CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109861_p0 (10628)

Formula C₁₆H₁₅ClN₄O₃S₃

MW 442.95

InChIKey BTMGFNYLYGWAKT-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 6.67

logP 3.4254

PSA 161.91

MR 116.247

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.39259

PM7_Total_Energy_ev -4593.45845

PM7_Electronic_Energy_ev -35924.16314

PM7_Dipole_Debye 1.883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.345

PM7_LUMO_Energy_ev -1.333

PM7_COSMO_Area_square_ang 381.39

PM7_COSMO_Volue_cubic_ang 465.38

PM7_Electron_Affinity_ev 1.333

PM7_Ionization_Energy_ev 9.345

PM7_Energy_Gap_ev 8.012

PM7_Global_Hardness_ev 4.006

PM7_Global_Softness_ev 0.24962556165751373

PM7_Chemical_Potential_ev -5.339

PM7_Electronigativity_ev 5.339

PM7_Back_Donation_Energy_ev -1.0015

PM7_Electrophilicity_ev 3.5577784573140288

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

SMILES c1cc(sc1)S(=O)(=O)NC(C(=O)NC2=NN=C(CS2)c3ccc(cc3)Cl)C

Canonical_SMILES O=C([C@@H](NS(=O)(=O)c1cccs1)C)NC1=NN=C(CS1)c1ccc(cc1)Cl

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

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

AuxInfo 1/1/N:15,1,6,2,3,4,5,7,14,16,8,9,11,10,13,12,27,19,17,18,20,21,22,23,24,25,26/E:(4,5)(6,7)(23,24)/F:m/E:m/CRV:27.6/rA:42cCCCCCCCCCCCCCCCCNNNNOOOSSSClHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s8;;;s11;;s13s15;d11;d12s17;s12s13;s16;d13;;;s7s10;s12s14;s10s20d22d23;s9;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s15;s16;s19;s20;/rC:7.5143,2.6237,0;-.8609,-1.5013,0;-1.7306,0,0;-1.7307,-2.0051,0;-2.6004,-.5038,0;6.5623,2.9346,0;7.5101,1.6238,0;-.8653,-.5013,0;-2.6049,-1.509,0;5.9704,2.1267,0;;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;6.5593,1.3128,0;.8675,1.5129,0;4.9704,2.1296,0;-3.4702,-2.0102,0;7.9196,2.9164,0;-.4272,-1.75,0;-1.7306,.5,0;-1.7285,-2.5051,0;-3.0331,-.2532,0;6.4091,3.4106,0;7.9143,1.3294,0;-.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 CHEMBL109861_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109861_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109861_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109861_p0.sdf

Formula	C₁₆H₁₅ClN₄O₃S₃
MW	442.95
InChIKey	BTMGFNYLYGWAKT-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	6.67
logP	3.4254
PSA	161.91
MR	116.247
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.39259
PM7_Total_Energy_ev	-4593.45845
PM7_Electronic_Energy_ev	-35924.16314
PM7_Dipole_Debye	1.883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.345
PM7_LUMO_Energy_ev	-1.333
PM7_COSMO_Area_square_ang	381.39
PM7_COSMO_Volue_cubic_ang	465.38
PM7_Electron_Affinity_ev	1.333
PM7_Ionization_Energy_ev	9.345
PM7_Energy_Gap_ev	8.012
PM7_Global_Hardness_ev	4.006
PM7_Global_Softness_ev	0.24962556165751373
PM7_Chemical_Potential_ev	-5.339
PM7_Electronigativity_ev	5.339
PM7_Back_Donation_Energy_ev	-1.0015
PM7_Electrophilicity_ev	3.5577784573140288
OPENEYE_Name	(2~{S})-~{N}-[5-(4-chlorophenyl)-6~{H}-1,3,4-thiadiazin-2-yl]-2-(2-thienylsulfonylamino)propanamide
SMILES	c1cc(sc1)S(=O)(=O)NC(C(=O)NC2=NN=C(CS2)c3ccc(cc3)Cl)C
Canonical_SMILES	O=C([C@@H](NS(=O)(=O)c1cccs1)C)NC1=NN=C(CS1)c1ccc(cc1)Cl
InChI	1/C16H15ClN4O3S3/c1-10(21-27(23,24)14-3-2-8-25-14)15(22)18-16-20-19-13(9-26-16)11-4-6-12(17)7-5-11/h2-8,10,21H,9H2,1H3,(H,18,20,22)/f/h18H
InChI_3D	1S/C16H15ClN4O3S3/c1-10(21-27(23,24)14-3-2-8-25-14)15(22)18-16-20-19-13(9-26-16)11-4-6-12(17)7-5-11/h2-8,10,21H,9H2,1H3,(H,18,20,22)/t10-/m0/s1
AuxInfo	1/1/N:15,1,6,2,3,4,5,7,14,16,8,9,11,10,13,12,27,19,17,18,20,21,22,23,24,25,26/E:(4,5)(6,7)(23,24)/F:m/E:m/CRV:27.6/rA:42cCCCCCCCCCCCCCCCCNNNNOOOSSSClHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s8;;;s11;;s13s15;d11;d12s17;s12s13;s16;d13;;;s7s10;s12s14;s10s20d22d23;s9;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s15;s16;s19;s20;/rC:7.5143,2.6237,0;-.8609,-1.5013,0;-1.7306,0,0;-1.7307,-2.0051,0;-2.6004,-.5038,0;6.5623,2.9346,0;7.5101,1.6238,0;-.8653,-.5013,0;-2.6049,-1.509,0;5.9704,2.1267,0;;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;6.5593,1.3128,0;.8675,1.5129,0;4.9704,2.1296,0;-3.4702,-2.0102,0;7.9196,2.9164,0;-.4272,-1.75,0;-1.7306,.5,0;-1.7285,-2.5051,0;-3.0331,-.2532,0;6.4091,3.4106,0;7.9143,1.3294,0;-.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	CHEMBL109861_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109861_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109861_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109861_p0.sdf