CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109579_p0 (10301)

Formula C₁₈H₁₇FN₄O₃S₂

MW 420.48

InChIKey LEDMBBYIVRLZAS-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

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 6.11

logP 2.8496

PSA 133.67

MR 113.318

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.36576

PM7_Total_Energy_ev -4888.37289

PM7_Electronic_Energy_ev -38088.70852

PM7_Dipole_Debye 7.13725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.626

PM7_LUMO_Energy_ev -1.65

PM7_COSMO_Area_square_ang 373.33

PM7_COSMO_Volue_cubic_ang 461.07

PM7_Electron_Affinity_ev 1.65

PM7_Ionization_Energy_ev 9.626

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -5.638

PM7_Electronigativity_ev 5.638

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 3.9853365095285858

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

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

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

InChI 1/C18H17FN4O3S2/c1-12(23-28(25,26)15-5-3-2-4-6-15)17(24)20-18-22-21-16(11-27-18)13-7-9-14(19)10-8-13/h2-10,12,23H,11H2,1H3,(H,20,22,24)/f/h20H

InChI_3D 1S/C18H17FN4O3S2/c1-12(23-28(25,26)15-5-3-2-4-6-15)17(24)20-18-22-21-16(11-27-18)13-7-9-14(19)10-8-13/h2-10,12,23H,11H2,1H3,(H,20,22,24)/t12-/m0/s1

AuxInfo 1/1/N:17,1,2,3,8,9,4,5,6,7,16,18,10,11,12,13,15,14,26,21,19,20,22,23,24,25,27,28/E:(3,4)(5,6)(7,8)(9,10)(25,26)/F:m/E:m/CRV:28.6/rA:45cCCCCCCCCCCCCCCCCCCNNNNOOOFSSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;;s13;;s15s17;d13;d14s19;s14s15;s18;d15;;;s11;s14s16;s12s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s17;s18;s21;s22;/rC:7.9808,2.1208,0;7.4807,1.2547,0;7.4858,2.9897,0;-.8609,-1.5013,0;-1.7306,0,0;-1.7307,-2.0051,0;-2.6004,-.5038,0;6.4755,1.2577,0;6.4806,2.9927,0;-.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;-3.4702,-2.0102,0;.8675,1.5129,0;4.9704,2.1296,0;8.4808,2.1193,0;7.7301,.8213,0;7.7377,3.4216,0;-.4272,-1.75,0;-1.7306,.5,0;-1.7285,-2.5051,0;-3.0331,-.2532,0;6.2255,.8247,0;6.2332,3.4272,0;-.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 CHEMBL109579_p0;CHEMBL322795_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109579_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109579_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109579_p0.sdf

Formula	C₁₈H₁₇FN₄O₃S₂
MW	420.48
InChIKey	LEDMBBYIVRLZAS-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
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	6.11
logP	2.8496
PSA	133.67
MR	113.318
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.36576
PM7_Total_Energy_ev	-4888.37289
PM7_Electronic_Energy_ev	-38088.70852
PM7_Dipole_Debye	7.13725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.626
PM7_LUMO_Energy_ev	-1.65
PM7_COSMO_Area_square_ang	373.33
PM7_COSMO_Volue_cubic_ang	461.07
PM7_Electron_Affinity_ev	1.65
PM7_Ionization_Energy_ev	9.626
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-5.638
PM7_Electronigativity_ev	5.638
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	3.9853365095285858
OPENEYE_Name	(2~{S})-2-(benzenesulfonamido)-~{N}-[5-(4-fluorophenyl)-6~{H}-1,3,4-thiadiazin-2-yl]propanamide
SMILES	c1ccc(cc1)S(=O)(=O)NC(C(=O)NC2=NN=C(CS2)c3ccc(cc3)F)C
Canonical_SMILES	O=C([C@@H](NS(=O)(=O)c1ccccc1)C)NC1=NN=C(CS1)c1ccc(cc1)F
InChI	1/C18H17FN4O3S2/c1-12(23-28(25,26)15-5-3-2-4-6-15)17(24)20-18-22-21-16(11-27-18)13-7-9-14(19)10-8-13/h2-10,12,23H,11H2,1H3,(H,20,22,24)/f/h20H
InChI_3D	1S/C18H17FN4O3S2/c1-12(23-28(25,26)15-5-3-2-4-6-15)17(24)20-18-22-21-16(11-27-18)13-7-9-14(19)10-8-13/h2-10,12,23H,11H2,1H3,(H,20,22,24)/t12-/m0/s1
AuxInfo	1/1/N:17,1,2,3,8,9,4,5,6,7,16,18,10,11,12,13,15,14,26,21,19,20,22,23,24,25,27,28/E:(3,4)(5,6)(7,8)(9,10)(25,26)/F:m/E:m/CRV:28.6/rA:45cCCCCCCCCCCCCCCCCCCNNNNOOOFSSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;;s13;;s15s17;d13;d14s19;s14s15;s18;d15;;;s11;s14s16;s12s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s17;s18;s21;s22;/rC:7.9808,2.1208,0;7.4807,1.2547,0;7.4858,2.9897,0;-.8609,-1.5013,0;-1.7306,0,0;-1.7307,-2.0051,0;-2.6004,-.5038,0;6.4755,1.2577,0;6.4806,2.9927,0;-.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;-3.4702,-2.0102,0;.8675,1.5129,0;4.9704,2.1296,0;8.4808,2.1193,0;7.7301,.8213,0;7.7377,3.4216,0;-.4272,-1.75,0;-1.7306,.5,0;-1.7285,-2.5051,0;-3.0331,-.2532,0;6.2255,.8247,0;6.2332,3.4272,0;-.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	CHEMBL109579_p0;CHEMBL322795_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109579_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109579_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109579_p0.sdf