CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111678_p0_t0 (12745)

Formula C₁₆H₁₅ClN₄O₃S₃

MW 442.95

InChIKey WJWOJAKOSRCFKB-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

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 6.61

logP 3.4254

PSA 161.91

MR 116.247

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.4184

PM7_Total_Energy_ev -4593.47527

PM7_Electronic_Energy_ev -36134.24293

PM7_Dipole_Debye 7.32639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev -1.714

PM7_COSMO_Area_square_ang 378.98

PM7_COSMO_Volue_cubic_ang 466.73

PM7_Electron_Affinity_ev 1.714

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 7.75

PM7_Global_Hardness_ev 3.875

PM7_Global_Softness_ev 0.25806451612903225

PM7_Chemical_Potential_ev -5.589

PM7_Electronigativity_ev 5.589

PM7_Back_Donation_Energy_ev -0.96875

PM7_Electrophilicity_ev 4.0305704516129035

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

SMILES c1ccc(cc1)S(=O)(=O)NC(C(=O)NC2=NN=C(CS2)c3ccc(s3)Cl)C

Canonical_SMILES Clc1ccc(s1)C1=NN=C(SC1)NC(=O)[C@@H](NS(=O)(=O)c1ccccc1)C

InChI 1/C16H15ClN4O3S3/c1-10(21-27(23,24)11-5-3-2-4-6-11)15(22)18-16-20-19-12(9-25-16)13-7-8-14(17)26-13/h2-8,10,21H,9H2,1H3,(H,18,20,22)/f/h18H

InChI_3D 1S/C16H15ClN4O3S3/c1-10(21-27(23,24)11-5-3-2-4-6-11)15(22)18-16-20-19-12(9-25-16)13-7-8-14(17)26-13/h2-8,10,21H,9H2,1H3,(H,18,20,22)/t10-/m0/s1

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,14,16,8,11,9,10,13,12,27,19,17,18,20,21,22,23,25,24,26/E:(3,4)(5,6)(23,24)/F:m/E:m/CRV:27.6/rA:42cCCCCCCCCCCCCCCCCNNNNOOOSSSClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;s9;;;s11;;s13s15;d11;d12s17;s12s13;s16;d13;;;s9s10;s12s14;s8s20d22d23;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s15;s16;s19;s20;/rC:7.9808,2.1208,0;7.4807,1.2547,0;7.4858,2.9897,0;6.4755,1.2577,0;6.4806,2.9927,0;-1.7781,-.0931,0;-2.4475,-.8381,0;5.9704,2.1267,0;-.8653,-.5013,0;-1.9479,-1.7061,0;;1.735,1.0052,0;2.6054,2.5026,0;0,1.0052,0;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;-.9654,-1.4966,0;.8675,1.5129,0;4.9704,2.1296,0;-2.355,-2.6195,0;8.4808,2.1193,0;7.7301,.8213,0;7.7377,3.4216,0;6.2255,.8247,0;6.2332,3.4272,0;-1.882,.396,0;-2.9447,-.7857,0;-.4922,.9174,0;-.1729,1.4744,0;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 CHEMBL111678_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111678_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111678_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111678_p0_t0.sdf

Formula	C₁₆H₁₅ClN₄O₃S₃
MW	442.95
InChIKey	WJWOJAKOSRCFKB-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
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	6.61
logP	3.4254
PSA	161.91
MR	116.247
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.4184
PM7_Total_Energy_ev	-4593.47527
PM7_Electronic_Energy_ev	-36134.24293
PM7_Dipole_Debye	7.32639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	-1.714
PM7_COSMO_Area_square_ang	378.98
PM7_COSMO_Volue_cubic_ang	466.73
PM7_Electron_Affinity_ev	1.714
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	7.75
PM7_Global_Hardness_ev	3.875
PM7_Global_Softness_ev	0.25806451612903225
PM7_Chemical_Potential_ev	-5.589
PM7_Electronigativity_ev	5.589
PM7_Back_Donation_Energy_ev	-0.96875
PM7_Electrophilicity_ev	4.0305704516129035
OPENEYE_Name	(2~{S})-2-(benzenesulfonamido)-~{N}-[5-(5-chloro-2-thienyl)-6~{H}-1,3,4-thiadiazin-2-yl]propanamide
SMILES	c1ccc(cc1)S(=O)(=O)NC(C(=O)NC2=NN=C(CS2)c3ccc(s3)Cl)C
Canonical_SMILES	Clc1ccc(s1)C1=NN=C(SC1)NC(=O)[C@@H](NS(=O)(=O)c1ccccc1)C
InChI	1/C16H15ClN4O3S3/c1-10(21-27(23,24)11-5-3-2-4-6-11)15(22)18-16-20-19-12(9-25-16)13-7-8-14(17)26-13/h2-8,10,21H,9H2,1H3,(H,18,20,22)/f/h18H
InChI_3D	1S/C16H15ClN4O3S3/c1-10(21-27(23,24)11-5-3-2-4-6-11)15(22)18-16-20-19-12(9-25-16)13-7-8-14(17)26-13/h2-8,10,21H,9H2,1H3,(H,18,20,22)/t10-/m0/s1
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,14,16,8,11,9,10,13,12,27,19,17,18,20,21,22,23,25,24,26/E:(3,4)(5,6)(23,24)/F:m/E:m/CRV:27.6/rA:42cCCCCCCCCCCCCCCCCNNNNOOOSSSClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;s9;;;s11;;s13s15;d11;d12s17;s12s13;s16;d13;;;s9s10;s12s14;s8s20d22d23;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s15;s16;s19;s20;/rC:7.9808,2.1208,0;7.4807,1.2547,0;7.4858,2.9897,0;6.4755,1.2577,0;6.4806,2.9927,0;-1.7781,-.0931,0;-2.4475,-.8381,0;5.9704,2.1267,0;-.8653,-.5013,0;-1.9479,-1.7061,0;;1.735,1.0052,0;2.6054,2.5026,0;0,1.0052,0;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;-.9654,-1.4966,0;.8675,1.5129,0;4.9704,2.1296,0;-2.355,-2.6195,0;8.4808,2.1193,0;7.7301,.8213,0;7.7377,3.4216,0;6.2255,.8247,0;6.2332,3.4272,0;-1.882,.396,0;-2.9447,-.7857,0;-.4922,.9174,0;-.1729,1.4744,0;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	CHEMBL111678_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111678_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111678_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111678_p0_t0.sdf