CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4047_p0 (1645)

Formula C₅H₁₀N₂O₃S

MW 178.21

InChIKey ZUKPVRWZDMRIEO-ZKXRSSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.26

logP -0.4645

PSA 131.22

MR 41.5589

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.9775

PM7_Total_Energy_ev -2184.79464

PM7_Electronic_Energy_ev -10651.83998

PM7_Dipole_Debye 4.13493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -0.391

PM7_COSMO_Area_square_ang 203.31

PM7_COSMO_Volue_cubic_ang 205.68

PM7_Electron_Affinity_ev 0.391

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -4.648

PM7_Electronigativity_ev 4.648

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 2.537456424712239

OPENEYE_Name 2-[[(2~{R})-2-amino-3-sulfanyl-propanoyl]amino]acetic acid

SMILES C(=O)(C(CS)N)NCC(=O)O

Canonical_SMILES N[C@H](C(=O)NCC(=O)O)CS

InChI 1/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/f/h7-8H

InChI_3D 1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1

AuxInfo 1/1/N:3,4,5,2,1,6,7,9,10,8,11/E:(8,9)/F:3,4,5,2,1,6,7,10,9,8,11/rA:21cCCCCCNNOOOSHHHHHHHHHH/rB:;s2;;s1s4;s5;s1s3;d1;d2;s2;s4;s3;s3;s4;s4;s5;s6;s6;s7;s10;s11;/rC:;.5,2.5981,0;0,1.7321,0;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-1.5,-2.5981,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;.25,3.8971,0;-1.25,-3.0311,0;

Duplicates ChEBI4047_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4047_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4047_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4047_p0.sdf

Formula	C₅H₁₀N₂O₃S
MW	178.21
InChIKey	ZUKPVRWZDMRIEO-ZKXRSSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.26
logP	-0.4645
PSA	131.22
MR	41.5589
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.9775
PM7_Total_Energy_ev	-2184.79464
PM7_Electronic_Energy_ev	-10651.83998
PM7_Dipole_Debye	4.13493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-0.391
PM7_COSMO_Area_square_ang	203.31
PM7_COSMO_Volue_cubic_ang	205.68
PM7_Electron_Affinity_ev	0.391
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-4.648
PM7_Electronigativity_ev	4.648
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	2.537456424712239
OPENEYE_Name	2-[[(2~{R})-2-amino-3-sulfanyl-propanoyl]amino]acetic acid
SMILES	C(=O)(C(CS)N)NCC(=O)O
Canonical_SMILES	N[C@H](C(=O)NCC(=O)O)CS
InChI	1/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/f/h7-8H
InChI_3D	1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1
AuxInfo	1/1/N:3,4,5,2,1,6,7,9,10,8,11/E:(8,9)/F:3,4,5,2,1,6,7,10,9,8,11/rA:21cCCCCCNNOOOSHHHHHHHHHH/rB:;s2;;s1s4;s5;s1s3;d1;d2;s2;s4;s3;s3;s4;s4;s5;s6;s6;s7;s10;s11;/rC:;.5,2.5981,0;0,1.7321,0;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-1.5,-2.5981,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;.25,3.8971,0;-1.25,-3.0311,0;
Duplicates	ChEBI4047_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4047_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4047_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4047_p0.sdf