CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199824 (2542822)

Formula C₁₈H₁₉Cl₂N₃O₃S

MW 428.33

InChIKey YWWYMSDMDCFEJD-PKSOQXRJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.7746

PSA 101.12

MR 113.87

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.97567

PM7_Total_Energy_ev -4621.78628

PM7_Electronic_Energy_ev -36693.64186

PM7_Dipole_Debye 2.25543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 399.39

PM7_COSMO_Volue_cubic_ang 466.74

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.7695

PM7_Electronigativity_ev 4.7695

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 2.886452258596625

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

SMILES c1cc(sc1)CNC(=O)C2CN(CCN2c3ccc(c(c3)Cl)Cl)C(=O)CO

Canonical_SMILES OCC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)c1ccc(c(c1)Cl)Cl

InChI 1/C18H19Cl2N3O3S/c19-14-4-3-12(8-15(14)20)23-6-5-22(17(25)11-24)10-16(23)18(26)21-9-13-2-1-7-27-13/h1-4,7-8,16,24H,5-6,9-11H2,(H,21,26)/f/h21H

InChI_3D 1S/C18H19Cl2N3O3S/c19-14-4-3-12(8-15(14)20)23-6-5-22(17(25)11-24)10-16(23)18(26)21-9-13-2-1-7-27-13/h1-4,7-8,16,24H,5-6,9-11H2,(H,21,26)/t16-/m0/s1

AuxInfo 1/1/N:1,4,2,3,14,13,6,5,17,15,18,7,10,8,9,16,12,11,26,27,21,20,19,24,23,22,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;s5d8;d4;;;;s13;;s11s15;s10;s12;s7s13s16;s12s14s15;s11s17;d11;d12;s18;s6s10;s8;s9;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s21;s24;/rC:4.947,-.93,0;1.7327,3.7639,0;1.7371,4.7639,0;4.1005,-.3948,0;-.0024,3.7665,0;5.7147,-.2893,0;.8674,3.2626,0;.8673,5.2678,0;-.0069,4.7716,0;4.3456,.5763,0;2.0804,1.9435,0;.8674,-1.4976,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.7057,1.3448,0;.0014,-1.9976,0;.8674,1.5126,0;.8674,-.4976,0;3.0659,2.1133,0;1.4406,2.712,0;1.7334,-1.9976,0;-.8647,-2.4976,0;5.348,.6415,0;.8717,6.2677,0;-.8722,5.2729,0;4.9799,-1.4289,0;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;.2514,-2.4306,0;-.2486,-1.5646,0;3.2387,2.5825,0;-.8647,-2.9976,0;

Duplicates CHEMBL5199824

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199824.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199824.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199824.sdf

Formula	C₁₈H₁₉Cl₂N₃O₃S
MW	428.33
InChIKey	YWWYMSDMDCFEJD-PKSOQXRJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.7746
PSA	101.12
MR	113.87
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.97567
PM7_Total_Energy_ev	-4621.78628
PM7_Electronic_Energy_ev	-36693.64186
PM7_Dipole_Debye	2.25543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	399.39
PM7_COSMO_Volue_cubic_ang	466.74
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.7695
PM7_Electronigativity_ev	4.7695
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	2.886452258596625
OPENEYE_Name	(2~{S})-1-(3,4-dichlorophenyl)-4-(2-hydroxyacetyl)-~{N}-(2-thienylmethyl)piperazine-2-carboxamide
SMILES	c1cc(sc1)CNC(=O)C2CN(CCN2c3ccc(c(c3)Cl)Cl)C(=O)CO
Canonical_SMILES	OCC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)c1ccc(c(c1)Cl)Cl
InChI	1/C18H19Cl2N3O3S/c19-14-4-3-12(8-15(14)20)23-6-5-22(17(25)11-24)10-16(23)18(26)21-9-13-2-1-7-27-13/h1-4,7-8,16,24H,5-6,9-11H2,(H,21,26)/f/h21H
InChI_3D	1S/C18H19Cl2N3O3S/c19-14-4-3-12(8-15(14)20)23-6-5-22(17(25)11-24)10-16(23)18(26)21-9-13-2-1-7-27-13/h1-4,7-8,16,24H,5-6,9-11H2,(H,21,26)/t16-/m0/s1
AuxInfo	1/1/N:1,4,2,3,14,13,6,5,17,15,18,7,10,8,9,16,12,11,26,27,21,20,19,24,23,22,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;s5d8;d4;;;;s13;;s11s15;s10;s12;s7s13s16;s12s14s15;s11s17;d11;d12;s18;s6s10;s8;s9;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s21;s24;/rC:4.947,-.93,0;1.7327,3.7639,0;1.7371,4.7639,0;4.1005,-.3948,0;-.0024,3.7665,0;5.7147,-.2893,0;.8674,3.2626,0;.8673,5.2678,0;-.0069,4.7716,0;4.3456,.5763,0;2.0804,1.9435,0;.8674,-1.4976,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.7057,1.3448,0;.0014,-1.9976,0;.8674,1.5126,0;.8674,-.4976,0;3.0659,2.1133,0;1.4406,2.712,0;1.7334,-1.9976,0;-.8647,-2.4976,0;5.348,.6415,0;.8717,6.2677,0;-.8722,5.2729,0;4.9799,-1.4289,0;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;.2514,-2.4306,0;-.2486,-1.5646,0;3.2387,2.5825,0;-.8647,-2.9976,0;
Duplicates	CHEMBL5199824
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199824.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199824.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199824.sdf