CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5810 (2507)

Formula CH₅O₄P

MW 112.02

InChIKey GTTBQSNGUYHPNK-ICLDPWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.84

logP -0.8861

PSA 87.57

MR 19.0699

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.81176

PM7_Total_Energy_ev -1549.431

PM7_Electronic_Energy_ev -4714.95408

PM7_Dipole_Debye 3.22242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.896

PM7_LUMO_Energy_ev 0.125

PM7_COSMO_Area_square_ang 123.73

PM7_COSMO_Volue_cubic_ang 110.07

PM7_Electron_Affinity_ev -0.125

PM7_Ionization_Energy_ev 9.896

PM7_Energy_Gap_ev 10.021

PM7_Global_Hardness_ev 5.0105

PM7_Global_Softness_ev 0.19958088015168146

PM7_Chemical_Potential_ev -4.8855

PM7_Electronigativity_ev 4.8855

PM7_Back_Donation_Energy_ev -1.252625

PM7_Electrophilicity_ev 2.381809225626185

OPENEYE_Name hydroxymethylphosphonic acid

SMILES C(O)P(=O)(O)O

Canonical_SMILES OCP(=O)(O)O

InChI 1/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)/f/h3-4H

InChI_3D 1S/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)

AuxInfo 1/1/N:1,3,2,4,5,6/E:(3,4,5)/F:1,3,4,5,2,6/E:(3,4)/rA:11nCOOOOPHHHHH/rB:;s1;;;s1d2s4s5;s1;s1;s3;s4;s5;/rC:;-1,-1,0;1,0,0;-1,1,0;-2,0,0;-1,0,0;0,-.5,0;0,.5,0;1.25,.433,0;-1.433,1.25,0;-2.25,-.433,0;

Duplicates ChEBI5810

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5810.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5810.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5810.sdf

Formula	CH₅O₄P
MW	112.02
InChIKey	GTTBQSNGUYHPNK-ICLDPWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.84
logP	-0.8861
PSA	87.57
MR	19.0699
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.81176
PM7_Total_Energy_ev	-1549.431
PM7_Electronic_Energy_ev	-4714.95408
PM7_Dipole_Debye	3.22242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.896
PM7_LUMO_Energy_ev	0.125
PM7_COSMO_Area_square_ang	123.73
PM7_COSMO_Volue_cubic_ang	110.07
PM7_Electron_Affinity_ev	-0.125
PM7_Ionization_Energy_ev	9.896
PM7_Energy_Gap_ev	10.021
PM7_Global_Hardness_ev	5.0105
PM7_Global_Softness_ev	0.19958088015168146
PM7_Chemical_Potential_ev	-4.8855
PM7_Electronigativity_ev	4.8855
PM7_Back_Donation_Energy_ev	-1.252625
PM7_Electrophilicity_ev	2.381809225626185
OPENEYE_Name	hydroxymethylphosphonic acid
SMILES	C(O)P(=O)(O)O
Canonical_SMILES	OCP(=O)(O)O
InChI	1/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)/f/h3-4H
InChI_3D	1S/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)
AuxInfo	1/1/N:1,3,2,4,5,6/E:(3,4,5)/F:1,3,4,5,2,6/E:(3,4)/rA:11nCOOOOPHHHHH/rB:;s1;;;s1d2s4s5;s1;s1;s3;s4;s5;/rC:;-1,-1,0;1,0,0;-1,1,0;-2,0,0;-1,0,0;0,-.5,0;0,.5,0;1.25,.433,0;-1.433,1.25,0;-2.25,-.433,0;
Duplicates	ChEBI5810
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5810.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5810.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5810.sdf