CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI486417 (108751)

Formula C₁₀H₁₉NO₃S

MW 233.33

InChIKey OFOFOJMLEBUWJQ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.1802

PSA 91.7

MR 62.1385

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.50971

PM7_Total_Energy_ev -2734.97161

PM7_Electronic_Energy_ev -16596.65763

PM7_Dipole_Debye 5.53568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.447

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 277.14

PM7_COSMO_Volue_cubic_ang 297.58

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 9.447

PM7_Energy_Gap_ev 8.621

PM7_Global_Hardness_ev 4.3105

PM7_Global_Softness_ev 0.23199164830066119

PM7_Chemical_Potential_ev -5.1365

PM7_Electronigativity_ev 5.1365

PM7_Back_Donation_Energy_ev -1.077625

PM7_Electrophilicity_ev 3.060391166917991

OPENEYE_Name ~{S}-(2-acetamidoethyl) (2~{S},3~{R})-3-hydroxy-2-methyl-pentanethioate

SMILES C(=O)(C)NCCSC(=O)C(C)C(CC)O

Canonical_SMILES CC[C@H]([C@@H](C(=O)SCCNC(=O)C)C)O

InChI 1/C10H19NO3S/c1-4-9(13)7(2)10(14)15-6-5-11-8(3)12/h7,9,13H,4-6H2,1-3H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H19NO3S/c1-4-9(13)7(2)10(14)15-6-5-11-8(3)12/h7,9,13H,4-6H2,1-3H3,(H,11,12)/t7-,9+/m0/s1

AuxInfo 1/1/N:4,5,3,6,7,8,9,1,10,2,11,12,14,13,15/F:m/rA:34cCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s4;;s7;s2s5;s6s9;s1s7;d1;d2;s10;s2s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;/rC:;-4,0,0;-.5,-.866,0;-5,3,0;-5,-1,0;-5,2,0;-1.5,.866,0;-2.5,.866,0;-5,0,0;-5,1,0;-.5,.866,0;1,0,0;-3.5,-.866,0;-6,1,0;-3.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.5,3,0;-5.5,3,0;-5,3.5,0;-4.5,-1,0;-5.5,-1,0;-5,-1.5,0;-5.5,2,0;-4.5,2,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;-2.5,1.366,0;-5.5,0,0;-4.5,1,0;-.25,1.299,0;-6.25,1.433,0;

Duplicates ChEBI486417

mol2_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000486250-0000486499/ChEBI486417.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000486250-0000486499/ChEBI486417.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000486250-0000486499/ChEBI486417.sdf

Formula	C₁₀H₁₉NO₃S
MW	233.33
InChIKey	OFOFOJMLEBUWJQ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.1802
PSA	91.7
MR	62.1385
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.50971
PM7_Total_Energy_ev	-2734.97161
PM7_Electronic_Energy_ev	-16596.65763
PM7_Dipole_Debye	5.53568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.447
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	277.14
PM7_COSMO_Volue_cubic_ang	297.58
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	9.447
PM7_Energy_Gap_ev	8.621
PM7_Global_Hardness_ev	4.3105
PM7_Global_Softness_ev	0.23199164830066119
PM7_Chemical_Potential_ev	-5.1365
PM7_Electronigativity_ev	5.1365
PM7_Back_Donation_Energy_ev	-1.077625
PM7_Electrophilicity_ev	3.060391166917991
OPENEYE_Name	~{S}-(2-acetamidoethyl) (2~{S},3~{R})-3-hydroxy-2-methyl-pentanethioate
SMILES	C(=O)(C)NCCSC(=O)C(C)C(CC)O
Canonical_SMILES	CC[C@H]([C@@H](C(=O)SCCNC(=O)C)C)O
InChI	1/C10H19NO3S/c1-4-9(13)7(2)10(14)15-6-5-11-8(3)12/h7,9,13H,4-6H2,1-3H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H19NO3S/c1-4-9(13)7(2)10(14)15-6-5-11-8(3)12/h7,9,13H,4-6H2,1-3H3,(H,11,12)/t7-,9+/m0/s1
AuxInfo	1/1/N:4,5,3,6,7,8,9,1,10,2,11,12,14,13,15/F:m/rA:34cCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s4;;s7;s2s5;s6s9;s1s7;d1;d2;s10;s2s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;/rC:;-4,0,0;-.5,-.866,0;-5,3,0;-5,-1,0;-5,2,0;-1.5,.866,0;-2.5,.866,0;-5,0,0;-5,1,0;-.5,.866,0;1,0,0;-3.5,-.866,0;-6,1,0;-3.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.5,3,0;-5.5,3,0;-5,3.5,0;-4.5,-1,0;-5.5,-1,0;-5,-1.5,0;-5.5,2,0;-4.5,2,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;-2.5,1.366,0;-5.5,0,0;-4.5,1,0;-.25,1.299,0;-6.25,1.433,0;
Duplicates	ChEBI486417
mol2_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000486250-0000486499/ChEBI486417.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000486250-0000486499/ChEBI486417.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000486250-0000486499/ChEBI486417.sdf