CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185220 (2526986)

Formula C₁₉H₂₁N₃O₆S₂

MW 451.51

InChIKey OSLNUEYHTRRWEB-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 4.1538

PSA 158.5

MR 115.029

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.90367

PM7_Total_Energy_ev -5301.20004

PM7_Electronic_Energy_ev -42411.35217

PM7_Dipole_Debye 8.96133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.279

PM7_LUMO_Energy_ev -1.354

PM7_COSMO_Area_square_ang 427.12

PM7_COSMO_Volue_cubic_ang 484.84

PM7_Electron_Affinity_ev 1.354

PM7_Ionization_Energy_ev 9.279

PM7_Energy_Gap_ev 7.925

PM7_Global_Hardness_ev 3.9625

PM7_Global_Softness_ev 0.25236593059936907

PM7_Chemical_Potential_ev -5.3165

PM7_Electronigativity_ev 5.3165

PM7_Back_Donation_Energy_ev -0.990625

PM7_Electrophilicity_ev 3.5665832492113565

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

SMILES c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OC)S(=O)(=O)N3CCCCC3

Canonical_SMILES COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1

InChI 1/C19H21N3O6S2/c1-28-19(25)21-17(24)15-9-12-29-18(15)20-16(23)13-5-7-14(8-6-13)30(26,27)22-10-3-2-4-11-22/h5-9,12H,2-4,10-11H2,1H3,(H,20,23)(H,21,24,25)/f/h20-21H

InChI_3D 1S/C19H21N3O6S2/c1-28-19(25)21-17(24)15-9-12-29-18(15)20-16(23)13-5-7-14(8-6-13)30(26,27)22-10-3-2-4-11-22/h5-9,12H,2-4,10-11H2,1H3,(H,20,23)(H,21,24,25)

AuxInfo 1/1/N:19,14,15,16,1,2,3,4,5,17,18,6,7,9,8,11,12,10,13,21,22,20,23,24,25,26,27,28,29,30/E:(3,4)(5,6)(7,8)(10,11)(26,27)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s7;s8;;;s14;s14;s15;s16;;s17s18;s10s11;s12s13;d11;d12;d13;;;s13s19;s6s10;s9s20d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s22;/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;-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;.321,-.3833,0;-.321,-.3833,0;-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;-4.7895,5.7508,0;-5.0988,6.7018,0;-5.4196,6.0717,0;-1.299,7.2708,0;-2.4628,7.4884,0;

Duplicates CHEMBL5185220

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185220.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185220.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185220.sdf

Formula	C₁₉H₂₁N₃O₆S₂
MW	451.51
InChIKey	OSLNUEYHTRRWEB-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	4.1538
PSA	158.5
MR	115.029
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.90367
PM7_Total_Energy_ev	-5301.20004
PM7_Electronic_Energy_ev	-42411.35217
PM7_Dipole_Debye	8.96133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.279
PM7_LUMO_Energy_ev	-1.354
PM7_COSMO_Area_square_ang	427.12
PM7_COSMO_Volue_cubic_ang	484.84
PM7_Electron_Affinity_ev	1.354
PM7_Ionization_Energy_ev	9.279
PM7_Energy_Gap_ev	7.925
PM7_Global_Hardness_ev	3.9625
PM7_Global_Softness_ev	0.25236593059936907
PM7_Chemical_Potential_ev	-5.3165
PM7_Electronigativity_ev	5.3165
PM7_Back_Donation_Energy_ev	-0.990625
PM7_Electrophilicity_ev	3.5665832492113565
OPENEYE_Name	methyl ~{N}-[2-[[4-(1-piperidylsulfonyl)benzoyl]amino]thiophene-3-carbonyl]carbamate
SMILES	c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OC)S(=O)(=O)N3CCCCC3
Canonical_SMILES	COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1
InChI	1/C19H21N3O6S2/c1-28-19(25)21-17(24)15-9-12-29-18(15)20-16(23)13-5-7-14(8-6-13)30(26,27)22-10-3-2-4-11-22/h5-9,12H,2-4,10-11H2,1H3,(H,20,23)(H,21,24,25)/f/h20-21H
InChI_3D	1S/C19H21N3O6S2/c1-28-19(25)21-17(24)15-9-12-29-18(15)20-16(23)13-5-7-14(8-6-13)30(26,27)22-10-3-2-4-11-22/h5-9,12H,2-4,10-11H2,1H3,(H,20,23)(H,21,24,25)
AuxInfo	1/1/N:19,14,15,16,1,2,3,4,5,17,18,6,7,9,8,11,12,10,13,21,22,20,23,24,25,26,27,28,29,30/E:(3,4)(5,6)(7,8)(10,11)(26,27)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s7;s8;;;s14;s14;s15;s16;;s17s18;s10s11;s12s13;d11;d12;d13;;;s13s19;s6s10;s9s20d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s22;/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;-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;.321,-.3833,0;-.321,-.3833,0;-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;-4.7895,5.7508,0;-5.0988,6.7018,0;-5.4196,6.0717,0;-1.299,7.2708,0;-2.4628,7.4884,0;
Duplicates	CHEMBL5185220
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185220.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185220.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185220.sdf