CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23064 (7407)

Formula C₁₀H₁₁NO₅S

MW 257.26

InChIKey YGBFLZPYDUKSPT-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.98

logP 0.1313

PSA 109.21

MR 63.1408

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.00129

PM7_Total_Energy_ev -3215.48616

PM7_Electronic_Energy_ev -19349.63719

PM7_Dipole_Debye 5.53603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.241

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 257.17

PM7_COSMO_Volue_cubic_ang 275.82

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 9.241

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -5.046

PM7_Electronigativity_ev 5.046

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 3.0348171632896306

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

SMILES C1(=C(CSC2N1C(=O)C2)COC(=O)C)C(=O)O

Canonical_SMILES CC(=O)OCC1=C(C(=O)O)N2[C@H](SC1)CC2=O

InChI 1/C10H11NO5S/c1-5(12)16-3-6-4-17-8-2-7(13)11(8)9(6)10(14)15/h8H,2-4H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C10H11NO5S/c1-5(12)16-3-6-4-17-8-2-7(13)11(8)9(6)10(14)15/h8H,2-4H2,1H3,(H,14,15)/t8-/m1/s1

AuxInfo 1/1/N:9,7,10,6,5,2,3,8,1,4,11,14,12,13,15,16,17/E:(14,15)/F:9,7,10,6,5,2,3,8,1,4,11,14,12,15,13,16,17/rA:28cCCCCCCCCCCNOOOOOSHHHHHHHHHHH/rB:d1;;s1;;s2;s3;s7;s5;s2;s1s3s8;d3;d4;d5;s4;s5s10;s6s8;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s15;/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;.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;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-3.2429,1.0058,0;-2.7429,1.5058,0;-1.8679,1.4885,0;2.3436,-2.9366,0;2.8449,-2.0713,0;3.0269,-2.7546,0;.6146,-.9339,0;1.1159,-.0687,0;-1.7407,-2.4985,0;

Duplicates ChEBI23064

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23064.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23064.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23064.sdf

Formula	C₁₀H₁₁NO₅S
MW	257.26
InChIKey	YGBFLZPYDUKSPT-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.98
logP	0.1313
PSA	109.21
MR	63.1408
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.00129
PM7_Total_Energy_ev	-3215.48616
PM7_Electronic_Energy_ev	-19349.63719
PM7_Dipole_Debye	5.53603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.241
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	257.17
PM7_COSMO_Volue_cubic_ang	275.82
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	9.241
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-5.046
PM7_Electronigativity_ev	5.046
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	3.0348171632896306
OPENEYE_Name	(6~{R})-3-(acetoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	C1(=C(CSC2N1C(=O)C2)COC(=O)C)C(=O)O
Canonical_SMILES	CC(=O)OCC1=C(C(=O)O)N2[C@H](SC1)CC2=O
InChI	1/C10H11NO5S/c1-5(12)16-3-6-4-17-8-2-7(13)11(8)9(6)10(14)15/h8H,2-4H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C10H11NO5S/c1-5(12)16-3-6-4-17-8-2-7(13)11(8)9(6)10(14)15/h8H,2-4H2,1H3,(H,14,15)/t8-/m1/s1
AuxInfo	1/1/N:9,7,10,6,5,2,3,8,1,4,11,14,12,13,15,16,17/E:(14,15)/F:9,7,10,6,5,2,3,8,1,4,11,14,12,15,13,16,17/rA:28cCCCCCCCCCCNOOOOOSHHHHHHHHHHH/rB:d1;;s1;;s2;s3;s7;s5;s2;s1s3s8;d3;d4;d5;s4;s5s10;s6s8;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s15;/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;.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;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-3.2429,1.0058,0;-2.7429,1.5058,0;-1.8679,1.4885,0;2.3436,-2.9366,0;2.8449,-2.0713,0;3.0269,-2.7546,0;.6146,-.9339,0;1.1159,-.0687,0;-1.7407,-2.4985,0;
Duplicates	ChEBI23064
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23064.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23064.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23064.sdf