CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194358 (107606)

Formula C₅H₉NO₄S

MW 179.19

InChIKey UDRNLIPAONYIBJ-HJYFZBQUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.4

logP 0.1728

PSA 111.93

MR 40.0853

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.2789

PM7_Total_Energy_ev -2280.27486

PM7_Electronic_Energy_ev -10825.98891

PM7_Dipole_Debye 3.86999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 195.58

PM7_COSMO_Volue_cubic_ang 199.53

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 2.6449923782339364

OPENEYE_Name (2~{R})-2-acetamido-3-hydroxysulfanyl-propanoic acid

SMILES C(=O)(C)NC(C(=O)O)CSO

Canonical_SMILES CC(=O)N[C@H](C(=O)O)CSO

InChI 1/C5H9NO4S/c1-3(7)6-4(2-11-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/f/h6,8H

InChI_3D 1S/C5H9NO4S/c1-3(7)6-4(2-11-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1

AuxInfo 1/1/N:3,4,1,5,2,6,7,8,9,10,11/E:(8,9)/F:3,4,1,5,2,6,7,9,8,10,11/rA:20cCCCCCNOOOOSHHHHHHHHH/rB:;s1;;s2s4;s1s5;d1;d2;s2;;s4s10;s3;s3;s3;s4;s4;s5;s6;s9;s10;/rC:;-.866,2.2321,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;.5,4.3301,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;.75,4.7631,0;

Duplicates ChEBI194358

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194358.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194358.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194358.sdf

Formula	C₅H₉NO₄S
MW	179.19
InChIKey	UDRNLIPAONYIBJ-HJYFZBQUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.4
logP	0.1728
PSA	111.93
MR	40.0853
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.2789
PM7_Total_Energy_ev	-2280.27486
PM7_Electronic_Energy_ev	-10825.98891
PM7_Dipole_Debye	3.86999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	195.58
PM7_COSMO_Volue_cubic_ang	199.53
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	2.6449923782339364
OPENEYE_Name	(2~{R})-2-acetamido-3-hydroxysulfanyl-propanoic acid
SMILES	C(=O)(C)NC(C(=O)O)CSO
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)CSO
InChI	1/C5H9NO4S/c1-3(7)6-4(2-11-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/f/h6,8H
InChI_3D	1S/C5H9NO4S/c1-3(7)6-4(2-11-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
AuxInfo	1/1/N:3,4,1,5,2,6,7,8,9,10,11/E:(8,9)/F:3,4,1,5,2,6,7,9,8,10,11/rA:20cCCCCCNOOOOSHHHHHHHHH/rB:;s1;;s2s4;s1s5;d1;d2;s2;;s4s10;s3;s3;s3;s4;s4;s5;s6;s9;s10;/rC:;-.866,2.2321,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;.5,4.3301,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;.75,4.7631,0;
Duplicates	ChEBI194358
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194358.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194358.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194358.sdf