CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189881 (2532023)

Formula C₁₁H₁₃NO₆S

MW 287.29

InChIKey VBHGLWPMGRSASA-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.19

logP -0.2438

PSA 118.44

MR 69.0328

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.33114

PM7_Total_Energy_ev -3659.9842

PM7_Electronic_Energy_ev -23225.87173

PM7_Dipole_Debye 6.08481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 284.92

PM7_COSMO_Volue_cubic_ang 311.12

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -5.099

PM7_Electronigativity_ev 5.099

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 3.095951536080019

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

SMILES C1(=C(CSC2N1C(=O)C2OC)COC(=O)C)C(=O)O

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

InChI 1/C11H13NO6S/c1-5(13)18-3-6-4-19-10-8(17-2)9(14)12(10)7(6)11(15)16/h8,10H,3-4H2,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C11H13NO6S/c1-5(13)18-3-6-4-19-10-8(17-2)9(14)12(10)7(6)11(15)16/h8,10H,3-4H2,1-2H3,(H,15,16)/t8-,10+/m0/s1

AuxInfo 1/1/N:9,10,11,6,5,2,1,7,3,8,4,12,15,13,14,16,18,17,19/E:(15,16)/F:9,10,11,6,5,2,1,7,3,8,4,12,15,13,16,14,18,17,19/rA:32cCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHH/rB:d1;;s1;;s2;s3;s7;s5;;s2;s1s3s8;d3;d4;d5;s4;s5s11;s7s10;s6s8;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s16;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;1.729,-2.0026,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;2.5943,-2.504,0;-2.7429,3.0058,0;.8653,-.5013,0;-1.7375,.0003,0;-3.45,-.7068,0;-.0079,-2.0011,0;.8622,-2.5013,0;-1.7399,-1.9985,0;1.7305,-1.0026,0;-2.7429,2.0058,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-3.2429,1.0058,0;-1.8679,1.4885,0;2.3436,-2.9366,0;2.8449,-2.0713,0;3.0269,-2.7546,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;.6146,-.9339,0;1.1159,-.0687,0;-1.7407,-2.4985,0;

Duplicates CHEMBL5189881

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189881.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189881.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189881.sdf

Formula	C₁₁H₁₃NO₆S
MW	287.29
InChIKey	VBHGLWPMGRSASA-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.19
logP	-0.2438
PSA	118.44
MR	69.0328
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.33114
PM7_Total_Energy_ev	-3659.9842
PM7_Electronic_Energy_ev	-23225.87173
PM7_Dipole_Debye	6.08481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	284.92
PM7_COSMO_Volue_cubic_ang	311.12
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-5.099
PM7_Electronigativity_ev	5.099
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	3.095951536080019
OPENEYE_Name	(6~{R},7~{S})-3-(acetoxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	C1(=C(CSC2N1C(=O)C2OC)COC(=O)C)C(=O)O
Canonical_SMILES	CO[C@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)C
InChI	1/C11H13NO6S/c1-5(13)18-3-6-4-19-10-8(17-2)9(14)12(10)7(6)11(15)16/h8,10H,3-4H2,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C11H13NO6S/c1-5(13)18-3-6-4-19-10-8(17-2)9(14)12(10)7(6)11(15)16/h8,10H,3-4H2,1-2H3,(H,15,16)/t8-,10+/m0/s1
AuxInfo	1/1/N:9,10,11,6,5,2,1,7,3,8,4,12,15,13,14,16,18,17,19/E:(15,16)/F:9,10,11,6,5,2,1,7,3,8,4,12,15,13,16,14,18,17,19/rA:32cCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHH/rB:d1;;s1;;s2;s3;s7;s5;;s2;s1s3s8;d3;d4;d5;s4;s5s11;s7s10;s6s8;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s16;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;1.729,-2.0026,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;2.5943,-2.504,0;-2.7429,3.0058,0;.8653,-.5013,0;-1.7375,.0003,0;-3.45,-.7068,0;-.0079,-2.0011,0;.8622,-2.5013,0;-1.7399,-1.9985,0;1.7305,-1.0026,0;-2.7429,2.0058,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-3.2429,1.0058,0;-1.8679,1.4885,0;2.3436,-2.9366,0;2.8449,-2.0713,0;3.0269,-2.7546,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;.6146,-.9339,0;1.1159,-.0687,0;-1.7407,-2.4985,0;
Duplicates	CHEMBL5189881
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189881.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189881.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189881.sdf