CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189718 (103867)

Formula C₈H₁₃NO₃S

MW 203.26

InChIKey LKRAEHUDIUJBSF-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP 0.8858

PSA 91.7

MR 52.4605

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.68104

PM7_Total_Energy_ev -2407.31925

PM7_Electronic_Energy_ev -12980.02444

PM7_Dipole_Debye 2.30028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -0.159

PM7_COSMO_Area_square_ang 239.02

PM7_COSMO_Volue_cubic_ang 246.85

PM7_Electron_Affinity_ev 0.159

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 8.58

PM7_Global_Hardness_ev 4.29

PM7_Global_Softness_ev 0.2331002331002331

PM7_Chemical_Potential_ev -4.449

PM7_Electronigativity_ev 4.449

PM7_Back_Donation_Energy_ev -1.0725

PM7_Electrophilicity_ev 2.3069465034965035

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

SMILES C=CCSCC(C(=O)O)NC(=O)C

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

InChI 1/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1

AuxInfo 1/1/N:1,5,2,6,7,3,8,4,9,10,11,12,13/E:(11,12)/F:1,5,2,6,7,3,8,4,9,10,12,11,13/rA:26cCCCCCCCCNOOOSHHHHHHHHHHHHH/rB:d1;;;s3;s2;;s4s7;s3s8;d3;d4;s4;s6s7;s1;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s9;s12;/rC:;1,0,0;3,5.1962,0;3.866,2.9641,0;3.5,6.0622,0;1.5,.866,0;2.5,2.5981,0;3,3.4641,0;3.5,4.3301,0;2,5.1962,0;3.866,1.9641,0;4.7321,3.4641,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.933,5.8122,0;3.067,6.3122,0;3.75,6.4952,0;1.067,1.116,0;1.933,.616,0;2.933,2.3481,0;2.067,2.8481,0;2.567,3.7141,0;4,4.3301,0;5.1651,3.2141,0;

Duplicates ChEBI189718

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189718.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189718.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189718.sdf

Formula	C₈H₁₃NO₃S
MW	203.26
InChIKey	LKRAEHUDIUJBSF-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	0.8858
PSA	91.7
MR	52.4605
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.68104
PM7_Total_Energy_ev	-2407.31925
PM7_Electronic_Energy_ev	-12980.02444
PM7_Dipole_Debye	2.30028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-0.159
PM7_COSMO_Area_square_ang	239.02
PM7_COSMO_Volue_cubic_ang	246.85
PM7_Electron_Affinity_ev	0.159
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	8.58
PM7_Global_Hardness_ev	4.29
PM7_Global_Softness_ev	0.2331002331002331
PM7_Chemical_Potential_ev	-4.449
PM7_Electronigativity_ev	4.449
PM7_Back_Donation_Energy_ev	-1.0725
PM7_Electrophilicity_ev	2.3069465034965035
OPENEYE_Name	(2~{R})-2-acetamido-3-allylsulfanyl-propanoic acid
SMILES	C=CCSCC(C(=O)O)NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)CSCC=C
InChI	1/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1
AuxInfo	1/1/N:1,5,2,6,7,3,8,4,9,10,11,12,13/E:(11,12)/F:1,5,2,6,7,3,8,4,9,10,12,11,13/rA:26cCCCCCCCCNOOOSHHHHHHHHHHHHH/rB:d1;;;s3;s2;;s4s7;s3s8;d3;d4;s4;s6s7;s1;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s9;s12;/rC:;1,0,0;3,5.1962,0;3.866,2.9641,0;3.5,6.0622,0;1.5,.866,0;2.5,2.5981,0;3,3.4641,0;3.5,4.3301,0;2,5.1962,0;3.866,1.9641,0;4.7321,3.4641,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.933,5.8122,0;3.067,6.3122,0;3.75,6.4952,0;1.067,1.116,0;1.933,.616,0;2.933,2.3481,0;2.067,2.8481,0;2.567,3.7141,0;4,4.3301,0;5.1651,3.2141,0;
Duplicates	ChEBI189718
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189718.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189718.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189718.sdf