CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198257 (2541174)

Formula C₁₇H₂₁Cl₂N₃O₂S₂

MW 434.4

InChIKey PZUVRBTVXFTOCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 5.247

PSA 88.88

MR 111.543

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.40348

PM7_Total_Energy_ev -4407.94327

PM7_Electronic_Energy_ev -34589.03775

PM7_Dipole_Debye 3.93622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 401.21

PM7_COSMO_Volue_cubic_ang 474.21

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 3.0961412133891213

OPENEYE_Name 1-(2,4-dichloro-5-methyl-phenyl)sulfonyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine

SMILES c1c(c(cc(c1S(=O)(=O)N2CCC(CC2)CSc3nccn3C)Cl)Cl)C

Canonical_SMILES Clc1cc(Cl)c(cc1S(=O)(=O)N1CCC(CC1)CSc1nccn1C)C

InChI 1/C17H21Cl2N3O2S2/c1-12-9-16(15(19)10-14(12)18)26(23,24)22-6-3-13(4-7-22)11-25-17-20-5-8-21(17)2/h5,8-10,13H,3-4,6-7,11H2,1-2H3

InChI_3D 1S/C17H21Cl2N3O2S2/c1-12-9-16(15(19)10-14(12)18)26(23,24)22-6-3-13(4-7-22)11-25-17-20-5-8-21(17)2/h5,8-10,13H,3-4,6-7,11H2,1-2H3

AuxInfo 1/0/N:15,16,10,11,3,12,13,4,1,2,17,5,14,7,8,6,9,25,26,18,19,20,21,22,23,24/E:(3,4)(6,7)(23,24)/CRV:26.6/rA:47nCCCCCCCCCCCCCCCCCNNNOOSSClClHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2s5;s2d6;;;;s10;s11;s10s11;s5;;s14;s3d9;s4s9s16;s12s13;;;s9s17;s6s20d21d22;s7;s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:.872,4.5104,0;-.8631,5.5155,0;.3019,-4.5745,0;1.2867,-4.4005,0;.8721,5.5105,0;0,4.0104,0;.0089,6.0155,0;-.872,4.5104,0;.5296,-2.9687,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7396,6.0079,0;2.3163,-2.9447,0;1.1236,-1.3417,0;-.1662,-3.6892,0;1.4316,-3.4107,0;0,2.0104,0;1,3.0104,0;-1,3.0104,0;.3569,-1.9837,0;0,3.0104,0;.0133,7.0155,0;-1.7395,4.013,0;1.3046,4.2598,0;-1.2946,5.7681,0;.0823,-5.0236,0;1.6454,-4.7487,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.4908,6.4417,0;1.9883,5.5742,0;2.1733,6.2566,0;2.5493,-3.387,0;2.0832,-2.5023,0;2.7587,-2.7116,0;1.5069,-1.0206,0;1.4446,-1.725,0;

Duplicates CHEMBL5198257

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198257.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198257.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198257.sdf

Formula	C₁₇H₂₁Cl₂N₃O₂S₂
MW	434.4
InChIKey	PZUVRBTVXFTOCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	5.247
PSA	88.88
MR	111.543
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.40348
PM7_Total_Energy_ev	-4407.94327
PM7_Electronic_Energy_ev	-34589.03775
PM7_Dipole_Debye	3.93622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	401.21
PM7_COSMO_Volue_cubic_ang	474.21
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	3.0961412133891213
OPENEYE_Name	1-(2,4-dichloro-5-methyl-phenyl)sulfonyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine
SMILES	c1c(c(cc(c1S(=O)(=O)N2CCC(CC2)CSc3nccn3C)Cl)Cl)C
Canonical_SMILES	Clc1cc(Cl)c(cc1S(=O)(=O)N1CCC(CC1)CSc1nccn1C)C
InChI	1/C17H21Cl2N3O2S2/c1-12-9-16(15(19)10-14(12)18)26(23,24)22-6-3-13(4-7-22)11-25-17-20-5-8-21(17)2/h5,8-10,13H,3-4,6-7,11H2,1-2H3
InChI_3D	1S/C17H21Cl2N3O2S2/c1-12-9-16(15(19)10-14(12)18)26(23,24)22-6-3-13(4-7-22)11-25-17-20-5-8-21(17)2/h5,8-10,13H,3-4,6-7,11H2,1-2H3
AuxInfo	1/0/N:15,16,10,11,3,12,13,4,1,2,17,5,14,7,8,6,9,25,26,18,19,20,21,22,23,24/E:(3,4)(6,7)(23,24)/CRV:26.6/rA:47nCCCCCCCCCCCCCCCCCNNNOOSSClClHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2s5;s2d6;;;;s10;s11;s10s11;s5;;s14;s3d9;s4s9s16;s12s13;;;s9s17;s6s20d21d22;s7;s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:.872,4.5104,0;-.8631,5.5155,0;.3019,-4.5745,0;1.2867,-4.4005,0;.8721,5.5105,0;0,4.0104,0;.0089,6.0155,0;-.872,4.5104,0;.5296,-2.9687,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7396,6.0079,0;2.3163,-2.9447,0;1.1236,-1.3417,0;-.1662,-3.6892,0;1.4316,-3.4107,0;0,2.0104,0;1,3.0104,0;-1,3.0104,0;.3569,-1.9837,0;0,3.0104,0;.0133,7.0155,0;-1.7395,4.013,0;1.3046,4.2598,0;-1.2946,5.7681,0;.0823,-5.0236,0;1.6454,-4.7487,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.4908,6.4417,0;1.9883,5.5742,0;2.1733,6.2566,0;2.5493,-3.387,0;2.0832,-2.5023,0;2.7587,-2.7116,0;1.5069,-1.0206,0;1.4446,-1.725,0;
Duplicates	CHEMBL5198257
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198257.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198257.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198257.sdf