CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178337_s0_p0 (94467)

Formula C₆H₁₁NO₂S₂

MW 193.28

InChIKey WYQZZUUUOXNSCS-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 6

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 -1.97

logP 1.666

PSA 113.92

MR 50.1432

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.42903

PM7_Total_Energy_ev -2015.75208

PM7_Electronic_Energy_ev -10042.22967

PM7_Dipole_Debye 1.91338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 214.34

PM7_COSMO_Volue_cubic_ang 231.27

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -5.1435

PM7_Electronigativity_ev 5.1435

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 3.3449983879125047

OPENEYE_Name (2~{S})-3-(allyldisulfanyl)-2-amino-propanoic acid

SMILES C=CCSSCC(C(=O)O)N

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

InChI 1/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/f/h8H

InChI_3D 1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m1/s1

AuxInfo 1/1/N:1,2,4,5,6,3,7,8,9,10,11/E:(8,9)/F:1,2,4,5,6,3,7,9,8,10,11/rA:22cCCCCCCNOOSSHHHHHHHHHHH/rB:d1;;s2;;s3s5;s6;d3;s3;s4;s5s10;s1;s1;s2;s4;s4;s5;s5;s6;s7;s7;s9;/rC:;1,0,0;4.5,4.3301,0;1.5,.866,0;3.5,2.5981,0;4,3.4641,0;3.134,3.9641,0;4,5.1962,0;5.5,4.3301,0;2,1.7321,0;3,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;3.067,2.8481,0;3.933,2.3481,0;4.433,3.2141,0;3.134,4.4641,0;2.701,3.7141,0;5.75,4.7631,0;

Duplicates ChEBI178337_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178337_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178337_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178337_s0_p0.sdf

Formula	C₆H₁₁NO₂S₂
MW	193.28
InChIKey	WYQZZUUUOXNSCS-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	6
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	-1.97
logP	1.666
PSA	113.92
MR	50.1432
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.42903
PM7_Total_Energy_ev	-2015.75208
PM7_Electronic_Energy_ev	-10042.22967
PM7_Dipole_Debye	1.91338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	214.34
PM7_COSMO_Volue_cubic_ang	231.27
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-5.1435
PM7_Electronigativity_ev	5.1435
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	3.3449983879125047
OPENEYE_Name	(2~{S})-3-(allyldisulfanyl)-2-amino-propanoic acid
SMILES	C=CCSSCC(C(=O)O)N
Canonical_SMILES	N[C@@H](C(=O)O)CSSCC=C
InChI	1/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m1/s1
AuxInfo	1/1/N:1,2,4,5,6,3,7,8,9,10,11/E:(8,9)/F:1,2,4,5,6,3,7,9,8,10,11/rA:22cCCCCCCNOOSSHHHHHHHHHHH/rB:d1;;s2;;s3s5;s6;d3;s3;s4;s5s10;s1;s1;s2;s4;s4;s5;s5;s6;s7;s7;s9;/rC:;1,0,0;4.5,4.3301,0;1.5,.866,0;3.5,2.5981,0;4,3.4641,0;3.134,3.9641,0;4,5.1962,0;5.5,4.3301,0;2,1.7321,0;3,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;3.067,2.8481,0;3.933,2.3481,0;4.433,3.2141,0;3.134,4.4641,0;2.701,3.7141,0;5.75,4.7631,0;
Duplicates	ChEBI178337_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178337_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178337_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178337_s0_p0.sdf