584,1.3796,0;;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;-.7278,-.6857,0;2.6491,-4.2844,0;11.114,-1.12,0;1.3408,-3.5519,0;3.941,-3.5233,0;9.8843,-1.9778,0;10.9925,.3745,0;1.3232,-2.0475,0;3.9255,-2.0188,0;8.5228,-1.3376,0;9.6319,1.0167,0;.3855,2.1528,0;-.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	CHEMBL107658;CHEMBL107816
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107658.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107658.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107658.sdf