CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4047_p7 (1646)

Formula C₅H₁₀N₂O₃S

MW 178.21

InChIKey ZUKPVRWZDMRIEO-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.55

logP -1.8816

PSA 132.84

MR 42.8166

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.41545

PM7_Total_Energy_ev -2183.52306

PM7_Electronic_Energy_ev -11014.46979

PM7_Dipole_Debye 11.39697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev -1.329

PM7_COSMO_Area_square_ang 193.15

PM7_COSMO_Volue_cubic_ang 201.26

PM7_Electron_Affinity_ev 1.329

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -5.152

PM7_Electronigativity_ev 5.152

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 3.471501961810097

OPENEYE_Name 2-[[(2~{R})-2-azaniumyl-3-sulfanyl-propanoyl]amino]acetate

SMILES C(=O)(C(CS)[NH3+])NCC(=O)[O-]

Canonical_SMILES OC(=O)CNC(=O)[C@@H]([NH3+])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/h6-7H

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)/p+1/t3-/m0/s1

AuxInfo 1/1/N:3,4,5,2,1,6,7,9,10,8,11/E:(8,9)/F:m/E:m/rA:21cCCCCCN+NOOO-SHHHHHHHHHH/rB:;s2;;s1s4;s5;s1s3;d1;d2;s2;s4;s3;s3;s4;s4;s5;s6;s6;s7;s11;s6;/rC:;.5,2.5981,0;0,1.7321,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;1.2321,-1.866,0;.433,1.4821,0;-.433,1.9821,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;1.6651,-1.616,0;-1.799,-.116,0;

Duplicates ChEBI4047_p7;ChEBI61694

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4047_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4047_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4047_p7.sdf

Formula	C₅H₁₀N₂O₃S
MW	178.21
InChIKey	ZUKPVRWZDMRIEO-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.55
logP	-1.8816
PSA	132.84
MR	42.8166
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.41545
PM7_Total_Energy_ev	-2183.52306
PM7_Electronic_Energy_ev	-11014.46979
PM7_Dipole_Debye	11.39697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	-1.329
PM7_COSMO_Area_square_ang	193.15
PM7_COSMO_Volue_cubic_ang	201.26
PM7_Electron_Affinity_ev	1.329
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-5.152
PM7_Electronigativity_ev	5.152
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	3.471501961810097
OPENEYE_Name	2-[[(2~{R})-2-azaniumyl-3-sulfanyl-propanoyl]amino]acetate
SMILES	C(=O)(C(CS)[NH3+])NCC(=O)[O-]
Canonical_SMILES	OC(=O)CNC(=O)[C@@H]([NH3+])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/h6-7H
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)/p+1/t3-/m0/s1
AuxInfo	1/1/N:3,4,5,2,1,6,7,9,10,8,11/E:(8,9)/F:m/E:m/rA:21cCCCCCN+NOOO-SHHHHHHHHHH/rB:;s2;;s1s4;s5;s1s3;d1;d2;s2;s4;s3;s3;s4;s4;s5;s6;s6;s7;s11;s6;/rC:;.5,2.5981,0;0,1.7321,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;1.2321,-1.866,0;.433,1.4821,0;-.433,1.9821,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;1.6651,-1.616,0;-1.799,-.116,0;
Duplicates	ChEBI4047_p7;ChEBI61694
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4047_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4047_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4047_p7.sdf