CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195518 (108577)

Formula C₁₂H₁₄N₂O₆S

MW 314.31

InChIKey HOKJXHGZPDVBLS-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -6.14

logP -2.538

PSA 189.32

MR 76.2008

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.48183

PM7_Total_Energy_ev -3982.18688

PM7_Electronic_Energy_ev -27483.97658

PM7_Dipole_Debye 19.7129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -2.454

PM7_COSMO_Area_square_ang 281.01

PM7_COSMO_Volue_cubic_ang 338.63

PM7_Electron_Affinity_ev 2.454

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 6.344

PM7_Global_Hardness_ev 3.172

PM7_Global_Softness_ev 0.31525851197982346

PM7_Chemical_Potential_ev -5.626

PM7_Electronigativity_ev 5.626

PM7_Back_Donation_Energy_ev -0.793

PM7_Electrophilicity_ev 4.9892616645649435

OPENEYE_Name (2~{S})-2-azaniumyl-3-[5-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanyl-3,4-dioxo-cyclohexa-1,5-dien-1-yl]propanoate

SMILES C1=C(C=C(C(=O)C1=O)SCC(C(=O)[O-])[NH3+])CC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)CSC1=CC(=CC(=O)C1=O)C[C@@H](C(=O)O)[NH3+]

InChI 1/C12H14N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7H,1,4,13-14H2,(H,17,18)(H,19,20)/f/h13-14H

InChI_3D 1S/C12H14N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7H,1,4,13-14H2,(H,17,18)(H,19,20)/p+2/t6-,7-/m0/s1

AuxInfo 1/1/N:9,1,2,10,3,11,12,5,4,6,7,8,13,14,17,18,15,19,16,20,21/E:(17,18)(19,20)/F:m/E:m/rA:35cCCCCCCCCCCCCN+N+O-O-OOOOSHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4s5;;;s3;;s7s9;s8s10;s11;s12;s7;s8;d5;d6;d7;d8;s4s10;s1;s2;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;1,-2,0;3.9666,1.8596,0;0,-1,0;2.5995,1.4976,0;0,-2,0;3.4641,.995,0;-1,-2,0;4.3286,.4925,0;1.5,-1.134,0;4.9666,1.8566,0;-1.735,2.0001,0;0,3.0104,0;1.5,-2.866,0;3.4692,2.7271,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;2.8508,1.9299,0;2.3483,1.0653,0;0,-2.5,0;3.2128,.5628,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;4.0774,.0602,0;4.5799,.9248,0;4.7609,.2412,0;

Duplicates ChEBI195518

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195518.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195518.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195518.sdf

Formula	C₁₂H₁₄N₂O₆S
MW	314.31
InChIKey	HOKJXHGZPDVBLS-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-6.14
logP	-2.538
PSA	189.32
MR	76.2008
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.48183
PM7_Total_Energy_ev	-3982.18688
PM7_Electronic_Energy_ev	-27483.97658
PM7_Dipole_Debye	19.7129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-2.454
PM7_COSMO_Area_square_ang	281.01
PM7_COSMO_Volue_cubic_ang	338.63
PM7_Electron_Affinity_ev	2.454
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	6.344
PM7_Global_Hardness_ev	3.172
PM7_Global_Softness_ev	0.31525851197982346
PM7_Chemical_Potential_ev	-5.626
PM7_Electronigativity_ev	5.626
PM7_Back_Donation_Energy_ev	-0.793
PM7_Electrophilicity_ev	4.9892616645649435
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[5-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanyl-3,4-dioxo-cyclohexa-1,5-dien-1-yl]propanoate
SMILES	C1=C(C=C(C(=O)C1=O)SCC(C(=O)[O-])[NH3+])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CSC1=CC(=CC(=O)C1=O)C[C@@H](C(=O)O)[NH3+]
InChI	1/C12H14N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7H,1,4,13-14H2,(H,17,18)(H,19,20)/f/h13-14H
InChI_3D	1S/C12H14N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7H,1,4,13-14H2,(H,17,18)(H,19,20)/p+2/t6-,7-/m0/s1
AuxInfo	1/1/N:9,1,2,10,3,11,12,5,4,6,7,8,13,14,17,18,15,19,16,20,21/E:(17,18)(19,20)/F:m/E:m/rA:35cCCCCCCCCCCCCN+N+O-O-OOOOSHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4s5;;;s3;;s7s9;s8s10;s11;s12;s7;s8;d5;d6;d7;d8;s4s10;s1;s2;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;1,-2,0;3.9666,1.8596,0;0,-1,0;2.5995,1.4976,0;0,-2,0;3.4641,.995,0;-1,-2,0;4.3286,.4925,0;1.5,-1.134,0;4.9666,1.8566,0;-1.735,2.0001,0;0,3.0104,0;1.5,-2.866,0;3.4692,2.7271,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;2.8508,1.9299,0;2.3483,1.0653,0;0,-2.5,0;3.2128,.5628,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;4.0774,.0602,0;4.5799,.9248,0;4.7609,.2412,0;
Duplicates	ChEBI195518
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195518.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195518.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195518.sdf