CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47914_p7 (13864)

Formula C₈H₁₅NO₂S

MW 189.27

InChIKey ULHWZNASVJIOEM-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.79

logP 0.3809

PSA 90.24

MR 53.4239

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.30124

PM7_Total_Energy_ev -2138.0242

PM7_Electronic_Energy_ev -11741.94993

PM7_Dipole_Debye 10.79132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -0.796

PM7_COSMO_Area_square_ang 226.65

PM7_COSMO_Volue_cubic_ang 239.81

PM7_Electron_Affinity_ev 0.796

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 2.9605867444643925

OPENEYE_Name (2~{R})-2-azaniumyl-3-(3-methylbut-2-enylsulfanyl)propanoate

SMILES C(=C(C)C)CSCC(C(=O)[O-])[NH3+]

Canonical_SMILES CC(=CCSC[C@@H](C(=O)O)[NH3+])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/h9H

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)/p+1/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:m/E:m/rA:27cCCCCCCCCN+OO-SHHHHHHHHHHHHHHH/rB:d1;;s2;s2;s1;;s3s7;s8;d3;s3;s6s7;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;/rC:;-.5,-.866,0;-1.134,3.9641,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;-.2679,3.4641,0;-1.134,4.9641,0;-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;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.433,3.2141,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;

Duplicates ChEBI47914_p7;ChEBI136985

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47914_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47914_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47914_p7.sdf

Formula	C₈H₁₅NO₂S
MW	189.27
InChIKey	ULHWZNASVJIOEM-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.79
logP	0.3809
PSA	90.24
MR	53.4239
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.30124
PM7_Total_Energy_ev	-2138.0242
PM7_Electronic_Energy_ev	-11741.94993
PM7_Dipole_Debye	10.79132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-0.796
PM7_COSMO_Area_square_ang	226.65
PM7_COSMO_Volue_cubic_ang	239.81
PM7_Electron_Affinity_ev	0.796
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	2.9605867444643925
OPENEYE_Name	(2~{R})-2-azaniumyl-3-(3-methylbut-2-enylsulfanyl)propanoate
SMILES	C(=C(C)C)CSCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CC(=CCSC[C@@H](C(=O)O)[NH3+])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/h9H
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)/p+1/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:m/E:m/rA:27cCCCCCCCCN+OO-SHHHHHHHHHHHHHHH/rB:d1;;s2;s2;s1;;s3s7;s8;d3;s3;s6s7;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;/rC:;-.5,-.866,0;-1.134,3.9641,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;-.2679,3.4641,0;-1.134,4.9641,0;-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;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.433,3.2141,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;
Duplicates	ChEBI47914_p7;ChEBI136985
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47914_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47914_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47914_p7.sdf