CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111518 (12553)

Formula C₁₇H₁₂F₃N₃O₄S

MW 411.36

InChIKey LTXBVACIOQGZGS-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 4.7153

PSA 104.82

MR 91.0594

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.85971

PM7_Total_Energy_ev -5561.51082

PM7_Electronic_Energy_ev -38564.20184

PM7_Dipole_Debye 6.55493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.426

PM7_LUMO_Energy_ev -1.409

PM7_COSMO_Area_square_ang 368.54

PM7_COSMO_Volue_cubic_ang 412.09

PM7_Electron_Affinity_ev 1.409

PM7_Ionization_Energy_ev 9.426

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -5.4175

PM7_Electronigativity_ev 5.4175

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 3.660883902956218

OPENEYE_Name 4-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

SMILES c1cc2c(cc1c3cc(nn3c4ccc(cc4)S(=O)(=O)N)C(F)(F)F)OCO2

Canonical_SMILES FC(c1nn(c(c1)c1ccc2c(c1)OCO2)c1ccc(cc1)S(=O)(=O)N)(F)F

InChI 1/C17H12F3N3O4S/c18-17(19,20)16-8-13(10-1-6-14-15(7-10)27-9-26-14)23(22-16)11-2-4-12(5-3-11)28(21,24)25/h1-8H,9H2,(H2,21,24,25)/f/h21H2

InChI_3D 1S/C17H12F3N3O4S/c18-17(19,20)16-8-13(10-1-6-14-15(7-10)27-9-26-14)23(22-16)11-2-4-12(5-3-11)28(21,24)25/h1-8H,9H2,(H2,21,24,25)

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,16,9,10,13,14,11,12,15,17,25,26,27,20,18,19,21,22,23,24,28/E:(2,3)(4,5)(18,19,20)(24,25)/F:m/E:m/CRV:28.6/rA:40nCCCCCCCCCCCCCCCCCNNNOOOOFFFSHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;s2d3;s4;s7d11;s5d6;d8s9;s8;;s15;d15;s10s14s18;;;;s11s16;s12s16;s17;s17;s17;s13s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s20;s20;/rC:3.029,-1.3145,0;2.4712,2.238,0;3.0051,.5871,0;3.6227,-2.1262,0;3.4277,2.5473,0;3.9615,.8964,0;1.6216,-2.3313,0;;2.0284,-1.417,0;2.2648,1.2595,0;3.2059,-3.0415,0;2.2041,-3.1441,0;4.1777,1.8781,0;1.0015,0,0;-.3065,.9518,0;2.8629,-4.6345,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;6.0806,2.4934,0;5.4368,1.2342,0;4.8215,3.1372,0;3.6129,-3.9626,0;1.992,-4.1287,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;5.1291,2.1857,0;3.2322,-.8577,0;2.0996,2.5725,0;2.8997,.0984,0;4.1201,-2.0752,0;3.5309,3.0365,0;4.3316,.5602,0;1.1242,-2.3819,0;-.2944,-.4041,0;3.2337,-4.97,0;2.568,-5.0383,0;6.1853,2.9823,0;6.4517,2.1583,0;

Duplicates CHEMBL111518

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111518.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111518.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111518.sdf

Formula	C₁₇H₁₂F₃N₃O₄S
MW	411.36
InChIKey	LTXBVACIOQGZGS-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	4.7153
PSA	104.82
MR	91.0594
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.85971
PM7_Total_Energy_ev	-5561.51082
PM7_Electronic_Energy_ev	-38564.20184
PM7_Dipole_Debye	6.55493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.426
PM7_LUMO_Energy_ev	-1.409
PM7_COSMO_Area_square_ang	368.54
PM7_COSMO_Volue_cubic_ang	412.09
PM7_Electron_Affinity_ev	1.409
PM7_Ionization_Energy_ev	9.426
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-5.4175
PM7_Electronigativity_ev	5.4175
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	3.660883902956218
OPENEYE_Name	4-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILES	c1cc2c(cc1c3cc(nn3c4ccc(cc4)S(=O)(=O)N)C(F)(F)F)OCO2
Canonical_SMILES	FC(c1nn(c(c1)c1ccc2c(c1)OCO2)c1ccc(cc1)S(=O)(=O)N)(F)F
InChI	1/C17H12F3N3O4S/c18-17(19,20)16-8-13(10-1-6-14-15(7-10)27-9-26-14)23(22-16)11-2-4-12(5-3-11)28(21,24)25/h1-8H,9H2,(H2,21,24,25)/f/h21H2
InChI_3D	1S/C17H12F3N3O4S/c18-17(19,20)16-8-13(10-1-6-14-15(7-10)27-9-26-14)23(22-16)11-2-4-12(5-3-11)28(21,24)25/h1-8H,9H2,(H2,21,24,25)
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,16,9,10,13,14,11,12,15,17,25,26,27,20,18,19,21,22,23,24,28/E:(2,3)(4,5)(18,19,20)(24,25)/F:m/E:m/CRV:28.6/rA:40nCCCCCCCCCCCCCCCCCNNNOOOOFFFSHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;s2d3;s4;s7d11;s5d6;d8s9;s8;;s15;d15;s10s14s18;;;;s11s16;s12s16;s17;s17;s17;s13s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s20;s20;/rC:3.029,-1.3145,0;2.4712,2.238,0;3.0051,.5871,0;3.6227,-2.1262,0;3.4277,2.5473,0;3.9615,.8964,0;1.6216,-2.3313,0;;2.0284,-1.417,0;2.2648,1.2595,0;3.2059,-3.0415,0;2.2041,-3.1441,0;4.1777,1.8781,0;1.0015,0,0;-.3065,.9518,0;2.8629,-4.6345,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;6.0806,2.4934,0;5.4368,1.2342,0;4.8215,3.1372,0;3.6129,-3.9626,0;1.992,-4.1287,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;5.1291,2.1857,0;3.2322,-.8577,0;2.0996,2.5725,0;2.8997,.0984,0;4.1201,-2.0752,0;3.5309,3.0365,0;4.3316,.5602,0;1.1242,-2.3819,0;-.2944,-.4041,0;3.2337,-4.97,0;2.568,-5.0383,0;6.1853,2.9823,0;6.4517,2.1583,0;
Duplicates	CHEMBL111518
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111518.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111518.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111518.sdf