CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197345 (2540213)

Formula C₁₆H₁₅NO₇S₂

MW 397.42

InChIKey AUMPTONPYSNVHZ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 1.5291

PSA 151.73

MR 96.8133

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.56433

PM7_Total_Energy_ev -4772.12432

PM7_Electronic_Energy_ev -35051.95504

PM7_Dipole_Debye 2.39194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 361.77

PM7_COSMO_Volue_cubic_ang 420.57

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -5.219

PM7_Electronigativity_ev 5.219

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 3.3298240831295844

OPENEYE_Name (6~{R},7~{S})-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1ccc(cc1)C(=O)SCC2=C(N3C(=O)C(C3S(=O)(=O)C2)OC)C(=O)O

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

InChI 1/C16H15NO7S2/c1-24-12-13(18)17-11(15(19)20)10(8-26(22,23)14(12)17)7-25-16(21)9-5-3-2-4-6-9/h2-6,12,14H,7-8H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H15NO7S2/c1-24-12-13(18)17-11(15(19)20)10(8-26(22,23)14(12)17)7-25-16(21)9-5-3-2-4-6-9/h2-6,12,14H,7-8H2,1H3,(H,19,20)/t12-,14+/m0/s1

AuxInfo 1/1/N:15,1,2,3,4,5,16,12,6,8,7,13,9,14,11,10,17,18,20,23,19,21,22,24,25,26/E:(3,4)(5,6)(19,20)(22,23)/F:15,1,2,3,4,5,16,12,6,8,7,13,9,14,11,10,17,18,23,20,19,21,22,24,25,26/E:(3,4)(5,6)(22,23)/CRV:26.6/rA:41cCCCCCCCCCCCCCCCCNOOOOOOOSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s6;s7;s8;s9;s13;;s8;s7s9s14;d9;d10;d11;;;s11;s13s15;s10s16;s12s14d21d22;s1;s2;s3;s4;s5;s12;s12;s13;s14;s15;s15;s15;s16;s16;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;-4.7429,1.0058,0;.8653,-.5013,0;-1.7375,.0003,0;-3.45,-.7068,0;2.5988,.496,0;-1.7399,-1.9985,0;-1.5159,2.2757,0;-.2286,2.2773,0;-.0079,-2.0011,0;-3.7429,1.0058,0;1.7305,-1.0026,0;-.8713,1.5112,0;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;-2.7429,1.5058,0;-1.3038,.7568,0;-4.7429,1.5058,0;-4.7429,.5058,0;-5.2429,1.0058,0;1.1159,-.0687,0;.6146,-.9339,0;-.0087,-2.5011,0;

Duplicates CHEMBL5197345

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197345.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197345.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197345.sdf

Formula	C₁₆H₁₅NO₇S₂
MW	397.42
InChIKey	AUMPTONPYSNVHZ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	1.5291
PSA	151.73
MR	96.8133
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.56433
PM7_Total_Energy_ev	-4772.12432
PM7_Electronic_Energy_ev	-35051.95504
PM7_Dipole_Debye	2.39194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	361.77
PM7_COSMO_Volue_cubic_ang	420.57
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-5.219
PM7_Electronigativity_ev	5.219
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	3.3298240831295844
OPENEYE_Name	(6~{R},7~{S})-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1ccc(cc1)C(=O)SCC2=C(N3C(=O)C(C3S(=O)(=O)C2)OC)C(=O)O
Canonical_SMILES	CO[C@H]1C(=O)N2[C@@H]1S(=O)(=O)CC(=C2C(=O)O)CSC(=O)c1ccccc1
InChI	1/C16H15NO7S2/c1-24-12-13(18)17-11(15(19)20)10(8-26(22,23)14(12)17)7-25-16(21)9-5-3-2-4-6-9/h2-6,12,14H,7-8H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H15NO7S2/c1-24-12-13(18)17-11(15(19)20)10(8-26(22,23)14(12)17)7-25-16(21)9-5-3-2-4-6-9/h2-6,12,14H,7-8H2,1H3,(H,19,20)/t12-,14+/m0/s1
AuxInfo	1/1/N:15,1,2,3,4,5,16,12,6,8,7,13,9,14,11,10,17,18,20,23,19,21,22,24,25,26/E:(3,4)(5,6)(19,20)(22,23)/F:15,1,2,3,4,5,16,12,6,8,7,13,9,14,11,10,17,18,23,20,19,21,22,24,25,26/E:(3,4)(5,6)(22,23)/CRV:26.6/rA:41cCCCCCCCCCCCCCCCCNOOOOOOOSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s6;s7;s8;s9;s13;;s8;s7s9s14;d9;d10;d11;;;s11;s13s15;s10s16;s12s14d21d22;s1;s2;s3;s4;s5;s12;s12;s13;s14;s15;s15;s15;s16;s16;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;-4.7429,1.0058,0;.8653,-.5013,0;-1.7375,.0003,0;-3.45,-.7068,0;2.5988,.496,0;-1.7399,-1.9985,0;-1.5159,2.2757,0;-.2286,2.2773,0;-.0079,-2.0011,0;-3.7429,1.0058,0;1.7305,-1.0026,0;-.8713,1.5112,0;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;-2.7429,1.5058,0;-1.3038,.7568,0;-4.7429,1.5058,0;-4.7429,.5058,0;-5.2429,1.0058,0;1.1159,-.0687,0;.6146,-.9339,0;-.0087,-2.5011,0;
Duplicates	CHEMBL5197345
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197345.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197345.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197345.sdf