CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47914_p0 (13863)

Formula C₈H₁₅NO₂S

MW 189.27

InChIKey ULHWZNASVJIOEM-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

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 -2.5

logP 1.798

PSA 88.62

MR 52.1662

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.29951

PM7_Total_Energy_ev -2139.10743

PM7_Electronic_Energy_ev -11697.30674

PM7_Dipole_Debye 3.7877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 227.99

PM7_COSMO_Volue_cubic_ang 243.08

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -4.441

PM7_Electronigativity_ev 4.441

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 2.309964980089014

OPENEYE_Name (2~{R})-2-amino-3-(3-methylbut-2-enylsulfanyl)propanoic acid

SMILES C(=C(C)C)CSCC(C(=O)O)N

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

InChI 1/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1

AuxInfo 1/1/N:4,5,1,6,7,2,8,3,9,10,11,12/E:(1,2)(10,11)/F:4,5,1,6,7,2,8,3,9,11,10,12/E:(1,2)/rA:27cCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:d1;;s2;s2;s1;;s3s7;s8;d3;s3;s6s7;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;/rC:;-.5,-.866,0;-2.5,4.3301,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-2,3.4641,0;-2.866,2.9641,0;-3.5,4.3301,0;-2,5.1962,0;-1,1.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-3.299,3.2141,0;-2.866,2.4641,0;-2.25,5.6292,0;

Duplicates ChEBI47914_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47914_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47914_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47914_p0.sdf

Formula	C₈H₁₅NO₂S
MW	189.27
InChIKey	ULHWZNASVJIOEM-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
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	-2.5
logP	1.798
PSA	88.62
MR	52.1662
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.29951
PM7_Total_Energy_ev	-2139.10743
PM7_Electronic_Energy_ev	-11697.30674
PM7_Dipole_Debye	3.7877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	227.99
PM7_COSMO_Volue_cubic_ang	243.08
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-4.441
PM7_Electronigativity_ev	4.441
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	2.309964980089014
OPENEYE_Name	(2~{R})-2-amino-3-(3-methylbut-2-enylsulfanyl)propanoic acid
SMILES	C(=C(C)C)CSCC(C(=O)O)N
Canonical_SMILES	CC(=CCSC[C@@H](C(=O)O)N)C
InChI	1/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
AuxInfo	1/1/N:4,5,1,6,7,2,8,3,9,10,11,12/E:(1,2)(10,11)/F:4,5,1,6,7,2,8,3,9,11,10,12/E:(1,2)/rA:27cCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:d1;;s2;s2;s1;;s3s7;s8;d3;s3;s6s7;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;/rC:;-.5,-.866,0;-2.5,4.3301,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-2,3.4641,0;-2.866,2.9641,0;-3.5,4.3301,0;-2,5.1962,0;-1,1.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-3.299,3.2141,0;-2.866,2.4641,0;-2.25,5.6292,0;
Duplicates	ChEBI47914_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47914_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47914_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47914_p0.sdf