CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111179_p0 (12146)

Formula C₁₉H₁₉ClN₄O₃S₂

MW 450.96

InChIKey GINBTQGVSPUJLE-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 8

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 6.65

logP 3.505

PSA 133.67

MR 124.013

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.41154

PM7_Total_Energy_ev -4839.73653

PM7_Electronic_Energy_ev -39932.4064

PM7_Dipole_Debye 2.05741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -1.338

PM7_COSMO_Area_square_ang 408.4

PM7_COSMO_Volue_cubic_ang 493.64

PM7_Electron_Affinity_ev 1.338

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -5.3375

PM7_Electronigativity_ev 5.3375

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 3.5615584760595076

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

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

Canonical_SMILES O=C([C@@H](NS(=O)(=O)Cc1ccccc1)C)NC1=NN=C(CS1)c1ccc(cc1)Cl

InChI 1/C19H19ClN4O3S2/c1-13(24-29(26,27)12-14-5-3-2-4-6-14)18(25)21-19-23-22-17(11-28-19)15-7-9-16(20)10-8-15/h2-10,13,24H,11-12H2,1H3,(H,21,23,25)/f/h21H

InChI_3D 1S/C19H19ClN4O3S2/c1-13(24-29(26,27)12-14-5-3-2-4-6-14)18(25)21-19-23-22-17(11-28-19)15-7-9-16(20)10-8-15/h2-10,13,24H,11-12H2,1H3,(H,21,23,25)/t13-/m0/s1

AuxInfo 1/1/N:17,1,2,3,6,7,4,5,8,9,16,18,19,11,10,12,13,15,14,29,22,20,21,23,24,25,26,27,28/E:(3,4)(5,6)(7,8)(9,10)(26,27)/F:m/E:m/CRV:29.6/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOOOSSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s13;;s11;s15s17;d13;d14s20;s14s15;s19;d15;;;s14s16;s18s23d25d26;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s17;s18;s18;s19;s22;s23;/rC:8.9808,2.1178,0;8.4807,1.2518,0;8.4858,2.9868,0;-.8609,-1.5013,0;-1.7306,0,0;7.4755,1.2547,0;7.4806,2.9897,0;-1.7307,-2.0051,0;-2.6004,-.5038,0;-.8653,-.5013,0;6.9704,2.1237,0;-2.6049,-1.509,0;;1.735,1.0052,0;2.6054,2.5026,0;0,1.0052,0;2.9755,3.8676,0;5.9704,2.1267,0;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;-3.4702,-2.0102,0;9.4808,2.1163,0;8.7301,.8184,0;8.7377,3.4187,0;-.4272,-1.75,0;-1.7306,.5,0;7.2255,.8217,0;7.2332,3.4242,0;-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;5.9689,1.6267,0;5.9719,2.6267,0;3.9067,3.2488,0;3.0348,1.2514,0;3.7191,1.7003,0;

Duplicates CHEMBL111179_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111179_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111179_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111179_p0.sdf

Formula	C₁₉H₁₉ClN₄O₃S₂
MW	450.96
InChIKey	GINBTQGVSPUJLE-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	8
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	6.65
logP	3.505
PSA	133.67
MR	124.013
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.41154
PM7_Total_Energy_ev	-4839.73653
PM7_Electronic_Energy_ev	-39932.4064
PM7_Dipole_Debye	2.05741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-1.338
PM7_COSMO_Area_square_ang	408.4
PM7_COSMO_Volue_cubic_ang	493.64
PM7_Electron_Affinity_ev	1.338
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-5.3375
PM7_Electronigativity_ev	5.3375
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	3.5615584760595076
OPENEYE_Name	(2~{S})-2-(benzylsulfonylamino)-~{N}-[5-(4-chlorophenyl)-6~{H}-1,3,4-thiadiazin-2-yl]propanamide
SMILES	c1ccc(cc1)CS(=O)(=O)NC(C(=O)NC2=NN=C(CS2)c3ccc(cc3)Cl)C
Canonical_SMILES	O=C([C@@H](NS(=O)(=O)Cc1ccccc1)C)NC1=NN=C(CS1)c1ccc(cc1)Cl
InChI	1/C19H19ClN4O3S2/c1-13(24-29(26,27)12-14-5-3-2-4-6-14)18(25)21-19-23-22-17(11-28-19)15-7-9-16(20)10-8-15/h2-10,13,24H,11-12H2,1H3,(H,21,23,25)/f/h21H
InChI_3D	1S/C19H19ClN4O3S2/c1-13(24-29(26,27)12-14-5-3-2-4-6-14)18(25)21-19-23-22-17(11-28-19)15-7-9-16(20)10-8-15/h2-10,13,24H,11-12H2,1H3,(H,21,23,25)/t13-/m0/s1
AuxInfo	1/1/N:17,1,2,3,6,7,4,5,8,9,16,18,19,11,10,12,13,15,14,29,22,20,21,23,24,25,26,27,28/E:(3,4)(5,6)(7,8)(9,10)(26,27)/F:m/E:m/CRV:29.6/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOOOSSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s13;;s11;s15s17;d13;d14s20;s14s15;s19;d15;;;s14s16;s18s23d25d26;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s17;s18;s18;s19;s22;s23;/rC:8.9808,2.1178,0;8.4807,1.2518,0;8.4858,2.9868,0;-.8609,-1.5013,0;-1.7306,0,0;7.4755,1.2547,0;7.4806,2.9897,0;-1.7307,-2.0051,0;-2.6004,-.5038,0;-.8653,-.5013,0;6.9704,2.1237,0;-2.6049,-1.509,0;;1.735,1.0052,0;2.6054,2.5026,0;0,1.0052,0;2.9755,3.8676,0;5.9704,2.1267,0;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;-3.4702,-2.0102,0;9.4808,2.1163,0;8.7301,.8184,0;8.7377,3.4187,0;-.4272,-1.75,0;-1.7306,.5,0;7.2255,.8217,0;7.2332,3.4242,0;-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;5.9689,1.6267,0;5.9719,2.6267,0;3.9067,3.2488,0;3.0348,1.2514,0;3.7191,1.7003,0;
Duplicates	CHEMBL111179_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111179_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111179_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111179_p0.sdf