CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109214_p0 (9890)

Formula C₁₉H₂₀N₄O₃S₂

MW 416.51

InChIKey PDKBAEDNMKVROV-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

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 6.27

logP 3.0189

PSA 133.67

MR 118.326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.9251

PM7_Total_Energy_ev -4586.46052

PM7_Electronic_Energy_ev -36926.97375

PM7_Dipole_Debye 7.42229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 396.05

PM7_COSMO_Volue_cubic_ang 471.07

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -5.25

PM7_Electronigativity_ev 5.25

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 3.4915758804155055

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

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

Canonical_SMILES O=C([C@H](NS(=O)(=O)c1ccccc1)C)NC1=NN=C(CS1)c1ccc(cc1)C

InChI 1/C19H20N4O3S2/c1-13-8-10-15(11-9-13)17-12-27-19(22-21-17)20-18(24)14(2)23-28(25,26)16-6-4-3-5-7-16/h3-11,14,23H,12H2,1-2H3,(H,20,22,24)/f/h20H

InChI_3D 1S/C19H20N4O3S2/c1-13-8-10-15(11-9-13)17-12-27-19(22-21-17)20-18(24)14(2)23-28(25,26)16-6-4-3-5-7-16/h3-11,14,23H,12H2,1-2H3,(H,20,22,24)/t14-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,8,9,6,7,4,5,16,11,19,10,12,13,15,14,22,20,21,23,24,25,26,27,28/E:(4,5)(6,7)(8,9)(10,11)(25,26)/F:m/E:m/CRV:28.6/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;;s13;s11;;s15s18;d13;d14s20;s14s15;s19;d15;;;s14s16;s12s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s17;s18;s18;s18;s19;s22;s23;/rC:7.9808,2.1208,0;7.4807,1.2547,0;7.4858,2.9897,0;-1.5099,-1.8772,0;-2.3796,-.3759,0;-2.3797,-2.3811,0;-3.2494,-.8798,0;6.4755,1.2577,0;6.4806,2.9927,0;-1.5143,-.8772,0;-3.2539,-1.8849,0;5.9704,2.1267,0;;1.735,1.0052,0;2.6054,2.5026,0;0,1.0052,0;-4.1192,-2.3862,0;2.9755,3.8676,0;3.4729,3.0001,0;.8675,-.4975,0;1.735,0,0;2.6025,1.5026,0;3.9704,2.1326,0;1.7409,3.0052,0;4.9674,1.1296,0;4.9733,3.1296,0;.8675,1.5129,0;4.9704,2.1296,0;8.4808,2.1193,0;7.7301,.8213,0;7.7377,3.4216,0;-1.0762,-2.126,0;-2.3796,.1241,0;-2.3775,-2.8811,0;-3.682,-.6291,0;6.2255,.8247,0;6.2332,3.4272,0;-.4922,.9174,0;-.1729,1.4744,0;-3.8685,-2.8188,0;-4.3698,-1.9535,0;-4.5518,-2.6368,0;2.5418,3.6189,0;3.4092,4.1163,0;2.7268,4.3013,0;3.9067,3.2488,0;3.0348,1.2514,0;3.7191,1.7003,0;

Duplicates CHEMBL109214_p0;CHEMBL109655_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109214_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109214_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109214_p0.sdf

Formula	C₁₉H₂₀N₄O₃S₂
MW	416.51
InChIKey	PDKBAEDNMKVROV-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
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	6.27
logP	3.0189
PSA	133.67
MR	118.326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.9251
PM7_Total_Energy_ev	-4586.46052
PM7_Electronic_Energy_ev	-36926.97375
PM7_Dipole_Debye	7.42229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	396.05
PM7_COSMO_Volue_cubic_ang	471.07
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-5.25
PM7_Electronigativity_ev	5.25
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	3.4915758804155055
OPENEYE_Name	(2~{R})-2-(benzenesulfonamido)-~{N}-[5-(p-tolyl)-6~{H}-1,3,4-thiadiazin-2-yl]propanamide
SMILES	c1ccc(cc1)S(=O)(=O)NC(C(=O)NC2=NN=C(CS2)c3ccc(cc3)C)C
Canonical_SMILES	O=C([C@H](NS(=O)(=O)c1ccccc1)C)NC1=NN=C(CS1)c1ccc(cc1)C
InChI	1/C19H20N4O3S2/c1-13-8-10-15(11-9-13)17-12-27-19(22-21-17)20-18(24)14(2)23-28(25,26)16-6-4-3-5-7-16/h3-11,14,23H,12H2,1-2H3,(H,20,22,24)/f/h20H
InChI_3D	1S/C19H20N4O3S2/c1-13-8-10-15(11-9-13)17-12-27-19(22-21-17)20-18(24)14(2)23-28(25,26)16-6-4-3-5-7-16/h3-11,14,23H,12H2,1-2H3,(H,20,22,24)/t14-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,8,9,6,7,4,5,16,11,19,10,12,13,15,14,22,20,21,23,24,25,26,27,28/E:(4,5)(6,7)(8,9)(10,11)(25,26)/F:m/E:m/CRV:28.6/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;;s13;s11;;s15s18;d13;d14s20;s14s15;s19;d15;;;s14s16;s12s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s17;s18;s18;s18;s19;s22;s23;/rC:7.9808,2.1208,0;7.4807,1.2547,0;7.4858,2.9897,0;-1.5099,-1.8772,0;-2.3796,-.3759,0;-2.3797,-2.3811,0;-3.2494,-.8798,0;6.4755,1.2577,0;6.4806,2.9927,0;-1.5143,-.8772,0;-3.2539,-1.8849,0;5.9704,2.1267,0;;1.735,1.0052,0;2.6054,2.5026,0;0,1.0052,0;-4.1192,-2.3862,0;2.9755,3.8676,0;3.4729,3.0001,0;.8675,-.4975,0;1.735,0,0;2.6025,1.5026,0;3.9704,2.1326,0;1.7409,3.0052,0;4.9674,1.1296,0;4.9733,3.1296,0;.8675,1.5129,0;4.9704,2.1296,0;8.4808,2.1193,0;7.7301,.8213,0;7.7377,3.4216,0;-1.0762,-2.126,0;-2.3796,.1241,0;-2.3775,-2.8811,0;-3.682,-.6291,0;6.2255,.8247,0;6.2332,3.4272,0;-.4922,.9174,0;-.1729,1.4744,0;-3.8685,-2.8188,0;-4.3698,-1.9535,0;-4.5518,-2.6368,0;2.5418,3.6189,0;3.4092,4.1163,0;2.7268,4.3013,0;3.9067,3.2488,0;3.0348,1.2514,0;3.7191,1.7003,0;
Duplicates	CHEMBL109214_p0;CHEMBL109655_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109214_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109214_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109214_p0.sdf