CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190620 (2532865)

Formula C₁₅H₁₃NO₄S₂

MW 335.39

InChIKey RAGYHNKUEIAMGP-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.1418

PSA 125.28

MR 89.5483

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.81466

PM7_Total_Energy_ev -3737.3839

PM7_Electronic_Energy_ev -25513.05419

PM7_Dipole_Debye 2.1561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 320.87

PM7_COSMO_Volue_cubic_ang 366.04

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev -5.031

PM7_Electronigativity_ev 5.031

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 3.0642809927360775

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

SMILES c1ccc(cc1)C(=O)SCC2=C(N3C(=O)CC3SC2)C(=O)O

Canonical_SMILES O=C(c1ccccc1)SCC1=C(C(=O)O)N2[C@H](SC1)CC2=O

InChI 1/C15H13NO4S2/c17-11-6-12-16(11)13(14(18)19)10(7-21-12)8-22-15(20)9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,18,19)/f/h18H

InChI_3D 1S/C15H13NO4S2/c17-11-6-12-16(11)13(14(18)19)10(7-21-12)8-22-15(20)9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,18,19)/t12-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,13,12,15,6,8,9,14,7,11,10,16,17,19,20,18,21,22/E:(2,3)(4,5)(18,19)/F:1,2,3,4,5,13,12,15,6,8,9,14,7,11,10,16,17,20,19,18,21,22/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCCCNOOOOSSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s6;s7;s8;s9;s13;s8;s7s9s14;d9;d10;d11;s11;s12s14;s10s15;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s15;s20;/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;.8653,-.5013,0;-1.7375,.0003,0;-3.45,-.7068,0;2.5988,.496,0;-1.7399,-1.9985,0;-.0079,-2.0011,0;-.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;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;.6146,-.9339,0;-.0087,-2.5011,0;

Duplicates CHEMBL5190620

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190620.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190620.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190620.sdf

Formula	C₁₅H₁₃NO₄S₂
MW	335.39
InChIKey	RAGYHNKUEIAMGP-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.1418
PSA	125.28
MR	89.5483
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.81466
PM7_Total_Energy_ev	-3737.3839
PM7_Electronic_Energy_ev	-25513.05419
PM7_Dipole_Debye	2.1561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	320.87
PM7_COSMO_Volue_cubic_ang	366.04
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	-5.031
PM7_Electronigativity_ev	5.031
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	3.0642809927360775
OPENEYE_Name	(6~{R})-3-(benzoylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1ccc(cc1)C(=O)SCC2=C(N3C(=O)CC3SC2)C(=O)O
Canonical_SMILES	O=C(c1ccccc1)SCC1=C(C(=O)O)N2[C@H](SC1)CC2=O
InChI	1/C15H13NO4S2/c17-11-6-12-16(11)13(14(18)19)10(7-21-12)8-22-15(20)9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,18,19)/f/h18H
InChI_3D	1S/C15H13NO4S2/c17-11-6-12-16(11)13(14(18)19)10(7-21-12)8-22-15(20)9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,18,19)/t12-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,13,12,15,6,8,9,14,7,11,10,16,17,19,20,18,21,22/E:(2,3)(4,5)(18,19)/F:1,2,3,4,5,13,12,15,6,8,9,14,7,11,10,16,17,20,19,18,21,22/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCCCNOOOOSSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s6;s7;s8;s9;s13;s8;s7s9s14;d9;d10;d11;s11;s12s14;s10s15;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s15;s20;/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;.8653,-.5013,0;-1.7375,.0003,0;-3.45,-.7068,0;2.5988,.496,0;-1.7399,-1.9985,0;-.0079,-2.0011,0;-.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;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;.6146,-.9339,0;-.0087,-2.5011,0;
Duplicates	CHEMBL5190620
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190620.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190620.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190620.sdf