CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31637_p0 (9627)

Formula C₆H₁₃NO₃S

MW 179.23

InChIKey KINWYTAUPKOPCQ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.93

logP 0.2142

PSA 108.85

MR 44.188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.85512

PM7_Total_Energy_ev -2161.70075

PM7_Electronic_Energy_ev -10557.22408

PM7_Dipole_Debye 4.32661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 213.26

PM7_COSMO_Volue_cubic_ang 214.77

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -4.5985

PM7_Electronigativity_ev 4.5985

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 2.4746872147454653

OPENEYE_Name (2~{R})-2-amino-3-(3-hydroxypropylsulfanyl)propanoic acid

SMILES C(=O)(C(CSCCCO)N)O

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

InChI 1/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/f/h9H

InChI_3D 1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,10,8,9,11/E:(9,10)/F:2,3,4,5,6,1,7,10,9,8,11/rA:24cCCCCCCNOOOSHHHHHHHHHHHHH/rB:;s2;s2;;s1s5;s6;d1;s1;s3;s4s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s9;s10;/rC:;2.9641,-2.866,0;3.8301,-3.366,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;4.6962,-3.866,0;1.2321,-1.866,0;2.7141,-3.299,0;3.2141,-2.433,0;4.0801,-2.933,0;3.5801,-3.799,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;5.1292,-3.616,0;

Duplicates ChEBI31637_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31637_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31637_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31637_p0.sdf

Formula	C₆H₁₃NO₃S
MW	179.23
InChIKey	KINWYTAUPKOPCQ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.93
logP	0.2142
PSA	108.85
MR	44.188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.85512
PM7_Total_Energy_ev	-2161.70075
PM7_Electronic_Energy_ev	-10557.22408
PM7_Dipole_Debye	4.32661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	213.26
PM7_COSMO_Volue_cubic_ang	214.77
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-4.5985
PM7_Electronigativity_ev	4.5985
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	2.4746872147454653
OPENEYE_Name	(2~{R})-2-amino-3-(3-hydroxypropylsulfanyl)propanoic acid
SMILES	C(=O)(C(CSCCCO)N)O
Canonical_SMILES	OCCCSC[C@@H](C(=O)O)N
InChI	1/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/f/h9H
InChI_3D	1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,10,8,9,11/E:(9,10)/F:2,3,4,5,6,1,7,10,9,8,11/rA:24cCCCCCCNOOOSHHHHHHHHHHHHH/rB:;s2;s2;;s1s5;s6;d1;s1;s3;s4s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s9;s10;/rC:;2.9641,-2.866,0;3.8301,-3.366,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;4.6962,-3.866,0;1.2321,-1.866,0;2.7141,-3.299,0;3.2141,-2.433,0;4.0801,-2.933,0;3.5801,-3.799,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;5.1292,-3.616,0;
Duplicates	ChEBI31637_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31637_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31637_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31637_p0.sdf