CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16867_p0 (5965)

Formula C₅H₁₁NO₂S

MW 149.21

InChIKey FFEARJCKVFRZRR-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.93

logP 0.8517

PSA 88.62

MR 38.2192

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.00128

PM7_Total_Energy_ev -1716.70872

PM7_Electronic_Energy_ev -8094.36152

PM7_Dipole_Debye 2.55359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 180.14

PM7_COSMO_Volue_cubic_ang 184.2

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -4.4265

PM7_Electronigativity_ev 4.4265

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 2.261269734564339

OPENEYE_Name (2~{R})-2-amino-4-methylsulfanyl-butanoic acid

SMILES C(=O)(C(CCSC)N)O

Canonical_SMILES CSCC[C@H](C(=O)O)N

InChI 1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9/E:(7,8)/F:2,3,4,5,1,6,8,7,9/rA:20cCCCCCNOOSHHHHHHHHHHH/rB:;;s3;s1s3;s5;d1;s1;s2s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates ChEBI16867_p0;ChEBI192080_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16867_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16867_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16867_p0.sdf

Formula	C₅H₁₁NO₂S
MW	149.21
InChIKey	FFEARJCKVFRZRR-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.93
logP	0.8517
PSA	88.62
MR	38.2192
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.00128
PM7_Total_Energy_ev	-1716.70872
PM7_Electronic_Energy_ev	-8094.36152
PM7_Dipole_Debye	2.55359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	180.14
PM7_COSMO_Volue_cubic_ang	184.2
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-4.4265
PM7_Electronigativity_ev	4.4265
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	2.261269734564339
OPENEYE_Name	(2~{R})-2-amino-4-methylsulfanyl-butanoic acid
SMILES	C(=O)(C(CCSC)N)O
Canonical_SMILES	CSCC[C@H](C(=O)O)N
InChI	1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9/E:(7,8)/F:2,3,4,5,1,6,8,7,9/rA:20cCCCCCNOOSHHHHHHHHHHH/rB:;;s3;s1s3;s5;d1;s1;s2s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	ChEBI16867_p0;ChEBI192080_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16867_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16867_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16867_p0.sdf