CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191020 (2533291)

Formula C₂₂H₂₁N₃O₆S₂

MW 487.54

InChIKey PSKAIDIEOFTYLQ-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 56

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 4.02

logP 5.6136

PSA 167.29

MR 124.897

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.26692

PM7_Total_Energy_ev -5669.72047

PM7_Electronic_Energy_ev -48742.25208

PM7_Dipole_Debye 10.17464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev -1.333

PM7_COSMO_Area_square_ang 443.23

PM7_COSMO_Volue_cubic_ang 545.06

PM7_Electron_Affinity_ev 1.333

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -5.153

PM7_Electronigativity_ev 5.153

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 3.4755770942408377

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

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

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

InChI 1/C22H21N3O6S2/c1-3-31-22(28)24-20(27)18-12-13-32-21(18)23-19(26)15-6-10-17(11-7-15)33(29,30)25-16-8-4-14(2)5-9-16/h4-13,25H,3H2,1-2H3,(H,23,26)(H,24,27,28)/f/h23-24H

InChI_3D 1S/C22H21N3O6S2/c1-3-31-22(28)24-20(27)18-12-13-32-21(18)23-19(26)15-6-10-17(11-7-15)33(29,30)25-16-8-4-14(2)5-9-16/h4-13,25H,3H2,1-2H3,(H,23,26)(H,24,27,28)

AuxInfo 1/1/N:21,20,22,3,4,1,2,5,6,7,8,9,10,13,11,14,15,12,17,18,16,19,24,25,23,26,27,28,29,30,31,32,33/E:(4,5)(6,7)(8,9)(10,11)(29,30)/F:m/E:m/CRV:33.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;d9;s1d2;s9;s3d4;s5d6;s7d8;d12;s11;s12;;s13;;s21;s14;s16s17;s18s19;d17;d18;d19;;;s19s22;s10s16;s15s23d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;/rC:3.632,3.5235,0;4.1658,1.8727,0;9.0818,.9484,0;10.2445,2.2361,0;8.3357,1.622,0;9.4985,2.9098,0;4.5884,3.8328,0;5.1223,2.182,0;;-.3065,.9518,0;3.4256,2.545,0;1.0015,0,0;10.0324,1.2588,0;8.5403,2.6062,0;5.3384,3.1636,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;1.7673,-2.5325,0;10.7746,.5887,0;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;.5008,1.5426,0;6.2899,3.4713,0;3.2604,3.8581,0;4.0605,1.3839,0;8.9779,.4593,0;10.7205,2.3893,0;7.8604,1.4668,0;9.6045,3.3984,0;4.6916,4.322,0;5.4924,1.8458,0;-.2944,-.4041,0;-.7821,1.1061,0;11.1097,.9598,0;10.4395,.2176,0;11.1457,.2536,0;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 CHEMBL5191020

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191020.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191020.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191020.sdf

Formula	C₂₂H₂₁N₃O₆S₂
MW	487.54
InChIKey	PSKAIDIEOFTYLQ-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	56
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	4.02
logP	5.6136
PSA	167.29
MR	124.897
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.26692
PM7_Total_Energy_ev	-5669.72047
PM7_Electronic_Energy_ev	-48742.25208
PM7_Dipole_Debye	10.17464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	-1.333
PM7_COSMO_Area_square_ang	443.23
PM7_COSMO_Volue_cubic_ang	545.06
PM7_Electron_Affinity_ev	1.333
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-5.153
PM7_Electronigativity_ev	5.153
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	3.4755770942408377
OPENEYE_Name	ethyl ~{N}-[2-[[4-(p-tolylsulfamoyl)benzoyl]amino]thiophene-3-carbonyl]carbamate
SMILES	c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OCC)S(=O)(=O)Nc3ccc(cc3)C
Canonical_SMILES	CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C
InChI	1/C22H21N3O6S2/c1-3-31-22(28)24-20(27)18-12-13-32-21(18)23-19(26)15-6-10-17(11-7-15)33(29,30)25-16-8-4-14(2)5-9-16/h4-13,25H,3H2,1-2H3,(H,23,26)(H,24,27,28)/f/h23-24H
InChI_3D	1S/C22H21N3O6S2/c1-3-31-22(28)24-20(27)18-12-13-32-21(18)23-19(26)15-6-10-17(11-7-15)33(29,30)25-16-8-4-14(2)5-9-16/h4-13,25H,3H2,1-2H3,(H,23,26)(H,24,27,28)
AuxInfo	1/1/N:21,20,22,3,4,1,2,5,6,7,8,9,10,13,11,14,15,12,17,18,16,19,24,25,23,26,27,28,29,30,31,32,33/E:(4,5)(6,7)(8,9)(10,11)(29,30)/F:m/E:m/CRV:33.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;d9;s1d2;s9;s3d4;s5d6;s7d8;d12;s11;s12;;s13;;s21;s14;s16s17;s18s19;d17;d18;d19;;;s19s22;s10s16;s15s23d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;/rC:3.632,3.5235,0;4.1658,1.8727,0;9.0818,.9484,0;10.2445,2.2361,0;8.3357,1.622,0;9.4985,2.9098,0;4.5884,3.8328,0;5.1223,2.182,0;;-.3065,.9518,0;3.4256,2.545,0;1.0015,0,0;10.0324,1.2588,0;8.5403,2.6062,0;5.3384,3.1636,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;1.7673,-2.5325,0;10.7746,.5887,0;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;.5008,1.5426,0;6.2899,3.4713,0;3.2604,3.8581,0;4.0605,1.3839,0;8.9779,.4593,0;10.7205,2.3893,0;7.8604,1.4668,0;9.6045,3.3984,0;4.6916,4.322,0;5.4924,1.8458,0;-.2944,-.4041,0;-.7821,1.1061,0;11.1097,.9598,0;10.4395,.2176,0;11.1457,.2536,0;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	CHEMBL5191020
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191020.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191020.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191020.sdf