CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193373 (2535861)

Formula C₁₄H₁₇N₃O₅S₂

MW 371.43

InChIKey XERHAZVFWYDZTM-GFJIPZKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 3.5815

PSA 157.23

MR 89.4376

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.83743

PM7_Total_Energy_ev -4336.53582

PM7_Electronic_Energy_ev -30583.54237

PM7_Dipole_Debye 3.09834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -1.381

PM7_COSMO_Area_square_ang 370.96

PM7_COSMO_Volue_cubic_ang 412.71

PM7_Electron_Affinity_ev 1.381

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -5.159

PM7_Electronigativity_ev 5.159

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 3.522403520381154

OPENEYE_Name 2-ethoxyethyl 2-(4-sulfamoylanilino)thiazole-4-carboxylate

SMILES c1cc(ccc1Nc2nc(cs2)C(=O)OCCOCC)S(=O)(=O)N

Canonical_SMILES CCOCCOC(=O)c1csc(n1)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C14H17N3O5S2/c1-2-21-7-8-22-13(18)12-9-23-14(17-12)16-10-3-5-11(6-4-10)24(15,19)20/h3-6,9H,2,7-8H2,1H3,(H,16,17)(H2,15,19,20)/f/h16H,15H2

InChI_3D 1S/C14H17N3O5S2/c1-2-21-7-8-22-13(18)12-9-23-14(17-12)16-10-3-5-11(6-4-10)24(15,19)20/h3-6,9H,2,7-8H2,1H3,(H,16,17)(H2,15,19,20)

AuxInfo 1/1/N:11,12,1,2,3,4,14,13,5,6,7,8,10,9,16,17,15,18,19,20,22,21,23,24/E:(3,4)(5,6)(19,20)/F:m/E:m/CRV:24.6/rA:41nCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s8;;s11;;s13;s8d9;;s6s9;d10;;;s10s13;s12s14;s5s9;s7s16d19d20;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;/rC:3.9574,.9001,0;2.7948,-.3878,0;4.7035,.2265,0;3.5409,-1.0614,0;-.3065,.9519,0;3.0068,.5895,0;4.4991,-.7577,0;;1.3131,.9519,0;-.5889,-.8082,0;-3.1276,-5.7635,0;-2.5388,-4.9553,0;-.7722,-2.5306,0;-1.3611,-3.3388,0;1.0014,0,0;5.9836,-2.0979,0;2.2646,1.2597,0;-1.5832,-.7024,0;5.9114,-.6855,0;4.5712,-2.17,0;-.1833,-1.7223,0;-1.9499,-4.147,0;.5007,1.5426,0;5.2413,-1.4278,0;4.0613,1.3891,0;2.3188,-.5409,0;5.1788,.3817,0;3.4348,-1.55,0;-.7821,1.1062,0;-2.7235,-6.0579,0;-3.5317,-5.4691,0;-3.4221,-6.1676,0;-2.9429,-4.6608,0;-2.1347,-5.2497,0;-1.1763,-2.2361,0;-.3681,-2.825,0;-.9569,-3.6332,0;-1.7652,-3.0444,0;6.4593,-1.944,0;5.879,-2.5868,0;2.3692,1.7486,0;

Duplicates CHEMBL5193373

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193373.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193373.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193373.sdf

Formula	C₁₄H₁₇N₃O₅S₂
MW	371.43
InChIKey	XERHAZVFWYDZTM-GFJIPZKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	3.5815
PSA	157.23
MR	89.4376
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.83743
PM7_Total_Energy_ev	-4336.53582
PM7_Electronic_Energy_ev	-30583.54237
PM7_Dipole_Debye	3.09834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-1.381
PM7_COSMO_Area_square_ang	370.96
PM7_COSMO_Volue_cubic_ang	412.71
PM7_Electron_Affinity_ev	1.381
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-5.159
PM7_Electronigativity_ev	5.159
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	3.522403520381154
OPENEYE_Name	2-ethoxyethyl 2-(4-sulfamoylanilino)thiazole-4-carboxylate
SMILES	c1cc(ccc1Nc2nc(cs2)C(=O)OCCOCC)S(=O)(=O)N
Canonical_SMILES	CCOCCOC(=O)c1csc(n1)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C14H17N3O5S2/c1-2-21-7-8-22-13(18)12-9-23-14(17-12)16-10-3-5-11(6-4-10)24(15,19)20/h3-6,9H,2,7-8H2,1H3,(H,16,17)(H2,15,19,20)/f/h16H,15H2
InChI_3D	1S/C14H17N3O5S2/c1-2-21-7-8-22-13(18)12-9-23-14(17-12)16-10-3-5-11(6-4-10)24(15,19)20/h3-6,9H,2,7-8H2,1H3,(H,16,17)(H2,15,19,20)
AuxInfo	1/1/N:11,12,1,2,3,4,14,13,5,6,7,8,10,9,16,17,15,18,19,20,22,21,23,24/E:(3,4)(5,6)(19,20)/F:m/E:m/CRV:24.6/rA:41nCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s8;;s11;;s13;s8d9;;s6s9;d10;;;s10s13;s12s14;s5s9;s7s16d19d20;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;/rC:3.9574,.9001,0;2.7948,-.3878,0;4.7035,.2265,0;3.5409,-1.0614,0;-.3065,.9519,0;3.0068,.5895,0;4.4991,-.7577,0;;1.3131,.9519,0;-.5889,-.8082,0;-3.1276,-5.7635,0;-2.5388,-4.9553,0;-.7722,-2.5306,0;-1.3611,-3.3388,0;1.0014,0,0;5.9836,-2.0979,0;2.2646,1.2597,0;-1.5832,-.7024,0;5.9114,-.6855,0;4.5712,-2.17,0;-.1833,-1.7223,0;-1.9499,-4.147,0;.5007,1.5426,0;5.2413,-1.4278,0;4.0613,1.3891,0;2.3188,-.5409,0;5.1788,.3817,0;3.4348,-1.55,0;-.7821,1.1062,0;-2.7235,-6.0579,0;-3.5317,-5.4691,0;-3.4221,-6.1676,0;-2.9429,-4.6608,0;-2.1347,-5.2497,0;-1.1763,-2.2361,0;-.3681,-2.825,0;-.9569,-3.6332,0;-1.7652,-3.0444,0;6.4593,-1.944,0;5.879,-2.5868,0;2.3692,1.7486,0;
Duplicates	CHEMBL5193373
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193373.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193373.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193373.sdf