CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179369_s0_p0 (95367)

Formula C₆H₁₁NO₂S

MW 161.22

InChIKey HYGGRRPFVXHQQW-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 5

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 -2.97

logP 1.3654

PSA 88.62

MR 42.5522

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.67607

PM7_Total_Energy_ev -1839.01665

PM7_Electronic_Energy_ev -8754.7061

PM7_Dipole_Debye 2.66568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.446

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 195.09

PM7_COSMO_Volue_cubic_ang 196.88

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 8.446

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.276

PM7_Electronigativity_ev 4.276

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.192347242206235

OPENEYE_Name (2~{S})-2-amino-3-[(~{Z})-prop-1-enyl]sulfanyl-propanoic acid

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

Canonical_SMILES C/C=CSC[C@H](C(=O)O)N

InChI 1/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2-/t5-/m1/s1

AuxInfo 1/1/N:4,1,2,5,6,3,7,8,9,10/E:(8,9)/F:4,1,2,5,6,3,7,9,8,10/rA:21cCCCCCCNOOSHHHHHHHHHHH/rB:w1;;s1;;s3s5;s6;d3;s3;s2s5;s1;s2;s4;s4;s4;s5;s5;s6;s7;s7;s9;/rC:;-.5,-.866,0;-.134,-3.9641,0;-.5,.866,0;-.5,-2.5981,0;-1,-3.4641,0;-1.5,-4.3301,0;-.134,-4.9641,0;.7321,-3.4641,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.433,-3.2141,0;-1.25,-4.7631,0;-2,-4.3301,0;1.1651,-3.7141,0;

Duplicates ChEBI179369_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179369_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179369_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179369_s0_p0.sdf

Formula	C₆H₁₁NO₂S
MW	161.22
InChIKey	HYGGRRPFVXHQQW-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	5
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	-2.97
logP	1.3654
PSA	88.62
MR	42.5522
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.67607
PM7_Total_Energy_ev	-1839.01665
PM7_Electronic_Energy_ev	-8754.7061
PM7_Dipole_Debye	2.66568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.446
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	195.09
PM7_COSMO_Volue_cubic_ang	196.88
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	8.446
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.276
PM7_Electronigativity_ev	4.276
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.192347242206235
OPENEYE_Name	(2~{S})-2-amino-3-[(~{Z})-prop-1-enyl]sulfanyl-propanoic acid
SMILES	C(=CSCC(C(=O)O)N)C
Canonical_SMILES	C/C=CSC[C@H](C(=O)O)N
InChI	1/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2-/t5-/m1/s1
AuxInfo	1/1/N:4,1,2,5,6,3,7,8,9,10/E:(8,9)/F:4,1,2,5,6,3,7,9,8,10/rA:21cCCCCCCNOOSHHHHHHHHHHH/rB:w1;;s1;;s3s5;s6;d3;s3;s2s5;s1;s2;s4;s4;s4;s5;s5;s6;s7;s7;s9;/rC:;-.5,-.866,0;-.134,-3.9641,0;-.5,.866,0;-.5,-2.5981,0;-1,-3.4641,0;-1.5,-4.3301,0;-.134,-4.9641,0;.7321,-3.4641,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.433,-3.2141,0;-1.25,-4.7631,0;-2,-4.3301,0;1.1651,-3.7141,0;
Duplicates	ChEBI179369_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179369_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179369_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179369_s0_p0.sdf