CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22050_p0 (7383)

Formula C₅H₁₀N₂O₃S

MW 178.21

InChIKey WMPKHEXZYFWEEW-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.48

logP 0.0174

PSA 131.71

MR 41.1266

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.95318

PM7_Total_Energy_ev -2184.46707

PM7_Electronic_Energy_ev -10427.1748

PM7_Dipole_Debye 1.69557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.773

PM7_LUMO_Energy_ev -1.203

PM7_COSMO_Area_square_ang 198.93

PM7_COSMO_Volue_cubic_ang 201.67

PM7_Electron_Affinity_ev 1.203

PM7_Ionization_Energy_ev 9.773

PM7_Energy_Gap_ev 8.57

PM7_Global_Hardness_ev 4.285

PM7_Global_Softness_ev 0.23337222870478413

PM7_Chemical_Potential_ev -5.488

PM7_Electronigativity_ev 5.488

PM7_Back_Donation_Energy_ev -1.07125

PM7_Electrophilicity_ev 3.514369194865811

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

SMILES C(=O)(C(CSC(=O)CN)N)O

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

InChI 1/C5H10N2O3S/c6-1-4(8)11-2-3(7)5(9)10/h3H,1-2,6-7H2,(H,9,10)/f/h9H

InChI_3D 1S/C5H10N2O3S/c6-1-4(8)11-2-3(7)5(9)10/h3H,1-2,6-7H2,(H,9,10)/t3-/m0/s1

AuxInfo 1/1/N:3,4,5,2,1,6,7,9,8,10,11/E:(9,10)/F:3,4,5,2,1,6,7,9,10,8,11/rA:21cCCCCCNNOOOSHHHHHHHHHH/rB:;s2;;s1s4;s3;s5;d1;d2;s1;s2s4;s3;s3;s4;s4;s5;s6;s6;s7;s7;s10;/rC:;2.0981,-1.366,0;2.9641,-1.866,0;.366,-1.366,0;-.5,-.866,0;3.8301,-2.366,0;-1.366,-.366,0;1,0,0;2.0981,-.366,0;-.5,.866,0;1.2321,-1.866,0;3.2141,-1.433,0;2.7141,-2.299,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;4.2631,-2.116,0;3.8301,-2.866,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates ChEBI22050_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22050_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22050_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22050_p0.sdf

Formula	C₅H₁₀N₂O₃S
MW	178.21
InChIKey	WMPKHEXZYFWEEW-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.48
logP	0.0174
PSA	131.71
MR	41.1266
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.95318
PM7_Total_Energy_ev	-2184.46707
PM7_Electronic_Energy_ev	-10427.1748
PM7_Dipole_Debye	1.69557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.773
PM7_LUMO_Energy_ev	-1.203
PM7_COSMO_Area_square_ang	198.93
PM7_COSMO_Volue_cubic_ang	201.67
PM7_Electron_Affinity_ev	1.203
PM7_Ionization_Energy_ev	9.773
PM7_Energy_Gap_ev	8.57
PM7_Global_Hardness_ev	4.285
PM7_Global_Softness_ev	0.23337222870478413
PM7_Chemical_Potential_ev	-5.488
PM7_Electronigativity_ev	5.488
PM7_Back_Donation_Energy_ev	-1.07125
PM7_Electrophilicity_ev	3.514369194865811
OPENEYE_Name	(2~{R})-2-amino-3-(2-aminoacetyl)sulfanyl-propanoic acid
SMILES	C(=O)(C(CSC(=O)CN)N)O
Canonical_SMILES	N[C@H](C(=O)O)CSC(=O)CN
InChI	1/C5H10N2O3S/c6-1-4(8)11-2-3(7)5(9)10/h3H,1-2,6-7H2,(H,9,10)/f/h9H
InChI_3D	1S/C5H10N2O3S/c6-1-4(8)11-2-3(7)5(9)10/h3H,1-2,6-7H2,(H,9,10)/t3-/m0/s1
AuxInfo	1/1/N:3,4,5,2,1,6,7,9,8,10,11/E:(9,10)/F:3,4,5,2,1,6,7,9,10,8,11/rA:21cCCCCCNNOOOSHHHHHHHHHH/rB:;s2;;s1s4;s3;s5;d1;d2;s1;s2s4;s3;s3;s4;s4;s5;s6;s6;s7;s7;s10;/rC:;2.0981,-1.366,0;2.9641,-1.866,0;.366,-1.366,0;-.5,-.866,0;3.8301,-2.366,0;-1.366,-.366,0;1,0,0;2.0981,-.366,0;-.5,.866,0;1.2321,-1.866,0;3.2141,-1.433,0;2.7141,-2.299,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;4.2631,-2.116,0;3.8301,-2.866,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	ChEBI22050_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22050_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22050_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22050_p0.sdf