CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111025 (11954)

Formula C₂₂H₂₂ClFN₂O₃

MW 416.88

InChIKey AVQSKRVRRIRGIP-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 5

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 4.82

logP 4.3343

PSA 67.76

MR 117.942

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.58185

PM7_Total_Energy_ev -4990.22257

PM7_Electronic_Energy_ev -43032.30463

PM7_Dipole_Debye 4.25967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.461

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 380.3

PM7_COSMO_Volue_cubic_ang 487.15

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 9.461

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -5.2785

PM7_Electronigativity_ev 5.2785

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 3.3308502390914523

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

SMILES c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)CCC(=O)OCCCC)F

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

InChI 1/C22H22ClFN2O3/c1-2-3-12-29-20(27)11-10-19-22(28)26-18-9-8-14(23)13-16(18)21(25-19)15-6-4-5-7-17(15)24/h4-9,13,19H,2-3,10-12H2,1H3,(H,26,28)/f/h26H

InChI_3D 1S/C22H22ClFN2O3/c1-2-3-12-29-20(27)11-10-19-22(28)26-18-9-8-14(23)13-16(18)21(25-19)15-6-4-5-7-17(15)24/h4-9,13,19H,2-3,10-12H2,1H3,(H,26,28)/t19-/m0/s1

AuxInfo 1/1/N:17,20,21,1,2,3,5,6,4,19,18,22,7,12,8,9,11,10,16,15,13,14,29,28,23,24,26,25,27/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNOOOFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14;;s15;s16s18;s17;s20;s21;d13s16;s10s14;d14;d15;s15s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/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;7.117,-.1943,0;3.7246,1.4039,0;11.557,-1.3286,0;6.2124,.2319,0;5.3077,.6581,0;10.6523,-.9025,0;9.7477,-.4763,0;8.843,-.0501,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;7.2002,-1.1908,0;7.9384,.3761,0;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;11.77,-.8763,0;11.3439,-1.781,0;12.0093,-1.5417,0;6.4254,.6842,0;5.9993,-.2204,0;5.5208,1.1104,0;5.0946,.2058,0;10.4392,-1.3548,0;10.8654,-.4501,0;9.5346,-.9286,0;9.9608,-.024,0;8.6299,-.5024,0;9.0561,.4022,0;1.8587,2.6229,0;

Duplicates CHEMBL111025

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111025.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111025.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111025.sdf

Formula	C₂₂H₂₂ClFN₂O₃
MW	416.88
InChIKey	AVQSKRVRRIRGIP-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	5
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	4.82
logP	4.3343
PSA	67.76
MR	117.942
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.58185
PM7_Total_Energy_ev	-4990.22257
PM7_Electronic_Energy_ev	-43032.30463
PM7_Dipole_Debye	4.25967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.461
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	380.3
PM7_COSMO_Volue_cubic_ang	487.15
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	9.461
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-5.2785
PM7_Electronigativity_ev	5.2785
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	3.3308502390914523
OPENEYE_Name	butyl 3-[(3~{S})-7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate
SMILES	c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)CCC(=O)OCCCC)F
Canonical_SMILES	CCCCOC(=O)CC[C@@H]1N=C(c2c(NC1=O)ccc(c2)Cl)c1ccccc1F
InChI	1/C22H22ClFN2O3/c1-2-3-12-29-20(27)11-10-19-22(28)26-18-9-8-14(23)13-16(18)21(25-19)15-6-4-5-7-17(15)24/h4-9,13,19H,2-3,10-12H2,1H3,(H,26,28)/f/h26H
InChI_3D	1S/C22H22ClFN2O3/c1-2-3-12-29-20(27)11-10-19-22(28)26-18-9-8-14(23)13-16(18)21(25-19)15-6-4-5-7-17(15)24/h4-9,13,19H,2-3,10-12H2,1H3,(H,26,28)/t19-/m0/s1
AuxInfo	1/1/N:17,20,21,1,2,3,5,6,4,19,18,22,7,12,8,9,11,10,16,15,13,14,29,28,23,24,26,25,27/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNOOOFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14;;s15;s16s18;s17;s20;s21;d13s16;s10s14;d14;d15;s15s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/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;7.117,-.1943,0;3.7246,1.4039,0;11.557,-1.3286,0;6.2124,.2319,0;5.3077,.6581,0;10.6523,-.9025,0;9.7477,-.4763,0;8.843,-.0501,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;7.2002,-1.1908,0;7.9384,.3761,0;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;11.77,-.8763,0;11.3439,-1.781,0;12.0093,-1.5417,0;6.4254,.6842,0;5.9993,-.2204,0;5.5208,1.1104,0;5.0946,.2058,0;10.4392,-1.3548,0;10.8654,-.4501,0;9.5346,-.9286,0;9.9608,-.024,0;8.6299,-.5024,0;9.0561,.4022,0;1.8587,2.6229,0;
Duplicates	CHEMBL111025
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111025.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111025.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111025.sdf