CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15880 (5240)

Formula C₄H₉O₆PS

MW 216.15

InChIKey VSSDMJHMYISZJU-ZKXRSSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.23

logP -0.6538

PSA 139.17

MR 42.3669

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.12526

PM7_Total_Energy_ev -2739.85263

PM7_Electronic_Energy_ev -12951.50029

PM7_Dipole_Debye 3.47433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.724

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 206.1

PM7_COSMO_Volue_cubic_ang 212.07

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 9.724

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -5.4275

PM7_Electronigativity_ev 5.4275

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 3.428110816944024

OPENEYE_Name ~{S}-methyl (2~{R})-2-hydroxy-3-phosphonooxy-propanethioate

SMILES C(=O)(C(COP(=O)(O)O)O)SC

Canonical_SMILES CSC(=O)[C@@H](COP(=O)(O)O)O

InChI 1/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/f/h7-8H

InChI_3D 1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/t3-/m1/s1

AuxInfo 1/1/N:2,3,4,1,7,5,6,8,9,10,11,12/E:(7,8,9)/F:2,3,4,1,7,5,8,9,6,10,11,12/E:(7,8)/rA:21cCCCCOOOOOOPSHHHHHHHHH/rB:;;s1s3;d1;;s4;;;s3;d6s8s9s10;s1s2;s2;s2;s2;s3;s3;s4;s7;s8;s9;/rC:;0,1.7321,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2.5,-4.3301,0;.366,-1.366,0;-2.866,-2.9641,0;-1.134,-3.9641,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;.799,-1.116,0;-3.299,-3.2141,0;-.701,-3.7141,0;

Duplicates ChEBI15880

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15880.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15880.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15880.sdf

Formula	C₄H₉O₆PS
MW	216.15
InChIKey	VSSDMJHMYISZJU-ZKXRSSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.23
logP	-0.6538
PSA	139.17
MR	42.3669
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.12526
PM7_Total_Energy_ev	-2739.85263
PM7_Electronic_Energy_ev	-12951.50029
PM7_Dipole_Debye	3.47433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.724
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	206.1
PM7_COSMO_Volue_cubic_ang	212.07
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	9.724
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-5.4275
PM7_Electronigativity_ev	5.4275
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	3.428110816944024
OPENEYE_Name	~{S}-methyl (2~{R})-2-hydroxy-3-phosphonooxy-propanethioate
SMILES	C(=O)(C(COP(=O)(O)O)O)SC
Canonical_SMILES	CSC(=O)[C@@H](COP(=O)(O)O)O
InChI	1/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/f/h7-8H
InChI_3D	1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/t3-/m1/s1
AuxInfo	1/1/N:2,3,4,1,7,5,6,8,9,10,11,12/E:(7,8,9)/F:2,3,4,1,7,5,8,9,6,10,11,12/E:(7,8)/rA:21cCCCCOOOOOOPSHHHHHHHHH/rB:;;s1s3;d1;;s4;;;s3;d6s8s9s10;s1s2;s2;s2;s2;s3;s3;s4;s7;s8;s9;/rC:;0,1.7321,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2.5,-4.3301,0;.366,-1.366,0;-2.866,-2.9641,0;-1.134,-3.9641,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;.799,-1.116,0;-3.299,-3.2141,0;-.701,-3.7141,0;
Duplicates	ChEBI15880
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15880.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15880.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15880.sdf