CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185357 (2527138)

Formula C₂₃H₁₃F₃N₆O₃S

MW 510.45

InChIKey KUOCXVCZHCVLKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.05

logP 3.7261

PSA 136.24

MR 123.742

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.67022

PM7_Total_Energy_ev -6573.56521

PM7_Electronic_Energy_ev -51228.88735

PM7_Dipole_Debye 8.14701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -1.752

PM7_COSMO_Area_square_ang 453.54

PM7_COSMO_Volue_cubic_ang 536.96

PM7_Electron_Affinity_ev 1.752

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -5.4075

PM7_Electronigativity_ev 5.4075

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 3.999597353303242

OPENEYE_Name 2-[3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl]isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)n3c(nnc3SCC(=O)c4ccc(cc4)C(F)(F)F)c5cnccn5

Canonical_SMILES O=C(c1ccc(cc1)C(F)(F)F)CSc1nnc(n1N1C(=O)c2c(C1=O)cccc2)c1cnccn1

InChI 1/C23H13F3N6O3S/c24-23(25,26)14-7-5-13(6-8-14)18(33)12-36-22-30-29-19(17-11-27-9-10-28-17)31(22)32-20(34)15-3-1-2-4-16(15)21(32)35/h1-11H,12H2

InChI_3D 1S/C23H13F3N6O3S/c24-23(25,26)14-7-5-13(6-8-14)18(33)12-36-22-30-29-19(17-11-27-9-10-28-17)31(22)32-20(34)15-3-1-2-4-16(15)21(32)35/h1-11H,12H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,22,14,15,12,13,16,21,17,19,20,18,23,33,34,35,24,25,26,27,28,29,32,30,31,36/E:(1,2)(3,4)(5,6)(7,8)(15,16)(20,21)(24,25,26)(34,35)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFSHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;d3;d4s12;s5d6;s7d8;s11;s16;;s12;s13;s14;s21;s15;s9d11;s10d16;d17;d18s26;s17s18;s19s20s28;d19;d20;d21;s23;s23;s23;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.0087,4.4368,0;5.3596,3.8977,0;6.6964,5.3923,0;5.0473,4.8532,0;4.7059,-4.1736,0;4.0311,-3.4288,0;5.9915,-3.0089,0;1.736,0,0;1.736,-1.0071,0;6.3387,3.6944,0;5.7141,5.6053,0;5.3167,-2.264,0;5.6256,-1.3129,0;5.6246,.3047,0;2.6938,.311,0;2.6938,-1.3184,0;6.6495,2.7439,0;5.9817,1.9996,0;5.4034,6.5558,0;5.6828,-3.96,0;4.3332,-2.4703,0;6.5784,-1.0044,0;6.5775,.0002,0;5.0358,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.628,2.5377,0;6.3539,6.8665,0;4.4529,6.2451,0;5.0927,7.5063,0;5.3138,1.2552,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.4978,4.333,0;5.0262,3.5251,0;7.0314,5.7635,0;4.5577,4.9548,0;4.5535,-4.6499,0;3.5426,-3.5356,0;6.4804,-2.9041,0;5.6095,2.3335,0;6.3538,1.6657,0;

Duplicates CHEMBL5185357

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185357.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185357.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185357.sdf

Formula	C₂₃H₁₃F₃N₆O₃S
MW	510.45
InChIKey	KUOCXVCZHCVLKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.05
logP	3.7261
PSA	136.24
MR	123.742
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.67022
PM7_Total_Energy_ev	-6573.56521
PM7_Electronic_Energy_ev	-51228.88735
PM7_Dipole_Debye	8.14701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-1.752
PM7_COSMO_Area_square_ang	453.54
PM7_COSMO_Volue_cubic_ang	536.96
PM7_Electron_Affinity_ev	1.752
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-5.4075
PM7_Electronigativity_ev	5.4075
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	3.999597353303242
OPENEYE_Name	2-[3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)n3c(nnc3SCC(=O)c4ccc(cc4)C(F)(F)F)c5cnccn5
Canonical_SMILES	O=C(c1ccc(cc1)C(F)(F)F)CSc1nnc(n1N1C(=O)c2c(C1=O)cccc2)c1cnccn1
InChI	1/C23H13F3N6O3S/c24-23(25,26)14-7-5-13(6-8-14)18(33)12-36-22-30-29-19(17-11-27-9-10-28-17)31(22)32-20(34)15-3-1-2-4-16(15)21(32)35/h1-11H,12H2
InChI_3D	1S/C23H13F3N6O3S/c24-23(25,26)14-7-5-13(6-8-14)18(33)12-36-22-30-29-19(17-11-27-9-10-28-17)31(22)32-20(34)15-3-1-2-4-16(15)21(32)35/h1-11H,12H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,22,14,15,12,13,16,21,17,19,20,18,23,33,34,35,24,25,26,27,28,29,32,30,31,36/E:(1,2)(3,4)(5,6)(7,8)(15,16)(20,21)(24,25,26)(34,35)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFSHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;d3;d4s12;s5d6;s7d8;s11;s16;;s12;s13;s14;s21;s15;s9d11;s10d16;d17;d18s26;s17s18;s19s20s28;d19;d20;d21;s23;s23;s23;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.0087,4.4368,0;5.3596,3.8977,0;6.6964,5.3923,0;5.0473,4.8532,0;4.7059,-4.1736,0;4.0311,-3.4288,0;5.9915,-3.0089,0;1.736,0,0;1.736,-1.0071,0;6.3387,3.6944,0;5.7141,5.6053,0;5.3167,-2.264,0;5.6256,-1.3129,0;5.6246,.3047,0;2.6938,.311,0;2.6938,-1.3184,0;6.6495,2.7439,0;5.9817,1.9996,0;5.4034,6.5558,0;5.6828,-3.96,0;4.3332,-2.4703,0;6.5784,-1.0044,0;6.5775,.0002,0;5.0358,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.628,2.5377,0;6.3539,6.8665,0;4.4529,6.2451,0;5.0927,7.5063,0;5.3138,1.2552,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.4978,4.333,0;5.0262,3.5251,0;7.0314,5.7635,0;4.5577,4.9548,0;4.5535,-4.6499,0;3.5426,-3.5356,0;6.4804,-2.9041,0;5.6095,2.3335,0;6.3538,1.6657,0;
Duplicates	CHEMBL5185357
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185357.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185357.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185357.sdf