CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190355 (2532562)

Formula C₂₁H₁₉N₃O₆S₂

MW 473.52

InChIKey KYNKGUXDWKJUDN-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

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 3.72

logP 5.3052

PSA 167.29

MR 119.931

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.95437

PM7_Total_Energy_ev -5519.57289

PM7_Electronic_Energy_ev -45272.5238

PM7_Dipole_Debye 9.18725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -1.359

PM7_COSMO_Area_square_ang 440.72

PM7_COSMO_Volue_cubic_ang 518.79

PM7_Electron_Affinity_ev 1.359

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -5.317

PM7_Electronigativity_ev 5.317

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 3.5713098787266295

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

SMILES c1ccc(cc1)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)Nc1ccccc1

InChI 1/C21H19N3O6S2/c1-2-30-21(27)23-19(26)17-12-13-31-20(17)22-18(25)14-8-10-16(11-9-14)32(28,29)24-15-6-4-3-5-7-15/h3-13,24H,2H2,1H3,(H,22,25)(H,23,26,27)/f/h22-23H

InChI_3D 1S/C21H19N3O6S2/c1-2-30-21(27)23-19(26)17-12-13-31-20(17)22-18(25)14-8-10-16(11-9-14)32(28,29)24-15-6-4-3-5-7-15/h3-13,24H,2H2,1H3,(H,22,25)(H,23,26,27)

AuxInfo 1/1/N:20,21,1,2,3,6,7,4,5,8,9,10,11,12,14,15,13,17,18,16,19,23,24,22,25,26,27,28,29,30,31,32/E:(4,5)(6,7)(8,9)(10,11)(28,29)/F:m/E:m/CRV:32.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;s4d5;s10;d6s7;s8d9;d13;s12;s13;;;s20;s14;s16s17;s18s19;d17;d18;d19;;;s19s21;s11s16;s15s22d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s23;s24;/rC:10.0324,1.2588,0;9.0818,.9484,0;10.2445,2.2361,0;3.632,3.5235,0;4.1658,1.8727,0;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;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;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;10.4035,.9238,0;8.9779,.4593,0;10.7205,2.3893,0;3.2604,3.8581,0;4.0605,1.3839,0;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;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 CHEMBL5190355

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190355.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190355.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190355.sdf

Formula	C₂₁H₁₉N₃O₆S₂
MW	473.52
InChIKey	KYNKGUXDWKJUDN-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
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	3.72
logP	5.3052
PSA	167.29
MR	119.931
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.95437
PM7_Total_Energy_ev	-5519.57289
PM7_Electronic_Energy_ev	-45272.5238
PM7_Dipole_Debye	9.18725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-1.359
PM7_COSMO_Area_square_ang	440.72
PM7_COSMO_Volue_cubic_ang	518.79
PM7_Electron_Affinity_ev	1.359
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-5.317
PM7_Electronigativity_ev	5.317
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	3.5713098787266295
OPENEYE_Name	ethyl ~{N}-[2-[[4-(phenylsulfamoyl)benzoyl]amino]thiophene-3-carbonyl]carbamate
SMILES	c1ccc(cc1)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)Nc1ccccc1
InChI	1/C21H19N3O6S2/c1-2-30-21(27)23-19(26)17-12-13-31-20(17)22-18(25)14-8-10-16(11-9-14)32(28,29)24-15-6-4-3-5-7-15/h3-13,24H,2H2,1H3,(H,22,25)(H,23,26,27)/f/h22-23H
InChI_3D	1S/C21H19N3O6S2/c1-2-30-21(27)23-19(26)17-12-13-31-20(17)22-18(25)14-8-10-16(11-9-14)32(28,29)24-15-6-4-3-5-7-15/h3-13,24H,2H2,1H3,(H,22,25)(H,23,26,27)
AuxInfo	1/1/N:20,21,1,2,3,6,7,4,5,8,9,10,11,12,14,15,13,17,18,16,19,23,24,22,25,26,27,28,29,30,31,32/E:(4,5)(6,7)(8,9)(10,11)(28,29)/F:m/E:m/CRV:32.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;s4d5;s10;d6s7;s8d9;d13;s12;s13;;;s20;s14;s16s17;s18s19;d17;d18;d19;;;s19s21;s11s16;s15s22d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s23;s24;/rC:10.0324,1.2588,0;9.0818,.9484,0;10.2445,2.2361,0;3.632,3.5235,0;4.1658,1.8727,0;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;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;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;10.4035,.9238,0;8.9779,.4593,0;10.7205,2.3893,0;3.2604,3.8581,0;4.0605,1.3839,0;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;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	CHEMBL5190355
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190355.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190355.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190355.sdf