CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198262 (2541180)

Formula C₂₂H₁₈F₃N₃O₇S₂

MW 557.52

InChIKey DHYOJYNITVPYLU-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.12

logP 6.2038

PSA 176.52

MR 126.614

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.82711

PM7_Total_Energy_ev -7321.75302

PM7_Electronic_Energy_ev -62420.0974

PM7_Dipole_Debye 8.54952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -1.385

PM7_COSMO_Area_square_ang 459.52

PM7_COSMO_Volue_cubic_ang 583.85

PM7_Electron_Affinity_ev 1.385

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -5.287

PM7_Electronigativity_ev 5.287

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 3.5818002306509484

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

SMILES c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OCC)S(=O)(=O)Nc3ccc(cc3)OC(F)(F)F

Canonical_SMILES CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)OC(F)(F)F

InChI 1/C22H18F3N3O7S2/c1-2-34-21(31)27-19(30)17-11-12-36-20(17)26-18(29)13-3-9-16(10-4-13)37(32,33)28-14-5-7-15(8-6-14)35-22(23,24)25/h3-12,28H,2H2,1H3,(H,26,29)(H,27,30,31)/f/h26-27H

InChI_3D 1S/C22H18F3N3O7S2/c1-2-34-21(31)27-19(30)17-11-12-36-20(17)26-18(29)13-3-9-16(10-4-13)37(32,33)28-14-5-7-15(8-6-14)35-22(23,24)25/h3-12,28H,2H2,1H3,(H,26,29)(H,27,30,31)

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,11,13,14,15,12,17,18,16,19,22,33,34,35,24,25,23,26,27,28,29,30,32,31,36,37/E:(3,4)(5,6)(7,8)(9,10)(23,24,25)(32,33)/F:m/E:m/CRV:37.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFFSSHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;d9;s1d2;s9;s3d4;s5d6;s7d8;d12;s11;s12;;;s20;;s13;s16s17;s18s19;d17;d18;d19;;;s14s22;s19s21;s22;s22;s22;s10s16;s15s23d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s23;s24;s25;/rC:3.632,3.5235,0;4.1658,1.8727,0;9.4909,2.9166,0;8.3281,1.6289,0;10.237,2.243,0;9.0742,.9552,0;4.5884,3.8328,0;5.1223,2.182,0;;-.3065,.9518,0;3.4256,2.545,0;1.0015,0,0;8.5403,2.6062,0;10.0324,1.2588,0;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;12.2828,.3937,0;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;11.3313,.086,0;2.7619,-2.4292,0;11.9751,1.3452,0;12.5904,-.5578,0;13.2342,.7014,0;.5008,1.5426,0;6.2899,3.4713,0;3.2604,3.8581,0;4.0605,1.3839,0;9.5948,3.4057,0;7.8522,1.4757,0;10.7122,2.3982,0;8.9681,.4666,0;4.6916,4.322,0;5.4924,1.8458,0;-.2944,-.4041,0;-.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 CHEMBL5198262

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198262.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198262.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198262.sdf

Formula	C₂₂H₁₈F₃N₃O₇S₂
MW	557.52
InChIKey	DHYOJYNITVPYLU-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.12
logP	6.2038
PSA	176.52
MR	126.614
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.82711
PM7_Total_Energy_ev	-7321.75302
PM7_Electronic_Energy_ev	-62420.0974
PM7_Dipole_Debye	8.54952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-1.385
PM7_COSMO_Area_square_ang	459.52
PM7_COSMO_Volue_cubic_ang	583.85
PM7_Electron_Affinity_ev	1.385
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-5.287
PM7_Electronigativity_ev	5.287
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	3.5818002306509484
OPENEYE_Name	ethyl ~{N}-[2-[[4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]benzoyl]amino]thiophene-3-carbonyl]carbamate
SMILES	c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OCC)S(=O)(=O)Nc3ccc(cc3)OC(F)(F)F
Canonical_SMILES	CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)OC(F)(F)F
InChI	1/C22H18F3N3O7S2/c1-2-34-21(31)27-19(30)17-11-12-36-20(17)26-18(29)13-3-9-16(10-4-13)37(32,33)28-14-5-7-15(8-6-14)35-22(23,24)25/h3-12,28H,2H2,1H3,(H,26,29)(H,27,30,31)/f/h26-27H
InChI_3D	1S/C22H18F3N3O7S2/c1-2-34-21(31)27-19(30)17-11-12-36-20(17)26-18(29)13-3-9-16(10-4-13)37(32,33)28-14-5-7-15(8-6-14)35-22(23,24)25/h3-12,28H,2H2,1H3,(H,26,29)(H,27,30,31)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,11,13,14,15,12,17,18,16,19,22,33,34,35,24,25,23,26,27,28,29,30,32,31,36,37/E:(3,4)(5,6)(7,8)(9,10)(23,24,25)(32,33)/F:m/E:m/CRV:37.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFFSSHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;d9;s1d2;s9;s3d4;s5d6;s7d8;d12;s11;s12;;;s20;;s13;s16s17;s18s19;d17;d18;d19;;;s14s22;s19s21;s22;s22;s22;s10s16;s15s23d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s23;s24;s25;/rC:3.632,3.5235,0;4.1658,1.8727,0;9.4909,2.9166,0;8.3281,1.6289,0;10.237,2.243,0;9.0742,.9552,0;4.5884,3.8328,0;5.1223,2.182,0;;-.3065,.9518,0;3.4256,2.545,0;1.0015,0,0;8.5403,2.6062,0;10.0324,1.2588,0;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;12.2828,.3937,0;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;11.3313,.086,0;2.7619,-2.4292,0;11.9751,1.3452,0;12.5904,-.5578,0;13.2342,.7014,0;.5008,1.5426,0;6.2899,3.4713,0;3.2604,3.8581,0;4.0605,1.3839,0;9.5948,3.4057,0;7.8522,1.4757,0;10.7122,2.3982,0;8.9681,.4666,0;4.6916,4.322,0;5.4924,1.8458,0;-.2944,-.4041,0;-.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	CHEMBL5198262
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198262.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198262.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198262.sdf