CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199316 (2542273)

Formula C₂₄H₂₁Cl₂N₃O₃S

MW 502.41

InChIKey CLFDQSCAQAYSFH-LELJVTLKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 4.6652

PSA 97.96

MR 137.617

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.85537

PM7_Total_Energy_ev -5385.04606

PM7_Electronic_Energy_ev -49387.71608

PM7_Dipole_Debye 5.58479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 426.36

PM7_COSMO_Volue_cubic_ang 565.78

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -4.89

PM7_Electronigativity_ev 4.89

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 3.143020504731861

OPENEYE_Name (1~{S},2~{S})-1-(3,4-dichlorophenyl)-4-(2-oxo-2-phenyl-acetyl)-~{N}-(2-thienylmethyl)piperazine-2-carboxamide

SMILES c1ccc(cc1)C(=O)C(=O)N2CCN(C(C2)C(=O)NCc3cccs3)c4ccc(c(c4)Cl)Cl

Canonical_SMILES O=C([C@@H]1CN(CCN1c1ccc(c(c1)Cl)Cl)C(=O)C(=O)c1ccccc1)NCc1cccs1

InChI 1/C24H21Cl2N3O3S/c25-19-9-8-17(13-20(19)26)29-11-10-28(24(32)22(30)16-5-2-1-3-6-16)15-21(29)23(31)27-14-18-7-4-12-33-18/h1-9,12-13,21H,10-11,14-15H2,(H,27,31)/f/h27H

InChI_3D 1S/C24H21Cl2N3O3S/c25-19-9-8-17(13-20(19)26)29-11-10-28(24(32)22(30)16-5-2-1-3-6-16)15-21(29)23(31)27-14-18-7-4-12-33-18/h1-9,12-13,21H,10-11,14-15H2,(H,27,31)/t21-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,8,21,20,11,10,24,22,12,13,16,14,15,23,17,19,18,32,33,27,26,25,28,30,29,31/E:(2,3)(5,6)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;d4;d5s6;s7d10;s8;s10d14;d9;s12;s17;;;s20;;s19s22;s16;s13s20s23;s18s21s22;s19s24;d17;d18;d19;s11s16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s24;s24;s27;/rC:1.7334,-5.008,0;.8659,-4.5105,0;2.6009,-4.5105,0;4.947,-.93,0;.8659,-3.5053,0;2.6009,-3.5053,0;1.7327,3.7639,0;1.7371,4.7639,0;4.1005,-.3948,0;-.0024,3.7665,0;5.7147,-.2893,0;1.7334,-2.9976,0;.8674,3.2626,0;.8673,5.2678,0;-.0069,4.7716,0;4.3456,.5763,0;1.7334,-1.9976,0;.8674,-1.4976,0;2.0804,1.9435,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.7057,1.3448,0;.8674,1.5126,0;.8674,-.4976,0;3.0659,2.1133,0;2.5995,-1.4976,0;.0014,-1.9976,0;1.4406,2.712,0;5.348,.6415,0;.8717,6.2677,0;-.8722,5.2729,0;1.7334,-5.508,0;.4333,-4.7611,0;3.0336,-4.7611,0;4.9799,-1.4289,0;.4322,-3.2566,0;3.0347,-3.2566,0;2.1654,3.5132,0;2.1708,5.0126,0;3.6362,-.5803,0;-.435,3.5158,0;6.1992,-.413,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.3215,1.0249,0;4.09,1.6647,0;3.2387,2.5825,0;

Duplicates CHEMBL5199316

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199316.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199316.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199316.sdf

Formula	C₂₄H₂₁Cl₂N₃O₃S
MW	502.41
InChIKey	CLFDQSCAQAYSFH-LELJVTLKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	4.6652
PSA	97.96
MR	137.617
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.85537
PM7_Total_Energy_ev	-5385.04606
PM7_Electronic_Energy_ev	-49387.71608
PM7_Dipole_Debye	5.58479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	426.36
PM7_COSMO_Volue_cubic_ang	565.78
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-4.89
PM7_Electronigativity_ev	4.89
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	3.143020504731861
OPENEYE_Name	(1~{S},2~{S})-1-(3,4-dichlorophenyl)-4-(2-oxo-2-phenyl-acetyl)-~{N}-(2-thienylmethyl)piperazine-2-carboxamide
SMILES	c1ccc(cc1)C(=O)C(=O)N2CCN(C(C2)C(=O)NCc3cccs3)c4ccc(c(c4)Cl)Cl
Canonical_SMILES	O=C([C@@H]1CN(CCN1c1ccc(c(c1)Cl)Cl)C(=O)C(=O)c1ccccc1)NCc1cccs1
InChI	1/C24H21Cl2N3O3S/c25-19-9-8-17(13-20(19)26)29-11-10-28(24(32)22(30)16-5-2-1-3-6-16)15-21(29)23(31)27-14-18-7-4-12-33-18/h1-9,12-13,21H,10-11,14-15H2,(H,27,31)/f/h27H
InChI_3D	1S/C24H21Cl2N3O3S/c25-19-9-8-17(13-20(19)26)29-11-10-28(24(32)22(30)16-5-2-1-3-6-16)15-21(29)23(31)27-14-18-7-4-12-33-18/h1-9,12-13,21H,10-11,14-15H2,(H,27,31)/t21-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,8,21,20,11,10,24,22,12,13,16,14,15,23,17,19,18,32,33,27,26,25,28,30,29,31/E:(2,3)(5,6)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;d4;d5s6;s7d10;s8;s10d14;d9;s12;s17;;;s20;;s19s22;s16;s13s20s23;s18s21s22;s19s24;d17;d18;d19;s11s16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s24;s24;s27;/rC:1.7334,-5.008,0;.8659,-4.5105,0;2.6009,-4.5105,0;4.947,-.93,0;.8659,-3.5053,0;2.6009,-3.5053,0;1.7327,3.7639,0;1.7371,4.7639,0;4.1005,-.3948,0;-.0024,3.7665,0;5.7147,-.2893,0;1.7334,-2.9976,0;.8674,3.2626,0;.8673,5.2678,0;-.0069,4.7716,0;4.3456,.5763,0;1.7334,-1.9976,0;.8674,-1.4976,0;2.0804,1.9435,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.7057,1.3448,0;.8674,1.5126,0;.8674,-.4976,0;3.0659,2.1133,0;2.5995,-1.4976,0;.0014,-1.9976,0;1.4406,2.712,0;5.348,.6415,0;.8717,6.2677,0;-.8722,5.2729,0;1.7334,-5.508,0;.4333,-4.7611,0;3.0336,-4.7611,0;4.9799,-1.4289,0;.4322,-3.2566,0;3.0347,-3.2566,0;2.1654,3.5132,0;2.1708,5.0126,0;3.6362,-.5803,0;-.435,3.5158,0;6.1992,-.413,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.3215,1.0249,0;4.09,1.6647,0;3.2387,2.5825,0;
Duplicates	CHEMBL5199316
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199316.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199316.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199316.sdf