CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198686 (2541609)

Formula C₁₈H₁₉NO₅S₂

MW 393.47

InChIKey HCYGUFUYNVSFGR-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.5453

PSA 134.51

MR 105.054

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.69949

PM7_Total_Energy_ev -4482.02398

PM7_Electronic_Energy_ev -33743.03093

PM7_Dipole_Debye 3.18572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 383.52

PM7_COSMO_Volue_cubic_ang 442.78

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 8.261

PM7_Global_Hardness_ev 4.1305

PM7_Global_Softness_ev 0.242101440503571

PM7_Chemical_Potential_ev -5.0305

PM7_Electronigativity_ev 5.0305

PM7_Back_Donation_Energy_ev -1.032625

PM7_Electrophilicity_ev 3.0633010834039465

OPENEYE_Name (6~{R},7~{S})-3-(benzoylsulfanylmethyl)-7-isopropoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1ccc(cc1)C(=O)SCC2=C(N3C(=O)C(C3SC2)OC(C)C)C(=O)O

Canonical_SMILES CC(O[C@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccccc1)C

InChI 1/C18H19NO5S2/c1-10(2)24-14-15(20)19-13(17(21)22)12(8-25-16(14)19)9-26-18(23)11-6-4-3-5-7-11/h3-7,10,14,16H,8-9H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H19NO5S2/c1-10(2)24-14-15(20)19-13(17(21)22)12(8-25-16(14)19)9-26-18(23)11-6-4-3-5-7-11/h3-7,10,14,16H,8-9H2,1-2H3,(H,21,22)/t14-,16+/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,4,5,12,17,18,6,8,7,13,9,14,11,10,19,20,22,23,21,24,25,26/E:(1,2)(4,5)(6,7)(21,22)/F:15,16,1,2,3,4,5,12,17,18,6,8,7,13,9,14,11,10,19,20,23,22,21,24,25,26/E:(1,2)(4,5)(6,7)/rA:45cCCCCCCCCCCCCCCCCCCNOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s6;s7;s8;s9;s13;;;s8;s15s16;s7s9s14;d9;d10;d11;s11;s13s18;s12s14;s10s17;s1;s2;s3;s4;s5;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s23;/rC:5.2021,-2.0131,0;4.3367,-2.5143,0;5.2065,-1.0131,0;3.467,-2.0104,0;4.3368,-.5092,0;3.4626,-1.0053,0;-.8716,-.4998,0;;-2.7429,.0003,0;2.5973,-.504,0;-.8731,-1.4998,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-3.7429,3.0058,0;-1.7429,3.0058,0;.8653,-.5013,0;-2.7429,3.0058,0;-1.7375,.0003,0;-3.45,-.7068,0;2.5988,.496,0;-1.7399,-1.9985,0;-.0079,-2.0011,0;-2.7429,2.0058,0;-.8713,1.5112,0;1.7305,-1.0026,0;5.6347,-2.2638,0;4.3367,-3.0143,0;5.6403,-.7644,0;3.0343,-2.261,0;4.339,-.0092,0;.1718,1.4751,0;.4924,.9183,0;-3.2429,1.0058,0;-1.8679,1.4885,0;-3.7429,3.5058,0;-3.7429,2.5058,0;-4.2429,3.0058,0;-1.7429,2.5058,0;-1.7429,3.5058,0;-1.2429,3.0058,0;1.1159,-.0687,0;.6146,-.9339,0;-2.7429,3.5058,0;-.0087,-2.5011,0;

Duplicates CHEMBL5198686

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198686.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198686.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198686.sdf

Formula	C₁₈H₁₉NO₅S₂
MW	393.47
InChIKey	HCYGUFUYNVSFGR-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.5453
PSA	134.51
MR	105.054
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.69949
PM7_Total_Energy_ev	-4482.02398
PM7_Electronic_Energy_ev	-33743.03093
PM7_Dipole_Debye	3.18572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	383.52
PM7_COSMO_Volue_cubic_ang	442.78
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	8.261
PM7_Global_Hardness_ev	4.1305
PM7_Global_Softness_ev	0.242101440503571
PM7_Chemical_Potential_ev	-5.0305
PM7_Electronigativity_ev	5.0305
PM7_Back_Donation_Energy_ev	-1.032625
PM7_Electrophilicity_ev	3.0633010834039465
OPENEYE_Name	(6~{R},7~{S})-3-(benzoylsulfanylmethyl)-7-isopropoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1ccc(cc1)C(=O)SCC2=C(N3C(=O)C(C3SC2)OC(C)C)C(=O)O
Canonical_SMILES	CC(O[C@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccccc1)C
InChI	1/C18H19NO5S2/c1-10(2)24-14-15(20)19-13(17(21)22)12(8-25-16(14)19)9-26-18(23)11-6-4-3-5-7-11/h3-7,10,14,16H,8-9H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H19NO5S2/c1-10(2)24-14-15(20)19-13(17(21)22)12(8-25-16(14)19)9-26-18(23)11-6-4-3-5-7-11/h3-7,10,14,16H,8-9H2,1-2H3,(H,21,22)/t14-,16+/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,4,5,12,17,18,6,8,7,13,9,14,11,10,19,20,22,23,21,24,25,26/E:(1,2)(4,5)(6,7)(21,22)/F:15,16,1,2,3,4,5,12,17,18,6,8,7,13,9,14,11,10,19,20,23,22,21,24,25,26/E:(1,2)(4,5)(6,7)/rA:45cCCCCCCCCCCCCCCCCCCNOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s6;s7;s8;s9;s13;;;s8;s15s16;s7s9s14;d9;d10;d11;s11;s13s18;s12s14;s10s17;s1;s2;s3;s4;s5;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s23;/rC:5.2021,-2.0131,0;4.3367,-2.5143,0;5.2065,-1.0131,0;3.467,-2.0104,0;4.3368,-.5092,0;3.4626,-1.0053,0;-.8716,-.4998,0;;-2.7429,.0003,0;2.5973,-.504,0;-.8731,-1.4998,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-3.7429,3.0058,0;-1.7429,3.0058,0;.8653,-.5013,0;-2.7429,3.0058,0;-1.7375,.0003,0;-3.45,-.7068,0;2.5988,.496,0;-1.7399,-1.9985,0;-.0079,-2.0011,0;-2.7429,2.0058,0;-.8713,1.5112,0;1.7305,-1.0026,0;5.6347,-2.2638,0;4.3367,-3.0143,0;5.6403,-.7644,0;3.0343,-2.261,0;4.339,-.0092,0;.1718,1.4751,0;.4924,.9183,0;-3.2429,1.0058,0;-1.8679,1.4885,0;-3.7429,3.5058,0;-3.7429,2.5058,0;-4.2429,3.0058,0;-1.7429,2.5058,0;-1.7429,3.5058,0;-1.2429,3.0058,0;1.1159,-.0687,0;.6146,-.9339,0;-2.7429,3.5058,0;-.0087,-2.5011,0;
Duplicates	CHEMBL5198686
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198686.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198686.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198686.sdf