CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109770_p0 (10523)

Formula C₁₉H₁₇F₃N₄O₃S₂

MW 470.49

InChIKey MYFWCGILTGDUAM-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

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 6.88

logP 3.7293

PSA 133.67

MR 118.362

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.53171

PM7_Total_Energy_ev -5943.24407

PM7_Electronic_Energy_ev -45153.26833

PM7_Dipole_Debye 6.1081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.826

PM7_LUMO_Energy_ev -1.821

PM7_COSMO_Area_square_ang 405.38

PM7_COSMO_Volue_cubic_ang 500.1

PM7_Electron_Affinity_ev 1.821

PM7_Ionization_Energy_ev 9.826

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -5.8235

PM7_Electronigativity_ev 5.8235

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 4.236496221111805

OPENEYE_Name (2~{S})-2-(benzenesulfonamido)-~{N}-[5-[4-(trifluoromethyl)phenyl]-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(F)(F)F)C

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

InChI 1/C19H17F3N4O3S2/c1-12(26-31(28,29)15-5-3-2-4-6-15)17(27)23-18-25-24-16(11-30-18)13-7-9-14(10-8-13)19(20,21)22/h2-10,12,26H,11H2,1H3,(H,23,25,27)/f/h23H

InChI_3D 1S/C19H17F3N4O3S2/c1-12(26-31(28,29)15-5-3-2-4-6-15)17(27)23-18-25-24-16(11-30-18)13-7-9-14(10-8-13)19(20,21)22/h2-10,12,26H,11H2,1H3,(H,23,25,27)/t12-/m0/s1

AuxInfo 1/1/N:17,1,2,3,8,9,4,5,6,7,16,18,10,11,12,13,15,14,19,27,28,29,22,20,21,23,24,25,26,30,31/E:(3,4)(5,6)(7,8)(9,10)(20,21,22)(28,29)/F:m/E:m/CRV:31.6/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;;s13;;s15s17;s11;d13;d14s20;s14s15;s18;d15;;;s19;s19;s19;s14s16;s12s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s17;s18;s22;s23;/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;-3.4702,-2.0102,0;.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;-2.9689,-2.8755,0;-3.9715,-1.1449,0;-4.3355,-2.5115,0;.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 CHEMBL109770_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109770_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109770_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109770_p0.sdf

Formula	C₁₉H₁₇F₃N₄O₃S₂
MW	470.49
InChIKey	MYFWCGILTGDUAM-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
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	6.88
logP	3.7293
PSA	133.67
MR	118.362
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.53171
PM7_Total_Energy_ev	-5943.24407
PM7_Electronic_Energy_ev	-45153.26833
PM7_Dipole_Debye	6.1081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.826
PM7_LUMO_Energy_ev	-1.821
PM7_COSMO_Area_square_ang	405.38
PM7_COSMO_Volue_cubic_ang	500.1
PM7_Electron_Affinity_ev	1.821
PM7_Ionization_Energy_ev	9.826
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-5.8235
PM7_Electronigativity_ev	5.8235
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	4.236496221111805
OPENEYE_Name	(2~{S})-2-(benzenesulfonamido)-~{N}-[5-[4-(trifluoromethyl)phenyl]-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(F)(F)F)C
Canonical_SMILES	C[C@@H](C(=O)NC1=NN=C(CS1)c1ccc(cc1)C(F)(F)F)NS(=O)(=O)c1ccccc1
InChI	1/C19H17F3N4O3S2/c1-12(26-31(28,29)15-5-3-2-4-6-15)17(27)23-18-25-24-16(11-30-18)13-7-9-14(10-8-13)19(20,21)22/h2-10,12,26H,11H2,1H3,(H,23,25,27)/f/h23H
InChI_3D	1S/C19H17F3N4O3S2/c1-12(26-31(28,29)15-5-3-2-4-6-15)17(27)23-18-25-24-16(11-30-18)13-7-9-14(10-8-13)19(20,21)22/h2-10,12,26H,11H2,1H3,(H,23,25,27)/t12-/m0/s1
AuxInfo	1/1/N:17,1,2,3,8,9,4,5,6,7,16,18,10,11,12,13,15,14,19,27,28,29,22,20,21,23,24,25,26,30,31/E:(3,4)(5,6)(7,8)(9,10)(20,21,22)(28,29)/F:m/E:m/CRV:31.6/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;;s13;;s15s17;s11;d13;d14s20;s14s15;s18;d15;;;s19;s19;s19;s14s16;s12s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s17;s18;s22;s23;/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;-3.4702,-2.0102,0;.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;-2.9689,-2.8755,0;-3.9715,-1.1449,0;-4.3355,-2.5115,0;.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	CHEMBL109770_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109770_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109770_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109770_p0.sdf