CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109806_p0 (10564)

Formula C₁₉H₁₉ClN₄O₃S₂

MW 450.96

InChIKey JJTWETADXAELLS-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 6.98

logP 3.754

PSA 133.67

MR 123.215

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.41642

PM7_Total_Energy_ev -4839.68364

PM7_Electronic_Energy_ev -39505.66952

PM7_Dipole_Debye 9.60818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev -1.344

PM7_COSMO_Area_square_ang 413.38

PM7_COSMO_Volue_cubic_ang 496.13

PM7_Electron_Affinity_ev 1.344

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -5.313

PM7_Electronigativity_ev 5.313

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 3.5560555555555555

OPENEYE_Name 2-(benzenesulfonamido)-~{N}-[5-(4-chlorophenyl)-6~{H}-1,3,4-thiadiazin-2-yl]-2-methyl-propanamide

SMILES c1ccc(cc1)S(=O)(=O)NC(C(=O)NC2=NN=C(CS2)c3ccc(cc3)Cl)(C)C

Canonical_SMILES Clc1ccc(cc1)C1=NN=C(SC1)NC(=O)C(NS(=O)(=O)c1ccccc1)(C)C

InChI 1/C19H19ClN4O3S2/c1-19(2,24-29(26,27)15-6-4-3-5-7-15)17(25)21-18-23-22-16(12-28-18)13-8-10-14(20)11-9-13/h3-11,24H,12H2,1-2H3,(H,21,23,25)/f/h21H

InChI_3D 1S/C19H19ClN4O3S2/c1-19(2,24-29(26,27)15-6-4-3-5-7-15)17(25)21-18-23-22-16(12-28-18)13-8-10-14(20)11-9-13/h3-11,24H,12H2,1-2H3,(H,21,23,25)

AuxInfo 1/1/N:17,18,1,2,3,6,7,4,5,8,9,16,10,12,11,13,15,14,19,29,22,20,21,23,24,25,26,27,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)(26,27)/F:m/E:m/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCNNNNOOOSSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s13;;;s15s17s18;d13;d14s20;s14s15;s19;d15;;;s14s16;s11s23d25d26;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;/rC:4.3523,7.5079,0;5.2183,7.0078,0;3.4833,7.013,0;-.8609,-1.5013,0;-1.7306,0,0;5.2153,6.0027,0;3.4803,6.0078,0;-1.7307,-2.0051,0;-2.6004,-.5038,0;-.8653,-.5013,0;4.3463,5.4975,0;-2.6049,-1.509,0;;1.735,1.0052,0;2.6054,2.5026,0;0,1.0052,0;2.9755,3.8676,0;3.9704,2.1326,0;3.4729,3.0001,0;.8675,-.4975,0;1.735,0,0;2.6025,1.5026,0;4.3404,3.4975,0;1.7409,3.0052,0;5.3434,4.4946,0;3.3434,4.5005,0;.8675,1.5129,0;4.3434,4.4975,0;-3.4702,-2.0102,0;4.3537,8.0079,0;5.6517,7.2572,0;3.0514,7.2649,0;-.4272,-1.75,0;-1.7306,.5,0;5.6483,5.7527,0;3.0459,5.7603,0;-1.7285,-2.5051,0;-3.0331,-.2532,0;-.4922,.9174,0;-.1729,1.4744,0;2.5418,3.6189,0;3.4092,4.1163,0;2.7268,4.3013,0;4.4041,2.3813,0;3.5366,1.8839,0;4.2191,1.6988,0;3.0348,1.2514,0;4.7727,3.2462,0;

Duplicates CHEMBL109806_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109806_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109806_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109806_p0.sdf

Formula	C₁₉H₁₉ClN₄O₃S₂
MW	450.96
InChIKey	JJTWETADXAELLS-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	6.98
logP	3.754
PSA	133.67
MR	123.215
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.41642
PM7_Total_Energy_ev	-4839.68364
PM7_Electronic_Energy_ev	-39505.66952
PM7_Dipole_Debye	9.60818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	-1.344
PM7_COSMO_Area_square_ang	413.38
PM7_COSMO_Volue_cubic_ang	496.13
PM7_Electron_Affinity_ev	1.344
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-5.313
PM7_Electronigativity_ev	5.313
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	3.5560555555555555
OPENEYE_Name	2-(benzenesulfonamido)-~{N}-[5-(4-chlorophenyl)-6~{H}-1,3,4-thiadiazin-2-yl]-2-methyl-propanamide
SMILES	c1ccc(cc1)S(=O)(=O)NC(C(=O)NC2=NN=C(CS2)c3ccc(cc3)Cl)(C)C
Canonical_SMILES	Clc1ccc(cc1)C1=NN=C(SC1)NC(=O)C(NS(=O)(=O)c1ccccc1)(C)C
InChI	1/C19H19ClN4O3S2/c1-19(2,24-29(26,27)15-6-4-3-5-7-15)17(25)21-18-23-22-16(12-28-18)13-8-10-14(20)11-9-13/h3-11,24H,12H2,1-2H3,(H,21,23,25)/f/h21H
InChI_3D	1S/C19H19ClN4O3S2/c1-19(2,24-29(26,27)15-6-4-3-5-7-15)17(25)21-18-23-22-16(12-28-18)13-8-10-14(20)11-9-13/h3-11,24H,12H2,1-2H3,(H,21,23,25)
AuxInfo	1/1/N:17,18,1,2,3,6,7,4,5,8,9,16,10,12,11,13,15,14,19,29,22,20,21,23,24,25,26,27,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)(26,27)/F:m/E:m/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCNNNNOOOSSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s13;;;s15s17s18;d13;d14s20;s14s15;s19;d15;;;s14s16;s11s23d25d26;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;/rC:4.3523,7.5079,0;5.2183,7.0078,0;3.4833,7.013,0;-.8609,-1.5013,0;-1.7306,0,0;5.2153,6.0027,0;3.4803,6.0078,0;-1.7307,-2.0051,0;-2.6004,-.5038,0;-.8653,-.5013,0;4.3463,5.4975,0;-2.6049,-1.509,0;;1.735,1.0052,0;2.6054,2.5026,0;0,1.0052,0;2.9755,3.8676,0;3.9704,2.1326,0;3.4729,3.0001,0;.8675,-.4975,0;1.735,0,0;2.6025,1.5026,0;4.3404,3.4975,0;1.7409,3.0052,0;5.3434,4.4946,0;3.3434,4.5005,0;.8675,1.5129,0;4.3434,4.4975,0;-3.4702,-2.0102,0;4.3537,8.0079,0;5.6517,7.2572,0;3.0514,7.2649,0;-.4272,-1.75,0;-1.7306,.5,0;5.6483,5.7527,0;3.0459,5.7603,0;-1.7285,-2.5051,0;-3.0331,-.2532,0;-.4922,.9174,0;-.1729,1.4744,0;2.5418,3.6189,0;3.4092,4.1163,0;2.7268,4.3013,0;4.4041,2.3813,0;3.5366,1.8839,0;4.2191,1.6988,0;3.0348,1.2514,0;4.7727,3.2462,0;
Duplicates	CHEMBL109806_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109806_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109806_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109806_p0.sdf