CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187959 (2529895)

Formula C₁₉H₂₁N₃O₆S₂

MW 451.51

InChIKey FFUVSZKOCCMGPX-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 10

Unbranched_Chain 3

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 2.98

logP 4.1538

PSA 158.5

MR 115.029

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.05079

PM7_Total_Energy_ev -5301.21166

PM7_Electronic_Energy_ev -42145.29922

PM7_Dipole_Debye 9.39045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.256

PM7_LUMO_Energy_ev -1.327

PM7_COSMO_Area_square_ang 432.35

PM7_COSMO_Volue_cubic_ang 487.93

PM7_Electron_Affinity_ev 1.327

PM7_Ionization_Energy_ev 9.256

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -5.2915

PM7_Electronigativity_ev 5.2915

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 3.5313371484424265

OPENEYE_Name ethyl ~{N}-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carbonyl]carbamate

SMILES c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OCC)S(=O)(=O)N3CCCC3

Canonical_SMILES CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)N1CCCC1

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

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

AuxInfo 1/1/N:18,19,14,15,1,2,3,4,5,16,17,6,7,9,8,11,12,10,13,21,22,20,23,24,25,26,27,28,29,30/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;;s18;s16s17;s10s11;s12s13;d11;d12;d13;;;s13s19;s6s10;s9s20d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s22;/rC:1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;-.8791,9.5933,0;.1209,9.5937,0;.4947,5.553,0;-1.1858,8.64,0;.4977,3.5426,0;-.3752,8.0517,0;.4931,6.553,0;-2.1363,8.3293,0;-3.8311,8.6865,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.4765,8.733,0;-5.5259,9.0437,0;.5008,1.5426,0;-.3736,7.0517,0;-2.8806,8.9972,0;1.3584,7.0543,0;-2.3425,7.3508,0;-4.0373,7.708,0;1.4993,2.5441,0;-.5007,2.5411,0;-4.5754,9.3543,0;.4361,8.6442,0;.4993,2.5426,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;-1.1736,9.9974,0;.4134,9.9991,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-6.6318,9.2083,0;-6.3211,8.2578,0;-6.9517,8.5777,0;-5.3706,8.5684,0;-5.6813,9.519,0;-.8063,6.801,0;-2.7775,9.4864,0;

Duplicates CHEMBL5187959

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187959.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187959.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187959.sdf

Formula	C₁₉H₂₁N₃O₆S₂
MW	451.51
InChIKey	FFUVSZKOCCMGPX-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	10
Unbranched_Chain	3
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	2.98
logP	4.1538
PSA	158.5
MR	115.029
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.05079
PM7_Total_Energy_ev	-5301.21166
PM7_Electronic_Energy_ev	-42145.29922
PM7_Dipole_Debye	9.39045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.256
PM7_LUMO_Energy_ev	-1.327
PM7_COSMO_Area_square_ang	432.35
PM7_COSMO_Volue_cubic_ang	487.93
PM7_Electron_Affinity_ev	1.327
PM7_Ionization_Energy_ev	9.256
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-5.2915
PM7_Electronigativity_ev	5.2915
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	3.5313371484424265
OPENEYE_Name	ethyl ~{N}-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carbonyl]carbamate
SMILES	c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OCC)S(=O)(=O)N3CCCC3
Canonical_SMILES	CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)N1CCCC1
InChI	1/C19H21N3O6S2/c1-2-28-19(25)21-17(24)15-9-12-29-18(15)20-16(23)13-5-7-14(8-6-13)30(26,27)22-10-3-4-11-22/h5-9,12H,2-4,10-11H2,1H3,(H,20,23)(H,21,24,25)/f/h20-21H
InChI_3D	1S/C19H21N3O6S2/c1-2-28-19(25)21-17(24)15-9-12-29-18(15)20-16(23)13-5-7-14(8-6-13)30(26,27)22-10-3-4-11-22/h5-9,12H,2-4,10-11H2,1H3,(H,20,23)(H,21,24,25)
AuxInfo	1/1/N:18,19,14,15,1,2,3,4,5,16,17,6,7,9,8,11,12,10,13,21,22,20,23,24,25,26,27,28,29,30/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;;s18;s16s17;s10s11;s12s13;d11;d12;d13;;;s13s19;s6s10;s9s20d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s22;/rC:1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;-.8791,9.5933,0;.1209,9.5937,0;.4947,5.553,0;-1.1858,8.64,0;.4977,3.5426,0;-.3752,8.0517,0;.4931,6.553,0;-2.1363,8.3293,0;-3.8311,8.6865,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.4765,8.733,0;-5.5259,9.0437,0;.5008,1.5426,0;-.3736,7.0517,0;-2.8806,8.9972,0;1.3584,7.0543,0;-2.3425,7.3508,0;-4.0373,7.708,0;1.4993,2.5441,0;-.5007,2.5411,0;-4.5754,9.3543,0;.4361,8.6442,0;.4993,2.5426,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;-1.1736,9.9974,0;.4134,9.9991,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-6.6318,9.2083,0;-6.3211,8.2578,0;-6.9517,8.5777,0;-5.3706,8.5684,0;-5.6813,9.519,0;-.8063,6.801,0;-2.7775,9.4864,0;
Duplicates	CHEMBL5187959
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187959.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187959.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187959.sdf