CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15597 (5002)

Formula C₃H₃O₉PS

MW 246.09

InChIKey CABHHUMGNFUZCZ-PVWSBZETNA-J

Entry_Date 2023-11-01

Net_Charge -4

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.09

logP -0.4825

PSA 176.62

MR 40.9147

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.87308

PM7_Total_Energy_ev -3411.44976

PM7_Electronic_Energy_ev -15669.24325

PM7_Dipole_Debye 7.86204

PM7_Point_Group C1

PM7_HOMO_Energy_ev 5.79

PM7_LUMO_Energy_ev 14.882

PM7_COSMO_Area_square_ang 208.84

PM7_COSMO_Volue_cubic_ang 218.18

PM7_Electron_Affinity_ev -14.882

PM7_Ionization_Energy_ev -5.79

PM7_Energy_Gap_ev 9.092

PM7_Global_Hardness_ev 4.546

PM7_Global_Softness_ev 0.21997360316761988

PM7_Chemical_Potential_ev 10.336

PM7_Electronigativity_ev -10.336

PM7_Back_Donation_Energy_ev -1.1365

PM7_Electrophilicity_ev 11.750208534975803

OPENEYE_Name (2~{R})-2-phosphonatooxy-3-sulfonato-propanoate

SMILES C(=O)(C(CS(=O)(=O)[O-])OP(=O)([O-])[O-])[O-]

Canonical_SMILES OC(=O)[C@@H](OP(=O)(O)O)CS(=O)(=O)O

InChI 1/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4/fC3H3O9PS/q-4

InChI_3D 1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,8,5,6,9,7,10,11,12,13,14/E:(4,5)(6,7,8)(9,10,11)/F:m/E:m/CRV:14.6/rA:17cCCCO-O-O-O-OOOOOPSHHH/rB:;s1s2;s1;;;;d1;;;;s3;s5s6d9s12;s2s7d10d11;s2;s2;s3;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;2.0981,-2.366,0;.7321,-2.7321,0;-2,-3.4641,0;1,0,0;1.7321,-1,0;-.634,-3.0981,0;-2.366,-2.0981,0;.366,-1.366,0;1.2321,-1.866,0;-1.5,-2.5981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;

Duplicates ChEBI15597;ChEBI193092_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15597.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15597.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15597.sdf

Formula	C₃H₃O₉PS
MW	246.09
InChIKey	CABHHUMGNFUZCZ-PVWSBZETNA-J
Entry_Date	2023-11-01
Net_Charge	-4
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.09
logP	-0.4825
PSA	176.62
MR	40.9147
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.87308
PM7_Total_Energy_ev	-3411.44976
PM7_Electronic_Energy_ev	-15669.24325
PM7_Dipole_Debye	7.86204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	5.79
PM7_LUMO_Energy_ev	14.882
PM7_COSMO_Area_square_ang	208.84
PM7_COSMO_Volue_cubic_ang	218.18
PM7_Electron_Affinity_ev	-14.882
PM7_Ionization_Energy_ev	-5.79
PM7_Energy_Gap_ev	9.092
PM7_Global_Hardness_ev	4.546
PM7_Global_Softness_ev	0.21997360316761988
PM7_Chemical_Potential_ev	10.336
PM7_Electronigativity_ev	-10.336
PM7_Back_Donation_Energy_ev	-1.1365
PM7_Electrophilicity_ev	11.750208534975803
OPENEYE_Name	(2~{R})-2-phosphonatooxy-3-sulfonato-propanoate
SMILES	C(=O)(C(CS(=O)(=O)[O-])OP(=O)([O-])[O-])[O-]
Canonical_SMILES	OC(=O)[C@@H](OP(=O)(O)O)CS(=O)(=O)O
InChI	1/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4/fC3H3O9PS/q-4
InChI_3D	1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,8,5,6,9,7,10,11,12,13,14/E:(4,5)(6,7,8)(9,10,11)/F:m/E:m/CRV:14.6/rA:17cCCCO-O-O-O-OOOOOPSHHH/rB:;s1s2;s1;;;;d1;;;;s3;s5s6d9s12;s2s7d10d11;s2;s2;s3;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;2.0981,-2.366,0;.7321,-2.7321,0;-2,-3.4641,0;1,0,0;1.7321,-1,0;-.634,-3.0981,0;-2.366,-2.0981,0;.366,-1.366,0;1.2321,-1.866,0;-1.5,-2.5981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;
Duplicates	ChEBI15597;ChEBI193092_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15597.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15597.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15597.sdf