CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22050_p7 (7384)

Formula C₅H₁₁N₂O₃S

MW 179.21

InChIKey WMPKHEXZYFWEEW-VMCXAAERNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.77

logP -2.8168

PSA 134.95

MR 43.642

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.50819

PM7_Total_Energy_ev -2190.78282

PM7_Electronic_Energy_ev -11438.08508

PM7_Dipole_Debye 2.37408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.204

PM7_LUMO_Energy_ev -4.895

PM7_COSMO_Area_square_ang 184.15

PM7_COSMO_Volue_cubic_ang 197.34

PM7_Electron_Affinity_ev 4.895

PM7_Ionization_Energy_ev 13.204

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -9.0495

PM7_Electronigativity_ev 9.0495

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 9.855993531110844

OPENEYE_Name (2~{R})-2-azaniumyl-3-(2-azaniumylacetyl)sulfanyl-propanoate

SMILES C(=O)(C(CSC(=O)C[NH3+])[NH3+])[O-]

Canonical_SMILES OC(=O)[C@@H]([NH3+])CSC(=O)C[NH3+]

InChI 1/C5H10N2O3S/c6-1-4(8)11-2-3(7)5(9)10/h3H,1-2,6-7H2,(H,9,10)/p+1/fC5H11N2O3S/h6-7H/q+1

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

AuxInfo 1/1/N:3,4,5,2,1,6,7,9,8,10,11/E:(9,10)/F:m/E:m/rA:22cCCCCCN+N+OOO-SHHHHHHHHHHH/rB:;s2;;s1s4;s3;s5;d1;d2;s1;s2s4;s3;s3;s4;s4;s5;s6;s6;s7;s7;s6;s7;/rC:;-2.2321,1.134,0;-3.0981,1.634,0;-1.366,-.366,0;-.5,-.866,0;-3.9641,2.134,0;.366,-1.366,0;1,0,0;-1.366,1.634,0;-.5,.866,0;-2.2321,.134,0;-2.8481,2.067,0;-3.3481,1.201,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-3.7141,2.567,0;-4.2141,1.701,0;.116,-1.799,0;.616,-.933,0;-4.3971,2.384,0;.799,-1.616,0;

Duplicates ChEBI22050_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22050_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22050_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22050_p7.sdf

Formula	C₅H₁₁N₂O₃S
MW	179.21
InChIKey	WMPKHEXZYFWEEW-VMCXAAERNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.77
logP	-2.8168
PSA	134.95
MR	43.642
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.50819
PM7_Total_Energy_ev	-2190.78282
PM7_Electronic_Energy_ev	-11438.08508
PM7_Dipole_Debye	2.37408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.204
PM7_LUMO_Energy_ev	-4.895
PM7_COSMO_Area_square_ang	184.15
PM7_COSMO_Volue_cubic_ang	197.34
PM7_Electron_Affinity_ev	4.895
PM7_Ionization_Energy_ev	13.204
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-9.0495
PM7_Electronigativity_ev	9.0495
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	9.855993531110844
OPENEYE_Name	(2~{R})-2-azaniumyl-3-(2-azaniumylacetyl)sulfanyl-propanoate
SMILES	C(=O)(C(CSC(=O)C[NH3+])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])CSC(=O)C[NH3+]
InChI	1/C5H10N2O3S/c6-1-4(8)11-2-3(7)5(9)10/h3H,1-2,6-7H2,(H,9,10)/p+1/fC5H11N2O3S/h6-7H/q+1
InChI_3D	1S/C5H10N2O3S/c6-1-4(8)11-2-3(7)5(9)10/h3H,1-2,6-7H2,(H,9,10)/p+2/t3-/m0/s1
AuxInfo	1/1/N:3,4,5,2,1,6,7,9,8,10,11/E:(9,10)/F:m/E:m/rA:22cCCCCCN+N+OOO-SHHHHHHHHHHH/rB:;s2;;s1s4;s3;s5;d1;d2;s1;s2s4;s3;s3;s4;s4;s5;s6;s6;s7;s7;s6;s7;/rC:;-2.2321,1.134,0;-3.0981,1.634,0;-1.366,-.366,0;-.5,-.866,0;-3.9641,2.134,0;.366,-1.366,0;1,0,0;-1.366,1.634,0;-.5,.866,0;-2.2321,.134,0;-2.8481,2.067,0;-3.3481,1.201,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-3.7141,2.567,0;-4.2141,1.701,0;.116,-1.799,0;.616,-.933,0;-4.3971,2.384,0;.799,-1.616,0;
Duplicates	ChEBI22050_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22050_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22050_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22050_p7.sdf