CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180508_p7 (96325)

Formula C₅H₉NO₂S

MW 147.19

InChIKey ZENDESMGBVKRRL-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.41

logP -0.4418

PSA 90.24

MR 39.0029

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.63633

PM7_Total_Energy_ev -1687.75348

PM7_Electronic_Energy_ev -7531.54311

PM7_Dipole_Debye 10.91078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.123

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 176.16

PM7_COSMO_Volue_cubic_ang 174.32

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 9.123

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 3.0415280475959205

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

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

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

InChI 1/C5H9NO2S/c1-2-9-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/f/h6H

InChI_3D 1S/C5H9NO2S/c1-2-9-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/p+1/t4-/m0/s1

AuxInfo 1/1/N:1,2,4,5,3,6,7,8,9/E:(7,8)/F:m/E:m/rA:18cCCCCCN+OO-SHHHHHHHHH/rB:d1;;;s3s4;s5;d3;s3;s2s4;s1;s1;s2;s4;s4;s5;s6;s6;s6;/rC:;1,0,0;3.5,-.134,0;2.5,.866,0;3.5,.866,0;4.5,.866,0;2.634,-.634,0;4.366,-.634,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.5,.366,0;2.5,1.366,0;3.5,1.366,0;4.5,.366,0;4.5,1.366,0;5,.866,0;

Duplicates ChEBI180508_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180508_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180508_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180508_p7.sdf

Formula	C₅H₉NO₂S
MW	147.19
InChIKey	ZENDESMGBVKRRL-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.41
logP	-0.4418
PSA	90.24
MR	39.0029
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.63633
PM7_Total_Energy_ev	-1687.75348
PM7_Electronic_Energy_ev	-7531.54311
PM7_Dipole_Debye	10.91078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.123
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	176.16
PM7_COSMO_Volue_cubic_ang	174.32
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	9.123
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	3.0415280475959205
OPENEYE_Name	(2~{R})-2-azaniumyl-3-vinylsulfanyl-propanoate
SMILES	C=CSCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])CSC=C
InChI	1/C5H9NO2S/c1-2-9-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/f/h6H
InChI_3D	1S/C5H9NO2S/c1-2-9-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/p+1/t4-/m0/s1
AuxInfo	1/1/N:1,2,4,5,3,6,7,8,9/E:(7,8)/F:m/E:m/rA:18cCCCCCN+OO-SHHHHHHHHH/rB:d1;;;s3s4;s5;d3;s3;s2s4;s1;s1;s2;s4;s4;s5;s6;s6;s6;/rC:;1,0,0;3.5,-.134,0;2.5,.866,0;3.5,.866,0;4.5,.866,0;2.634,-.634,0;4.366,-.634,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.5,.366,0;2.5,1.366,0;3.5,1.366,0;4.5,.366,0;4.5,1.366,0;5,.866,0;
Duplicates	ChEBI180508_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180508_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180508_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180508_p7.sdf