CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185452 (2527244)

Formula C₁₃H₁₃N₃O₄S₂

MW 339.38

InChIKey IQZNYUZLLZUXCY-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 2

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 0.7754

PSA 143.22

MR 84.9658

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.71971

PM7_Total_Energy_ev -3863.42091

PM7_Electronic_Energy_ev -26413.72167

PM7_Dipole_Debye 5.46975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 321.03

PM7_COSMO_Volue_cubic_ang 362.79

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 7.959

PM7_Global_Hardness_ev 3.9795

PM7_Global_Softness_ev 0.25128785023244127

PM7_Chemical_Potential_ev -4.8355

PM7_Electronigativity_ev 4.8355

PM7_Back_Donation_Energy_ev -0.994875

PM7_Electrophilicity_ev 2.937813827113959

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

SMILES c1cnc(nc1)SCC2=C(N3C(=O)C(C3SC2)OC)C(=O)O

Canonical_SMILES CO[C@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1ncccn1

InChI 1/C13H13N3O4S2/c1-20-9-10(17)16-8(12(18)19)7(5-21-11(9)16)6-22-13-14-3-2-4-15-13/h2-4,9,11H,5-6H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C13H13N3O4S2/c1-20-9-10(17)16-8(12(18)19)7(5-21-11(9)16)6-22-13-14-3-2-4-15-13/h2-4,9,11H,5-6H2,1H3,(H,18,19)/t9-,11+/m0/s1

AuxInfo 1/1/N:12,1,2,3,9,13,6,5,10,7,11,8,4,14,15,16,17,18,19,20,21,22/E:(3,4)(14,15)(18,19)/F:12,1,2,3,9,13,6,5,10,7,11,8,4,14,15,16,17,19,18,20,21,22/E:(3,4)(14,15)/rA:35cCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHH/rB:d1;s1;;;d5;;s5;s6;s7;s10;;s6;s2d4;d3s4;s5s7s11;d7;d8;s8;s10s12;s9s11;s4s13;s1;s2;s3;s9;s9;s10;s11;s12;s12;s12;s13;s13;s19;/rC:1.7348,-4.0076,0;.8637,-3.5062,0;2.5987,-3.504,0;1.729,-2.0026,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-2.7429,3.0058,0;.8653,-.5013,0;.8565,-2.5013,0;2.6001,-2.504,0;-1.7375,.0003,0;-3.45,-.7068,0;-.0079,-2.0011,0;-1.7399,-1.9985,0;-2.7429,2.0058,0;-.8713,1.5112,0;1.7305,-1.0026,0;1.7362,-4.5076,0;.4317,-3.758,0;3.0321,-3.7534,0;.1718,1.4751,0;.4924,.9183,0;-3.2429,1.0058,0;-1.8679,1.4885,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;1.1159,-.0687,0;.6146,-.9339,0;-1.7407,-2.4985,0;

Duplicates CHEMBL5185452

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185452.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185452.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185452.sdf

Formula	C₁₃H₁₃N₃O₄S₂
MW	339.38
InChIKey	IQZNYUZLLZUXCY-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	2
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	0.7754
PSA	143.22
MR	84.9658
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.71971
PM7_Total_Energy_ev	-3863.42091
PM7_Electronic_Energy_ev	-26413.72167
PM7_Dipole_Debye	5.46975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	321.03
PM7_COSMO_Volue_cubic_ang	362.79
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	7.959
PM7_Global_Hardness_ev	3.9795
PM7_Global_Softness_ev	0.25128785023244127
PM7_Chemical_Potential_ev	-4.8355
PM7_Electronigativity_ev	4.8355
PM7_Back_Donation_Energy_ev	-0.994875
PM7_Electrophilicity_ev	2.937813827113959
OPENEYE_Name	(6~{R},7~{S})-7-methoxy-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1cnc(nc1)SCC2=C(N3C(=O)C(C3SC2)OC)C(=O)O
Canonical_SMILES	CO[C@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1ncccn1
InChI	1/C13H13N3O4S2/c1-20-9-10(17)16-8(12(18)19)7(5-21-11(9)16)6-22-13-14-3-2-4-15-13/h2-4,9,11H,5-6H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C13H13N3O4S2/c1-20-9-10(17)16-8(12(18)19)7(5-21-11(9)16)6-22-13-14-3-2-4-15-13/h2-4,9,11H,5-6H2,1H3,(H,18,19)/t9-,11+/m0/s1
AuxInfo	1/1/N:12,1,2,3,9,13,6,5,10,7,11,8,4,14,15,16,17,18,19,20,21,22/E:(3,4)(14,15)(18,19)/F:12,1,2,3,9,13,6,5,10,7,11,8,4,14,15,16,17,19,18,20,21,22/E:(3,4)(14,15)/rA:35cCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHH/rB:d1;s1;;;d5;;s5;s6;s7;s10;;s6;s2d4;d3s4;s5s7s11;d7;d8;s8;s10s12;s9s11;s4s13;s1;s2;s3;s9;s9;s10;s11;s12;s12;s12;s13;s13;s19;/rC:1.7348,-4.0076,0;.8637,-3.5062,0;2.5987,-3.504,0;1.729,-2.0026,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-2.7429,3.0058,0;.8653,-.5013,0;.8565,-2.5013,0;2.6001,-2.504,0;-1.7375,.0003,0;-3.45,-.7068,0;-.0079,-2.0011,0;-1.7399,-1.9985,0;-2.7429,2.0058,0;-.8713,1.5112,0;1.7305,-1.0026,0;1.7362,-4.5076,0;.4317,-3.758,0;3.0321,-3.7534,0;.1718,1.4751,0;.4924,.9183,0;-3.2429,1.0058,0;-1.8679,1.4885,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;1.1159,-.0687,0;.6146,-.9339,0;-1.7407,-2.4985,0;
Duplicates	CHEMBL5185452
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185452.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185452.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185452.sdf