CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107704_s0_p0 (8241)

Formula C₁₉H₁₇Cl₂N₃O₃

MW 406.27

InChIKey QCDSZYXPDCLFRG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.2262

PSA 79.79

MR 111.374

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.77283

PM7_Total_Energy_ev -4540.69486

PM7_Electronic_Energy_ev -35329.18418

PM7_Dipole_Debye 3.33254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -1.168

PM7_COSMO_Area_square_ang 391.26

PM7_COSMO_Volue_cubic_ang 446.63

PM7_Electron_Affinity_ev 1.168

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -5.204

PM7_Electronigativity_ev 5.204

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 3.3550069375619427

OPENEYE_Name methyl 3-[[(3~{R})-7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]propanoate

SMILES c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)NCCC(=O)OC)Cl

Canonical_SMILES COC(=O)CCN[C@@H]1N=C(c2c(NC1=O)ccc(c2)Cl)c1ccccc1Cl

InChI 1/C19H17Cl2N3O3/c1-27-16(25)8-9-22-18-19(26)23-15-7-6-11(20)10-13(15)17(24-18)12-4-2-3-5-14(12)21/h2-7,10,18,22H,8-9H2,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C19H17Cl2N3O3/c1-27-16(25)8-9-22-18-19(26)23-15-7-6-11(20)10-13(15)17(24-18)12-4-2-3-5-14(12)21/h2-7,10,18,22H,8-9H2,1H3,(H,23,26)/t18-/m1/s1

AuxInfo 1/1/N:17,1,2,3,5,6,4,18,19,7,11,8,9,12,10,15,13,16,14,26,27,22,21,20,24,23,25/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;s8s9;;;s14;;s15;s18;d13s16;s10s14;s16s19;d14;d15;s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s19;s19;s21;s22;/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;6.4585,2.9066,0;3.7246,1.4039,0;7.5234,4.2725,0;6.3203,1.9162,0;5.3299,2.0544,0;3.5069,.4226,0;2.0794,2.1743,0;4.3395,2.1925,0;3.5119,3.0868,0;5.6698,3.5215,0;7.3853,3.2821,0;-.7278,-.6857,0;4.3608,-1.7576,0;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;8.0186,4.2035,0;7.0282,4.3416,0;7.5925,4.7677,0;6.2512,1.421,0;6.8155,1.8471,0;5.399,2.5496,0;5.2608,1.5592,0;1.8587,2.6229,0;4.1517,2.6559,0;

Duplicates CHEMBL107704_s0_p0;CHEMBL108819_p0;CHEMBL322930_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107704_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107704_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107704_s0_p0.sdf

Formula	C₁₉H₁₇Cl₂N₃O₃
MW	406.27
InChIKey	QCDSZYXPDCLFRG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.2262
PSA	79.79
MR	111.374
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.77283
PM7_Total_Energy_ev	-4540.69486
PM7_Electronic_Energy_ev	-35329.18418
PM7_Dipole_Debye	3.33254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-1.168
PM7_COSMO_Area_square_ang	391.26
PM7_COSMO_Volue_cubic_ang	446.63
PM7_Electron_Affinity_ev	1.168
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-5.204
PM7_Electronigativity_ev	5.204
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	3.3550069375619427
OPENEYE_Name	methyl 3-[[(3~{R})-7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]propanoate
SMILES	c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)NCCC(=O)OC)Cl
Canonical_SMILES	COC(=O)CCN[C@@H]1N=C(c2c(NC1=O)ccc(c2)Cl)c1ccccc1Cl
InChI	1/C19H17Cl2N3O3/c1-27-16(25)8-9-22-18-19(26)23-15-7-6-11(20)10-13(15)17(24-18)12-4-2-3-5-14(12)21/h2-7,10,18,22H,8-9H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C19H17Cl2N3O3/c1-27-16(25)8-9-22-18-19(26)23-15-7-6-11(20)10-13(15)17(24-18)12-4-2-3-5-14(12)21/h2-7,10,18,22H,8-9H2,1H3,(H,23,26)/t18-/m1/s1
AuxInfo	1/1/N:17,1,2,3,5,6,4,18,19,7,11,8,9,12,10,15,13,16,14,26,27,22,21,20,24,23,25/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;s8s9;;;s14;;s15;s18;d13s16;s10s14;s16s19;d14;d15;s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s19;s19;s21;s22;/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;6.4585,2.9066,0;3.7246,1.4039,0;7.5234,4.2725,0;6.3203,1.9162,0;5.3299,2.0544,0;3.5069,.4226,0;2.0794,2.1743,0;4.3395,2.1925,0;3.5119,3.0868,0;5.6698,3.5215,0;7.3853,3.2821,0;-.7278,-.6857,0;4.3608,-1.7576,0;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;8.0186,4.2035,0;7.0282,4.3416,0;7.5925,4.7677,0;6.2512,1.421,0;6.8155,1.8471,0;5.399,2.5496,0;5.2608,1.5592,0;1.8587,2.6229,0;4.1517,2.6559,0;
Duplicates	CHEMBL107704_s0_p0;CHEMBL108819_p0;CHEMBL322930_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107704_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107704_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107704_s0_p0.sdf