CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194977 (2537639)

Formula C₁₉H₂₁N₃O₇S₂

MW 467.51

InChIKey HWWMSLKXLDQTGI-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 3.1246

PSA 178.73

MR 116.191

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.36057

PM7_Total_Energy_ev -5596.49501

PM7_Electronic_Energy_ev -44938.93825

PM7_Dipole_Debye 9.76074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev -1.43

PM7_COSMO_Area_square_ang 436.95

PM7_COSMO_Volue_cubic_ang 497.89

PM7_Electron_Affinity_ev 1.43

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -5.383

PM7_Electronigativity_ev 5.383

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 3.6651516569693903

OPENEYE_Name methyl ~{N}-[2-[[4-[(4-hydroxy-1-piperidyl)sulfonyl]benzoyl]amino]thiophene-3-carbonyl]carbamate

SMILES c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OC)S(=O)(=O)N3CCC(CC3)O

Canonical_SMILES COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)N1CCC(CC1)O

InChI 1/C19H21N3O7S2/c1-29-19(26)21-17(25)15-8-11-30-18(15)20-16(24)12-2-4-14(5-3-12)31(27,28)22-9-6-13(23)7-10-22/h2-5,8,11,13,23H,6-7,9-10H2,1H3,(H,20,24)(H,21,25,26)/f/h20-21H

InChI_3D 1S/C19H21N3O7S2/c1-29-19(26)21-17(25)15-8-11-30-18(15)20-16(24)12-2-4-14(5-3-12)31(27,28)22-9-6-13(23)7-10-22/h2-5,8,11,13,23H,6-7,9-10H2,1H3,(H,20,24)(H,21,25,26)

AuxInfo 1/1/N:19,1,2,3,4,14,15,5,16,17,6,7,18,9,8,11,12,10,13,21,22,20,28,23,24,25,26,27,29,30,31/E:(2,3)(4,5)(6,7)(9,10)(27,28)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s7;s8;;;;s14;s15;s14s15;;s16s17;s10s11;s12s13;d11;d12;d13;;;s18;s13s19;s6s10;s9s20d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s21;s22;s28;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-1.3676,10.0632,0;-.3676,10.062,0;0,6.0208,0;-1.6757,9.1103,0;0,4.0104,0;-.866,8.5208,0;0,7.0208,0;-2.6267,8.8011,0;-3.7854,7.5137,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.9441,6.2263,0;0,2.0104,0;-.866,7.5208,0;-2.8344,7.8229,0;.866,7.5208,0;-3.37,9.4701,0;-4.5287,8.1827,0;1,3.0104,0;-1,3.0104,0;1.1236,-1.3417,0;-3.9932,6.5355,0;-.0539,9.1121,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.6615,10.4677,0;-.0745,10.4671,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-4.7895,5.7508,0;-5.0987,6.7018,0;-5.4196,6.0717,0;-1.299,7.2708,0;-2.4628,7.4884,0;.9521,-1.8113,0;

Duplicates CHEMBL5194977

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194977.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194977.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194977.sdf

Formula	C₁₉H₂₁N₃O₇S₂
MW	467.51
InChIKey	HWWMSLKXLDQTGI-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	3.1246
PSA	178.73
MR	116.191
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.36057
PM7_Total_Energy_ev	-5596.49501
PM7_Electronic_Energy_ev	-44938.93825
PM7_Dipole_Debye	9.76074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	-1.43
PM7_COSMO_Area_square_ang	436.95
PM7_COSMO_Volue_cubic_ang	497.89
PM7_Electron_Affinity_ev	1.43
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-5.383
PM7_Electronigativity_ev	5.383
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	3.6651516569693903
OPENEYE_Name	methyl ~{N}-[2-[[4-[(4-hydroxy-1-piperidyl)sulfonyl]benzoyl]amino]thiophene-3-carbonyl]carbamate
SMILES	c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OC)S(=O)(=O)N3CCC(CC3)O
Canonical_SMILES	COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)N1CCC(CC1)O
InChI	1/C19H21N3O7S2/c1-29-19(26)21-17(25)15-8-11-30-18(15)20-16(24)12-2-4-14(5-3-12)31(27,28)22-9-6-13(23)7-10-22/h2-5,8,11,13,23H,6-7,9-10H2,1H3,(H,20,24)(H,21,25,26)/f/h20-21H
InChI_3D	1S/C19H21N3O7S2/c1-29-19(26)21-17(25)15-8-11-30-18(15)20-16(24)12-2-4-14(5-3-12)31(27,28)22-9-6-13(23)7-10-22/h2-5,8,11,13,23H,6-7,9-10H2,1H3,(H,20,24)(H,21,25,26)
AuxInfo	1/1/N:19,1,2,3,4,14,15,5,16,17,6,7,18,9,8,11,12,10,13,21,22,20,28,23,24,25,26,27,29,30,31/E:(2,3)(4,5)(6,7)(9,10)(27,28)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s7;s8;;;;s14;s15;s14s15;;s16s17;s10s11;s12s13;d11;d12;d13;;;s18;s13s19;s6s10;s9s20d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s21;s22;s28;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-1.3676,10.0632,0;-.3676,10.062,0;0,6.0208,0;-1.6757,9.1103,0;0,4.0104,0;-.866,8.5208,0;0,7.0208,0;-2.6267,8.8011,0;-3.7854,7.5137,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.9441,6.2263,0;0,2.0104,0;-.866,7.5208,0;-2.8344,7.8229,0;.866,7.5208,0;-3.37,9.4701,0;-4.5287,8.1827,0;1,3.0104,0;-1,3.0104,0;1.1236,-1.3417,0;-3.9932,6.5355,0;-.0539,9.1121,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.6615,10.4677,0;-.0745,10.4671,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-4.7895,5.7508,0;-5.0987,6.7018,0;-5.4196,6.0717,0;-1.299,7.2708,0;-2.4628,7.4884,0;.9521,-1.8113,0;
Duplicates	CHEMBL5194977
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194977.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194977.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194977.sdf