CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107506 (8016)

Formula C₂₁H₂₀ClFN₂O₃

MW 402.85

InChIKey DDPMELHZOUURFT-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

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 4.36

logP 3.9426

PSA 67.76

MR 113.135

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.10768

PM7_Total_Energy_ev -4840.4135

PM7_Electronic_Energy_ev -39908.81244

PM7_Dipole_Debye 3.82761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.426

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 377.83

PM7_COSMO_Volue_cubic_ang 463.07

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 9.426

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -5.2465

PM7_Electronigativity_ev 5.2465

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 3.2929491865055627

OPENEYE_Name isopropyl 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)OC(C)C)F

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

InChI 1/C21H20ClFN2O3/c1-12(2)28-19(26)10-9-18-21(27)25-17-8-7-13(22)11-15(17)20(24-18)14-5-3-4-6-16(14)23/h3-8,11-12,18H,9-10H2,1-2H3,(H,25,27)/f/h25H

InChI_3D 1S/C21H20ClFN2O3/c1-12(2)28-19(26)10-9-18-21(27)25-17-8-7-13(22)11-15(17)20(24-18)14-5-3-4-6-16(14)23/h3-8,11-12,18H,9-10H2,1-2H3,(H,25,27)/t18-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,5,6,4,20,19,7,21,12,8,9,11,10,16,15,13,14,28,27,22,23,25,24,26/E:(1,2)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNOOOFClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14;;;s15;s16s19;s17s18;d13s16;s10s14;d14;d15;s15s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;/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;5.5692,3.7698,0;3.7246,1.4039,0;7.3107,1.778,0;7.862,3.0804,0;4.9543,2.9812,0;4.3395,2.1925,0;6.9352,2.7048,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;5.1937,4.6966,0;6.5596,3.6316,0;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;4.1769,1.1908,0;7.7741,1.9658,0;6.8473,1.5902,0;7.4985,1.3146,0;7.6742,3.5438,0;8.0497,2.617,0;8.3254,3.2681,0;4.56,3.2886,0;5.3486,2.6737,0;4.7338,1.8851,0;3.9452,2.5,0;6.4717,2.517,0;1.8587,2.6229,0;

Duplicates CHEMBL107506

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107506.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107506.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107506.sdf

Formula	C₂₁H₂₀ClFN₂O₃
MW	402.85
InChIKey	DDPMELHZOUURFT-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
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	4.36
logP	3.9426
PSA	67.76
MR	113.135
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.10768
PM7_Total_Energy_ev	-4840.4135
PM7_Electronic_Energy_ev	-39908.81244
PM7_Dipole_Debye	3.82761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.426
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	377.83
PM7_COSMO_Volue_cubic_ang	463.07
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	9.426
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-5.2465
PM7_Electronigativity_ev	5.2465
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	3.2929491865055627
OPENEYE_Name	isopropyl 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)OC(C)C)F
Canonical_SMILES	CC(OC(=O)CC[C@@H]1N=C(c2c(NC1=O)ccc(c2)Cl)c1ccccc1F)C
InChI	1/C21H20ClFN2O3/c1-12(2)28-19(26)10-9-18-21(27)25-17-8-7-13(22)11-15(17)20(24-18)14-5-3-4-6-16(14)23/h3-8,11-12,18H,9-10H2,1-2H3,(H,25,27)/f/h25H
InChI_3D	1S/C21H20ClFN2O3/c1-12(2)28-19(26)10-9-18-21(27)25-17-8-7-13(22)11-15(17)20(24-18)14-5-3-4-6-16(14)23/h3-8,11-12,18H,9-10H2,1-2H3,(H,25,27)/t18-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,5,6,4,20,19,7,21,12,8,9,11,10,16,15,13,14,28,27,22,23,25,24,26/E:(1,2)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNOOOFClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14;;;s15;s16s19;s17s18;d13s16;s10s14;d14;d15;s15s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;/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;5.5692,3.7698,0;3.7246,1.4039,0;7.3107,1.778,0;7.862,3.0804,0;4.9543,2.9812,0;4.3395,2.1925,0;6.9352,2.7048,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;5.1937,4.6966,0;6.5596,3.6316,0;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;4.1769,1.1908,0;7.7741,1.9658,0;6.8473,1.5902,0;7.4985,1.3146,0;7.6742,3.5438,0;8.0497,2.617,0;8.3254,3.2681,0;4.56,3.2886,0;5.3486,2.6737,0;4.7338,1.8851,0;3.9452,2.5,0;6.4717,2.517,0;1.8587,2.6229,0;
Duplicates	CHEMBL107506
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107506.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107506.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107506.sdf