CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178206_s0 (94344)

Formula C₆H₁₁NO₄S

MW 193.22

InChIKey VPMRTVGJLYJTNF-BVBTXPNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.41

logP -0.7427

PSA 125.43

MR 44.8203

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.64727

PM7_Total_Energy_ev -2430.51375

PM7_Electronic_Energy_ev -12515.36163

PM7_Dipole_Debye 2.42106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 210.71

PM7_COSMO_Volue_cubic_ang 221.86

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -4.9815

PM7_Electronigativity_ev 4.9815

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 2.9143091309453903

OPENEYE_Name (2~{R})-2-[[(2~{S})-2-hydroxypropanoyl]amino]-3-sulfanyl-propanoic acid

SMILES C(=O)(C(C)O)NC(C(=O)O)CS

Canonical_SMILES SC[C@@H](C(=O)O)NC(=O)[C@@H](O)C

InChI 1/C6H11NO4S/c1-3(8)5(9)7-4(2-12)6(10)11/h3-4,8,12H,2H2,1H3,(H,7,9)(H,10,11)/f/h7,10H

InChI_3D 1S/C6H11NO4S/c1-3(8)5(9)7-4(2-12)6(10)11/h3-4,8,12H,2H2,1H3,(H,7,9)(H,10,11)/t3-,4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,11,8,9,10,12/E:(10,11)/F:3,4,5,6,1,2,7,11,8,10,9,12/rA:23cCCCCCCNOOOOSHHHHHHHHHHH/rB:;;;s1s3;s2s4;s1s6;d1;d2;s2;s5;s4;s3;s3;s3;s4;s4;s5;s6;s7;s10;s11;s12;/rC:;-.866,2.2321,0;.366,-1.366,0;.5,2.5981,0;-.5,-.866,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-1.366,-.366,0;1,3.4641,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;.067,2.8481,0;.933,2.3481,0;-.75,-1.299,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;-1.799,-.616,0;.75,3.8971,0;

Duplicates ChEBI178206_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178206_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178206_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178206_s0.sdf

Formula	C₆H₁₁NO₄S
MW	193.22
InChIKey	VPMRTVGJLYJTNF-BVBTXPNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.41
logP	-0.7427
PSA	125.43
MR	44.8203
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.64727
PM7_Total_Energy_ev	-2430.51375
PM7_Electronic_Energy_ev	-12515.36163
PM7_Dipole_Debye	2.42106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	210.71
PM7_COSMO_Volue_cubic_ang	221.86
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-4.9815
PM7_Electronigativity_ev	4.9815
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	2.9143091309453903
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2-hydroxypropanoyl]amino]-3-sulfanyl-propanoic acid
SMILES	C(=O)(C(C)O)NC(C(=O)O)CS
Canonical_SMILES	SC[C@@H](C(=O)O)NC(=O)[C@@H](O)C
InChI	1/C6H11NO4S/c1-3(8)5(9)7-4(2-12)6(10)11/h3-4,8,12H,2H2,1H3,(H,7,9)(H,10,11)/f/h7,10H
InChI_3D	1S/C6H11NO4S/c1-3(8)5(9)7-4(2-12)6(10)11/h3-4,8,12H,2H2,1H3,(H,7,9)(H,10,11)/t3-,4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,11,8,9,10,12/E:(10,11)/F:3,4,5,6,1,2,7,11,8,10,9,12/rA:23cCCCCCCNOOOOSHHHHHHHHHHH/rB:;;;s1s3;s2s4;s1s6;d1;d2;s2;s5;s4;s3;s3;s3;s4;s4;s5;s6;s7;s10;s11;s12;/rC:;-.866,2.2321,0;.366,-1.366,0;.5,2.5981,0;-.5,-.866,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-1.366,-.366,0;1,3.4641,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;.067,2.8481,0;.933,2.3481,0;-.75,-1.299,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;-1.799,-.616,0;.75,3.8971,0;
Duplicates	ChEBI178206_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178206_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178206_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178206_s0.sdf