CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196233 (2538997)

Formula C₂₀H₂₃N₃O₆S₂

MW 465.54

InChIKey UCOSGIMQUYHLCY-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

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 3.73

logP 5.0432

PSA 167.29

MR 115.827

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.27731

PM7_Total_Energy_ev -5451.47142

PM7_Electronic_Energy_ev -44521.21389

PM7_Dipole_Debye 7.47373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 445.9

PM7_COSMO_Volue_cubic_ang 513.33

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -5.2905

PM7_Electronigativity_ev 5.2905

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 3.5220070781426953

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

SMILES c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OC)S(=O)(=O)NC3CCCCC3

Canonical_SMILES COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)NC1CCCCC1

InChI 1/C20H23N3O6S2/c1-29-20(26)22-18(25)16-11-12-30-19(16)21-17(24)13-7-9-15(10-8-13)31(27,28)23-14-5-3-2-4-6-14/h7-12,14,23H,2-6H2,1H3,(H,21,24)(H,22,25,26)/f/h21-22H

InChI_3D 1S/C20H23N3O6S2/c1-29-20(26)22-18(25)16-11-12-30-19(16)21-17(24)13-7-9-15(10-8-13)31(27,28)23-14-5-3-2-4-6-14/h7-12,14,23H,2-6H2,1H3,(H,21,24)(H,22,25,26)

AuxInfo 1/1/N:20,14,15,16,17,18,1,2,3,4,5,6,7,19,9,8,11,12,10,13,21,22,23,24,25,26,27,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(27,28)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s7;s8;;;s14;s14;s15;s16;s17s18;;s10s11;s12s13;s19;d11;d12;d13;;;s13s20;s6s10;s9s23d27d28;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s22;s23;/rC:3.632,3.5235,0;4.1658,1.8727,0;4.5884,3.8328,0;5.1223,2.182,0;;-.3065,.9518,0;3.4256,2.545,0;1.0015,0,0;5.3384,3.1636,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;1.7673,-2.5325,0;10.5495,2.5371,0;10.0821,3.4212,0;10.0225,1.6872,0;9.0775,3.4557,0;9.0179,1.7217,0;8.5403,2.6062,0;1.9462,-4.2553,0;2.2648,1.2595,0;1.1805,-1.7228,0;7.2414,3.779,0;1.7319,2.9075,0;2.583,-.7064,0;2.7619,-2.4292,0;5.9822,4.4228,0;6.5976,2.5198,0;1.3594,-3.4456,0;.5008,1.5426,0;6.2899,3.4713,0;3.2604,3.8581,0;4.0605,1.3839,0;4.6916,4.322,0;5.4924,1.8458,0;-.2944,-.4041,0;-.7821,1.1061,0;10.9216,2.2031,0;10.9436,2.8448,0;10.5578,3.5751,0;10.0127,3.9164,0;9.9193,1.198,0;10.4866,1.5011,0;9.1821,3.9446,0;8.6145,3.6446,0;8.5431,1.5651,0;9.0887,1.2268,0;8.147,2.2973,0;1.5414,-4.5487,0;2.3511,-3.9619,0;2.2397,-4.6601,0;2.6359,.9244,0;.6831,-1.7744,0;7.3461,4.2679,0;

Duplicates CHEMBL5196233

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196233.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196233.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196233.sdf

Formula	C₂₀H₂₃N₃O₆S₂
MW	465.54
InChIKey	UCOSGIMQUYHLCY-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
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	3.73
logP	5.0432
PSA	167.29
MR	115.827
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.27731
PM7_Total_Energy_ev	-5451.47142
PM7_Electronic_Energy_ev	-44521.21389
PM7_Dipole_Debye	7.47373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	445.9
PM7_COSMO_Volue_cubic_ang	513.33
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-5.2905
PM7_Electronigativity_ev	5.2905
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	3.5220070781426953
OPENEYE_Name	methyl ~{N}-[2-[[4-(cyclohexylsulfamoyl)benzoyl]amino]thiophene-3-carbonyl]carbamate
SMILES	c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OC)S(=O)(=O)NC3CCCCC3
Canonical_SMILES	COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)NC1CCCCC1
InChI	1/C20H23N3O6S2/c1-29-20(26)22-18(25)16-11-12-30-19(16)21-17(24)13-7-9-15(10-8-13)31(27,28)23-14-5-3-2-4-6-14/h7-12,14,23H,2-6H2,1H3,(H,21,24)(H,22,25,26)/f/h21-22H
InChI_3D	1S/C20H23N3O6S2/c1-29-20(26)22-18(25)16-11-12-30-19(16)21-17(24)13-7-9-15(10-8-13)31(27,28)23-14-5-3-2-4-6-14/h7-12,14,23H,2-6H2,1H3,(H,21,24)(H,22,25,26)
AuxInfo	1/1/N:20,14,15,16,17,18,1,2,3,4,5,6,7,19,9,8,11,12,10,13,21,22,23,24,25,26,27,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(27,28)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s7;s8;;;s14;s14;s15;s16;s17s18;;s10s11;s12s13;s19;d11;d12;d13;;;s13s20;s6s10;s9s23d27d28;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s22;s23;/rC:3.632,3.5235,0;4.1658,1.8727,0;4.5884,3.8328,0;5.1223,2.182,0;;-.3065,.9518,0;3.4256,2.545,0;1.0015,0,0;5.3384,3.1636,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;1.7673,-2.5325,0;10.5495,2.5371,0;10.0821,3.4212,0;10.0225,1.6872,0;9.0775,3.4557,0;9.0179,1.7217,0;8.5403,2.6062,0;1.9462,-4.2553,0;2.2648,1.2595,0;1.1805,-1.7228,0;7.2414,3.779,0;1.7319,2.9075,0;2.583,-.7064,0;2.7619,-2.4292,0;5.9822,4.4228,0;6.5976,2.5198,0;1.3594,-3.4456,0;.5008,1.5426,0;6.2899,3.4713,0;3.2604,3.8581,0;4.0605,1.3839,0;4.6916,4.322,0;5.4924,1.8458,0;-.2944,-.4041,0;-.7821,1.1061,0;10.9216,2.2031,0;10.9436,2.8448,0;10.5578,3.5751,0;10.0127,3.9164,0;9.9193,1.198,0;10.4866,1.5011,0;9.1821,3.9446,0;8.6145,3.6446,0;8.5431,1.5651,0;9.0887,1.2268,0;8.147,2.2973,0;1.5414,-4.5487,0;2.3511,-3.9619,0;2.2397,-4.6601,0;2.6359,.9244,0;.6831,-1.7744,0;7.3461,4.2679,0;
Duplicates	CHEMBL5196233
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196233.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196233.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196233.sdf