CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111533 (12573)

Formula C₂₅H₂₁ClN₂O₃

MW 432.91

InChIKey GWFJJFJYVXCIFR-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

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 4.99

logP 4.5953

PSA 67.76

MR 128.05

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.5636

PM7_Total_Energy_ev -4878.79467

PM7_Electronic_Energy_ev -44616.07458

PM7_Dipole_Debye 3.86936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.396

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 379.27

PM7_COSMO_Volue_cubic_ang 512.06

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 9.396

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -5.1995

PM7_Electronigativity_ev 5.1995

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 3.2211128619087335

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

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

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

InChI 1/C25H21ClN2O3/c26-19-11-12-21-20(15-19)24(18-9-5-2-6-10-18)27-22(25(30)28-21)13-14-23(29)31-16-17-7-3-1-4-8-17/h1-12,15,22H,13-14,16H2,(H,28,30)/f/h28H

InChI_3D 1S/C25H21ClN2O3/c26-19-11-12-21-20(15-19)24(18-9-5-2-6-10-18)27-22(25(30)28-21)13-14-23(29)31-16-17-7-3-1-4-8-17/h1-12,15,22H,13-14,16H2,(H,28,30)/t22-/m0/s1

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,12,11,25,24,13,23,16,14,18,15,17,22,21,19,20,31,26,27,29,28,30/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;s13;d9s10;s11d15;s12d13;s14s15;;;s20;s16;s21;s22s24;d19s22;s17s20;d20;d21;s21s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s23;s24;s24;s25;s25;s27;/rC:2.6436,-3.7845,0;11.5664,-1.3331,0;1.7707,-3.2966,0;3.5056,-3.2774,0;10.7466,-1.9058,0;11.486,-.3363,0;1.7596,-2.2914,0;3.4945,-2.2723,0;9.8373,-1.4774,0;10.5767,.0921,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;9.7477,-.4763,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;7.117,-.1943,0;3.7246,1.4039,0;8.843,-.0501,0;6.2124,.2319,0;5.3077,.6581,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;7.2002,-1.1908,0;7.9384,.3761,0;-.7278,-.6857,0;2.6491,-4.2844,0;12.0187,-1.5462,0;1.3408,-3.5519,0;3.941,-3.5233,0;10.7889,-2.404,0;11.8971,-.0517,0;1.3232,-2.0475,0;3.9255,-2.0188,0;9.4274,-1.7638,0;10.5365,.5905,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;8.6299,-.5024,0;9.0561,.4022,0;5.9993,-.2204,0;6.4254,.6842,0;5.5208,1.1104,0;5.0946,.2058,0;1.8587,2.6229,0;

Duplicates CHEMBL111533

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111533.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111533.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111533.sdf

Formula	C₂₅H₂₁ClN₂O₃
MW	432.91
InChIKey	GWFJJFJYVXCIFR-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
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	4.99
logP	4.5953
PSA	67.76
MR	128.05
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.5636
PM7_Total_Energy_ev	-4878.79467
PM7_Electronic_Energy_ev	-44616.07458
PM7_Dipole_Debye	3.86936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.396
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	379.27
PM7_COSMO_Volue_cubic_ang	512.06
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	9.396
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-5.1995
PM7_Electronigativity_ev	5.1995
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	3.2211128619087335
OPENEYE_Name	benzyl 3-[(3~{S})-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate
SMILES	c1ccc(cc1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)CCC(=O)OCc4ccccc4
Canonical_SMILES	O=C(CC[C@@H]1N=C(c2ccccc2)c2c(NC1=O)ccc(c2)Cl)OCc1ccccc1
InChI	1/C25H21ClN2O3/c26-19-11-12-21-20(15-19)24(18-9-5-2-6-10-18)27-22(25(30)28-21)13-14-23(29)31-16-17-7-3-1-4-8-17/h1-12,15,22H,13-14,16H2,(H,28,30)/f/h28H
InChI_3D	1S/C25H21ClN2O3/c26-19-11-12-21-20(15-19)24(18-9-5-2-6-10-18)27-22(25(30)28-21)13-14-23(29)31-16-17-7-3-1-4-8-17/h1-12,15,22H,13-14,16H2,(H,28,30)/t22-/m0/s1
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,12,11,25,24,13,23,16,14,18,15,17,22,21,19,20,31,26,27,29,28,30/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;s13;d9s10;s11d15;s12d13;s14s15;;;s20;s16;s21;s22s24;d19s22;s17s20;d20;d21;s21s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s23;s24;s24;s25;s25;s27;/rC:2.6436,-3.7845,0;11.5664,-1.3331,0;1.7707,-3.2966,0;3.5056,-3.2774,0;10.7466,-1.9058,0;11.486,-.3363,0;1.7596,-2.2914,0;3.4945,-2.2723,0;9.8373,-1.4774,0;10.5767,.0921,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;9.7477,-.4763,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;7.117,-.1943,0;3.7246,1.4039,0;8.843,-.0501,0;6.2124,.2319,0;5.3077,.6581,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;7.2002,-1.1908,0;7.9384,.3761,0;-.7278,-.6857,0;2.6491,-4.2844,0;12.0187,-1.5462,0;1.3408,-3.5519,0;3.941,-3.5233,0;10.7889,-2.404,0;11.8971,-.0517,0;1.3232,-2.0475,0;3.9255,-2.0188,0;9.4274,-1.7638,0;10.5365,.5905,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;8.6299,-.5024,0;9.0561,.4022,0;5.9993,-.2204,0;6.4254,.6842,0;5.5208,1.1104,0;5.0946,.2058,0;1.8587,2.6229,0;
Duplicates	CHEMBL111533
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111533.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111533.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111533.sdf