CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196671 (2539486)

Formula C₂₁H₁₈FN₃O₆S₂

MW 491.51

InChIKey UHFIIMFBTUVAFS-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 5.4443

PSA 167.29

MR 119.889

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.06748

PM7_Total_Energy_ev -5971.79529

PM7_Electronic_Energy_ev -48271.21386

PM7_Dipole_Debye 7.84227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -1.401

PM7_COSMO_Area_square_ang 446.22

PM7_COSMO_Volue_cubic_ang 524.51

PM7_Electron_Affinity_ev 1.401

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -5.3365

PM7_Electronigativity_ev 5.3365

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 3.618121236183458

OPENEYE_Name ethyl ~{N}-[2-[[4-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]thiophene-3-carbonyl]carbamate

SMILES c1cc(cc(c1)F)NS(=O)(=O)c2ccc(cc2)C(=O)Nc3c(ccs3)C(=O)NC(=O)OCC

Canonical_SMILES CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)Nc1cccc(c1)F

InChI 1/C21H18FN3O6S2/c1-2-31-21(28)24-19(27)17-10-11-32-20(17)23-18(26)13-6-8-16(9-7-13)33(29,30)25-15-5-3-4-14(22)12-15/h3-12,25H,2H2,1H3,(H,23,26)(H,24,27,28)/f/h23-24H

InChI_3D 1S/C21H18FN3O6S2/c1-2-31-21(28)24-19(27)17-10-11-32-20(17)23-18(26)13-6-8-16(9-7-13)33(29,30)25-15-5-3-4-14(22)12-15/h3-12,25H,2H2,1H3,(H,23,26)(H,24,27,28)

AuxInfo 1/1/N:20,21,1,5,4,2,3,6,7,8,10,9,11,14,13,15,12,17,18,16,19,31,23,24,22,25,26,27,28,29,30,32,33/E:(6,7)(8,9)(29,30)/F:m/E:m/CRV:33.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFSSHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;d8;s2d3;s8;s4d9;d5s9;s6d7;d12;s11;s12;;;s20;s13;s16s17;s18s19;d17;d18;d19;;;s19s21;s14;s10s16;s15s22d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s23;s24;/rC:10.2374,2.2455,0;3.632,3.5235,0;4.1658,1.8727,0;9.4922,2.9125,0;10.0284,1.2623,0;4.5884,3.8328,0;5.1223,2.182,0;;8.3313,1.6229,0;-.3065,.9518,0;3.4256,2.545,0;1.0015,0,0;8.5403,2.6062,0;9.0743,.946,0;5.3384,3.1636,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.9355,-4.0486,0;3.3487,-3.2389,0;7.2414,3.779,0;2.2648,1.2595,0;1.1805,-1.7228,0;1.7319,2.9075,0;2.583,-.7064,0;1.3594,-3.4456,0;5.9822,4.4228,0;6.5976,2.5198,0;2.7619,-2.4292,0;8.8665,-.0322,0;.5008,1.5426,0;6.2899,3.4713,0;10.7127,2.4007,0;3.2604,3.8581,0;4.0605,1.3839,0;9.5962,3.4015,0;10.401,.9288,0;4.6916,4.322,0;5.4924,1.8458,0;-.2944,-.4041,0;7.8554,1.4698,0;-.7821,1.1061,0;4.3404,-3.7552,0;3.5307,-4.342,0;4.2289,-4.4535,0;2.9439,-3.5323,0;3.7536,-2.9455,0;7.3461,4.2679,0;2.6359,.9244,0;.6831,-1.7744,0;

Duplicates CHEMBL5196671

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196671.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196671.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196671.sdf

Formula	C₂₁H₁₈FN₃O₆S₂
MW	491.51
InChIKey	UHFIIMFBTUVAFS-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	5.4443
PSA	167.29
MR	119.889
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.06748
PM7_Total_Energy_ev	-5971.79529
PM7_Electronic_Energy_ev	-48271.21386
PM7_Dipole_Debye	7.84227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-1.401
PM7_COSMO_Area_square_ang	446.22
PM7_COSMO_Volue_cubic_ang	524.51
PM7_Electron_Affinity_ev	1.401
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-5.3365
PM7_Electronigativity_ev	5.3365
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	3.618121236183458
OPENEYE_Name	ethyl ~{N}-[2-[[4-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]thiophene-3-carbonyl]carbamate
SMILES	c1cc(cc(c1)F)NS(=O)(=O)c2ccc(cc2)C(=O)Nc3c(ccs3)C(=O)NC(=O)OCC
Canonical_SMILES	CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)Nc1cccc(c1)F
InChI	1/C21H18FN3O6S2/c1-2-31-21(28)24-19(27)17-10-11-32-20(17)23-18(26)13-6-8-16(9-7-13)33(29,30)25-15-5-3-4-14(22)12-15/h3-12,25H,2H2,1H3,(H,23,26)(H,24,27,28)/f/h23-24H
InChI_3D	1S/C21H18FN3O6S2/c1-2-31-21(28)24-19(27)17-10-11-32-20(17)23-18(26)13-6-8-16(9-7-13)33(29,30)25-15-5-3-4-14(22)12-15/h3-12,25H,2H2,1H3,(H,23,26)(H,24,27,28)
AuxInfo	1/1/N:20,21,1,5,4,2,3,6,7,8,10,9,11,14,13,15,12,17,18,16,19,31,23,24,22,25,26,27,28,29,30,32,33/E:(6,7)(8,9)(29,30)/F:m/E:m/CRV:33.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFSSHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;d8;s2d3;s8;s4d9;d5s9;s6d7;d12;s11;s12;;;s20;s13;s16s17;s18s19;d17;d18;d19;;;s19s21;s14;s10s16;s15s22d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s23;s24;/rC:10.2374,2.2455,0;3.632,3.5235,0;4.1658,1.8727,0;9.4922,2.9125,0;10.0284,1.2623,0;4.5884,3.8328,0;5.1223,2.182,0;;8.3313,1.6229,0;-.3065,.9518,0;3.4256,2.545,0;1.0015,0,0;8.5403,2.6062,0;9.0743,.946,0;5.3384,3.1636,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.9355,-4.0486,0;3.3487,-3.2389,0;7.2414,3.779,0;2.2648,1.2595,0;1.1805,-1.7228,0;1.7319,2.9075,0;2.583,-.7064,0;1.3594,-3.4456,0;5.9822,4.4228,0;6.5976,2.5198,0;2.7619,-2.4292,0;8.8665,-.0322,0;.5008,1.5426,0;6.2899,3.4713,0;10.7127,2.4007,0;3.2604,3.8581,0;4.0605,1.3839,0;9.5962,3.4015,0;10.401,.9288,0;4.6916,4.322,0;5.4924,1.8458,0;-.2944,-.4041,0;7.8554,1.4698,0;-.7821,1.1061,0;4.3404,-3.7552,0;3.5307,-4.342,0;4.2289,-4.4535,0;2.9439,-3.5323,0;3.7536,-2.9455,0;7.3461,4.2679,0;2.6359,.9244,0;.6831,-1.7744,0;
Duplicates	CHEMBL5196671
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196671.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196671.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196671.sdf