CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193687 (2536210)

Formula C₁₆H₁₄N₂O₄S₃

MW 394.48

InChIKey DDIGEYGVQXHQTC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 6

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 1.93

logP 2.5951

PSA 158.57

MR 102.554

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.52084

PM7_Total_Energy_ev -4235.96706

PM7_Electronic_Energy_ev -30653.98975

PM7_Dipole_Debye 4.36445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 365.18

PM7_COSMO_Volue_cubic_ang 418.67

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -4.8105

PM7_Electronigativity_ev 4.8105

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 3.0364663758037005

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

SMILES c1ccc2c(c1)nc(s2)SCC3=C(N4C(=O)C(C4SC3)OC)C(=O)O

Canonical_SMILES CO[C@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nc2c(s1)cccc2

InChI 1/C16H14N2O4S3/c1-22-12-13(19)18-11(15(20)21)8(6-23-14(12)18)7-24-16-17-9-4-2-3-5-10(9)25-16/h2-5,12,14H,6-7H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H14N2O4S3/c1-22-12-13(19)18-11(15(20)21)8(6-23-14(12)18)7-24-16-17-9-4-2-3-5-10(9)25-16/h2-5,12,14H,6-7H2,1H3,(H,20,21)/t12-,14+/m0/s1

AuxInfo 1/1/N:15,1,2,3,4,12,16,9,5,6,8,13,10,14,11,7,17,18,19,20,21,22,24,25,23/E:(20,21)/F:15,1,2,3,4,12,16,9,5,6,8,13,10,14,11,7,17,18,19,21,20,22,24,25,23/rA:39cCCCCCCCCCCCCCCCCNNOOOOSSSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;;s8;s9;s10;s13;;s9;s5d7;s8s10s14;d10;d11;s11;s13s15;s6s7;s12s14;s7s16;s1;s2;s3;s4;s12;s12;s13;s14;s15;s15;s15;s16;s16;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7845,3.1053,0;5.2857,2.2345,0;5.2817,4.9774,0;3.7845,3.1052,0;6.2912,2.236,0;6.2872,4.979,0;6.2888,3.9735,0;6.284,6.9789,0;4.7857,1.3684,0;2.6938,-.3125,0;5.2833,3.972,0;4.5734,5.6834,0;3.2846,2.2392,0;3.2845,3.9713,0;6.2856,5.979,0;2.6938,1.3169,0;6.7955,3.1082,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.7611,2.065,0;6.2048,1.7435,0;6.7872,4.9797,0;6.7712,4.1047,0;5.784,6.9782,0;6.784,6.9797,0;6.2832,7.4789,0;5.2188,1.1184,0;4.3527,1.6184,0;2.7845,3.9712,0;

Duplicates CHEMBL5193687

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193687.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193687.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193687.sdf

Formula	C₁₆H₁₄N₂O₄S₃
MW	394.48
InChIKey	DDIGEYGVQXHQTC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	6
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	1.93
logP	2.5951
PSA	158.57
MR	102.554
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.52084
PM7_Total_Energy_ev	-4235.96706
PM7_Electronic_Energy_ev	-30653.98975
PM7_Dipole_Debye	4.36445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	365.18
PM7_COSMO_Volue_cubic_ang	418.67
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-4.8105
PM7_Electronigativity_ev	4.8105
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	3.0364663758037005
OPENEYE_Name	(6~{R},7~{S})-3-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1ccc2c(c1)nc(s2)SCC3=C(N4C(=O)C(C4SC3)OC)C(=O)O
Canonical_SMILES	CO[C@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nc2c(s1)cccc2
InChI	1/C16H14N2O4S3/c1-22-12-13(19)18-11(15(20)21)8(6-23-14(12)18)7-24-16-17-9-4-2-3-5-10(9)25-16/h2-5,12,14H,6-7H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H14N2O4S3/c1-22-12-13(19)18-11(15(20)21)8(6-23-14(12)18)7-24-16-17-9-4-2-3-5-10(9)25-16/h2-5,12,14H,6-7H2,1H3,(H,20,21)/t12-,14+/m0/s1
AuxInfo	1/1/N:15,1,2,3,4,12,16,9,5,6,8,13,10,14,11,7,17,18,19,20,21,22,24,25,23/E:(20,21)/F:15,1,2,3,4,12,16,9,5,6,8,13,10,14,11,7,17,18,19,21,20,22,24,25,23/rA:39cCCCCCCCCCCCCCCCCNNOOOOSSSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;;s8;s9;s10;s13;;s9;s5d7;s8s10s14;d10;d11;s11;s13s15;s6s7;s12s14;s7s16;s1;s2;s3;s4;s12;s12;s13;s14;s15;s15;s15;s16;s16;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7845,3.1053,0;5.2857,2.2345,0;5.2817,4.9774,0;3.7845,3.1052,0;6.2912,2.236,0;6.2872,4.979,0;6.2888,3.9735,0;6.284,6.9789,0;4.7857,1.3684,0;2.6938,-.3125,0;5.2833,3.972,0;4.5734,5.6834,0;3.2846,2.2392,0;3.2845,3.9713,0;6.2856,5.979,0;2.6938,1.3169,0;6.7955,3.1082,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.7611,2.065,0;6.2048,1.7435,0;6.7872,4.9797,0;6.7712,4.1047,0;5.784,6.9782,0;6.784,6.9797,0;6.2832,7.4789,0;5.2188,1.1184,0;4.3527,1.6184,0;2.7845,3.9712,0;
Duplicates	CHEMBL5193687
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193687.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193687.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193687.sdf