CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI497734_p0 (108758)

Formula C₅H₁₂N₂O₂S

MW 164.22

InChIKey GHSJKUNUIHUPDF-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -4.31

logP 0.4908

PSA 114.64

MR 40.9266

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.65096

PM7_Total_Energy_ev -1916.1179

PM7_Electronic_Energy_ev -9283.36377

PM7_Dipole_Debye 3.33058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 196.23

PM7_COSMO_Volue_cubic_ang 198.13

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 2.5230837988826815

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

SMILES C(=O)(C(CSCCN)N)O

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

InChI 1/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/f/h8H

InChI_3D 1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9,10/E:(8,9)/F:2,3,4,5,1,6,7,9,8,10/rA:22cCCCCCNNOOSHHHHHHHHHHHH/rB:;s2;;s1s4;s2;s5;d1;s1;s3s4;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s9;/rC:;2.9641,-2.866,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;3.2141,-2.433,0;2.7141,-3.299,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;4.2631,-3.116,0;3.8301,-3.866,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates ChEBI497734_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000497500-0000497749/ChEBI497734_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000497500-0000497749/ChEBI497734_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000497500-0000497749/ChEBI497734_p0.sdf

Formula	C₅H₁₂N₂O₂S
MW	164.22
InChIKey	GHSJKUNUIHUPDF-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-4.31
logP	0.4908
PSA	114.64
MR	40.9266
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.65096
PM7_Total_Energy_ev	-1916.1179
PM7_Electronic_Energy_ev	-9283.36377
PM7_Dipole_Debye	3.33058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	196.23
PM7_COSMO_Volue_cubic_ang	198.13
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	2.5230837988826815
OPENEYE_Name	(2~{R})-2-amino-3-(2-aminoethylsulfanyl)propanoic acid
SMILES	C(=O)(C(CSCCN)N)O
Canonical_SMILES	N[C@H](C(=O)O)CSCCN
InChI	1/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9,10/E:(8,9)/F:2,3,4,5,1,6,7,9,8,10/rA:22cCCCCCNNOOSHHHHHHHHHHHH/rB:;s2;;s1s4;s2;s5;d1;s1;s3s4;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s9;/rC:;2.9641,-2.866,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;3.2141,-2.433,0;2.7141,-3.299,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;4.2631,-3.116,0;3.8301,-3.866,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	ChEBI497734_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000497500-0000497749/ChEBI497734_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000497500-0000497749/ChEBI497734_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000497500-0000497749/ChEBI497734_p0.sdf