CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2596_s0_p0_t0 (682)

Formula C₆H₁₁NO₃S

MW 177.22

InChIKey XUHLIQGRKRUKPH-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 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -4.36

logP 0.899

PSA 99.6

MR 43.2387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.10443

PM7_Total_Energy_ev -2133.48145

PM7_Electronic_Energy_ev -10427.17277

PM7_Dipole_Debye 4.39477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev 0.192

PM7_COSMO_Area_square_ang 205.77

PM7_COSMO_Volue_cubic_ang 210.28

PM7_Electron_Affinity_ev -0.192

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 8.941

PM7_Global_Hardness_ev 4.4705

PM7_Global_Softness_ev 0.2236886254333967

PM7_Chemical_Potential_ev -4.2785

PM7_Electronigativity_ev 4.2785

PM7_Back_Donation_Energy_ev -1.117625

PM7_Electrophilicity_ev 2.0473730287439884

OPENEYE_Name (2~{R})-3-[(~{S})-allylsulfinyl]-2-amino-propanoic acid

SMILES C=CCS(=O)CC(C(=O)O)N

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

InChI 1/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/f/h8H

InChI_3D 1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1

AuxInfo 1/1/N:1,2,4,5,6,3,7,8,10,9,11/E:(8,9)/F:1,2,4,5,6,3,7,10,8,9,11/rA:22cCCCCCCNOOOSHHHHHHHHHHH/rB:d1;;s2;;s3s5;s6;d3;;s3;s4s5d9;s1;s1;s2;s4;s4;s5;s5;s6;s7;s7;s10;/rC:;1,0,0;.134,2.9641,0;1.5,.866,0;1.5,2.5981,0;1,3.4641,0;.5,4.3301,0;-.7321,3.4641,0;3,1.7321,0;.134,1.9641,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;1.933,2.8481,0;1.067,2.3481,0;1.433,3.7141,0;0,4.3301,0;.75,4.7631,0;-.299,1.7141,0;

Duplicates ChEBI2596_s0_p0_t0;ChEBI173816_s0_p0_t0;ChEBI182413_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2596_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2596_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2596_s0_p0_t0.sdf

Formula	C₆H₁₁NO₃S
MW	177.22
InChIKey	XUHLIQGRKRUKPH-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	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-4.36
logP	0.899
PSA	99.6
MR	43.2387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.10443
PM7_Total_Energy_ev	-2133.48145
PM7_Electronic_Energy_ev	-10427.17277
PM7_Dipole_Debye	4.39477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	0.192
PM7_COSMO_Area_square_ang	205.77
PM7_COSMO_Volue_cubic_ang	210.28
PM7_Electron_Affinity_ev	-0.192
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	8.941
PM7_Global_Hardness_ev	4.4705
PM7_Global_Softness_ev	0.2236886254333967
PM7_Chemical_Potential_ev	-4.2785
PM7_Electronigativity_ev	4.2785
PM7_Back_Donation_Energy_ev	-1.117625
PM7_Electrophilicity_ev	2.0473730287439884
OPENEYE_Name	(2~{R})-3-[(~{S})-allylsulfinyl]-2-amino-propanoic acid
SMILES	C=CCS(=O)CC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)C[S@@](=O)CC=C
InChI	1/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1
AuxInfo	1/1/N:1,2,4,5,6,3,7,8,10,9,11/E:(8,9)/F:1,2,4,5,6,3,7,10,8,9,11/rA:22cCCCCCCNOOOSHHHHHHHHHHH/rB:d1;;s2;;s3s5;s6;d3;;s3;s4s5d9;s1;s1;s2;s4;s4;s5;s5;s6;s7;s7;s10;/rC:;1,0,0;.134,2.9641,0;1.5,.866,0;1.5,2.5981,0;1,3.4641,0;.5,4.3301,0;-.7321,3.4641,0;3,1.7321,0;.134,1.9641,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;1.933,2.8481,0;1.067,2.3481,0;1.433,3.7141,0;0,4.3301,0;.75,4.7631,0;-.299,1.7141,0;
Duplicates	ChEBI2596_s0_p0_t0;ChEBI173816_s0_p0_t0;ChEBI182413_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2596_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2596_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2596_s0_p0_t0.sdf