CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50606_s0 (14453)

Formula C₄H₉O₆P

MW 184.09

InChIKey OKYHYXLCTGGOLM-ZKXRSSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

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 -1.85

logP -0.9544

PSA 113.87

MR 34.7759

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -330.35488

PM7_Total_Energy_ev -2563.37395

PM7_Electronic_Energy_ev -11683.24266

PM7_Dipole_Debye 3.73284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.078

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 182.77

PM7_COSMO_Volue_cubic_ang 184.56

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 10.078

PM7_Energy_Gap_ev 9.819

PM7_Global_Hardness_ev 4.9095

PM7_Global_Softness_ev 0.2036867298095529

PM7_Chemical_Potential_ev -5.1685

PM7_Electronigativity_ev 5.1685

PM7_Back_Donation_Energy_ev -1.227375

PM7_Electrophilicity_ev 2.7205817547611773

OPENEYE_Name [(2~{R})-2-hydroxy-3-oxo-butyl] dihydrogen phosphate

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

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

InChI 1/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/f/h7-8H

InChI_3D 1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/t4-/m1/s1

AuxInfo 1/1/N:2,3,1,4,5,7,6,8,9,10,11/E:(7,8,9)/F:2,3,1,4,5,7,8,9,6,10,11/E:(7,8)/rA:20cCCCCOOOOOOPHHHHHHHHH/rB:s1;;s1s3;d1;;s4;;;s3;d6s8s9s10;s2;s2;s2;s3;s3;s4;s7;s8;s9;/rC:;-.5,-.866,0;-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;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.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 ChEBI50606_s0;ChEBI50608

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50606_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50606_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50606_s0.sdf

Formula	C₄H₉O₆P
MW	184.09
InChIKey	OKYHYXLCTGGOLM-ZKXRSSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
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	-1.85
logP	-0.9544
PSA	113.87
MR	34.7759
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-330.35488
PM7_Total_Energy_ev	-2563.37395
PM7_Electronic_Energy_ev	-11683.24266
PM7_Dipole_Debye	3.73284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.078
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	182.77
PM7_COSMO_Volue_cubic_ang	184.56
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	10.078
PM7_Energy_Gap_ev	9.819
PM7_Global_Hardness_ev	4.9095
PM7_Global_Softness_ev	0.2036867298095529
PM7_Chemical_Potential_ev	-5.1685
PM7_Electronigativity_ev	5.1685
PM7_Back_Donation_Energy_ev	-1.227375
PM7_Electrophilicity_ev	2.7205817547611773
OPENEYE_Name	[(2~{R})-2-hydroxy-3-oxo-butyl] dihydrogen phosphate
SMILES	C(=O)(C)C(COP(=O)(O)O)O
Canonical_SMILES	CC(=O)[C@@H](COP(=O)(O)O)O
InChI	1/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/f/h7-8H
InChI_3D	1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/t4-/m1/s1
AuxInfo	1/1/N:2,3,1,4,5,7,6,8,9,10,11/E:(7,8,9)/F:2,3,1,4,5,7,8,9,6,10,11/E:(7,8)/rA:20cCCCCOOOOOOPHHHHHHHHH/rB:s1;;s1s3;d1;;s4;;;s3;d6s8s9s10;s2;s2;s2;s3;s3;s4;s7;s8;s9;/rC:;-.5,-.866,0;-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;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.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	ChEBI50606_s0;ChEBI50608
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50606_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50606_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50606_s0.sdf