CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4658_m1 (1867)

Formula H₃O₄P

MW 98

InChIKey NBIIXXVUZAFLBC-UGMYVIKVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.52

logP -0.9286

PSA 87.57

MR 14.2629

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.81845

PM7_Total_Energy_ev -1400.81591

PM7_Electronic_Energy_ev -3680.75912

PM7_Dipole_Debye 0.87276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.275

PM7_LUMO_Energy_ev -0.185

PM7_COSMO_Area_square_ang 102.9

PM7_COSMO_Volue_cubic_ang 86.06

PM7_Electron_Affinity_ev 0.185

PM7_Ionization_Energy_ev 10.275

PM7_Energy_Gap_ev 10.09

PM7_Global_Hardness_ev 5.045

PM7_Global_Softness_ev 0.19821605550049554

PM7_Chemical_Potential_ev -5.23

PM7_Electronigativity_ev 5.23

PM7_Back_Donation_Energy_ev -1.26125

PM7_Electrophilicity_ev 2.7108919722497524

OPENEYE_Name phosphoric acid

SMILES O=P(O)(O)O

Canonical_SMILES OP(=O)(O)O

InChI 1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/f/h1-3H

InChI_3D 1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2,3,4)/F:2,3,4,1,5/E:(1,2,3)/rA:8nOOOOPHHH/rB:;;;d1s2s3s4;s2;s3;s4;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;.567,1.25,0;1.433,-1.25,0;2.25,.433,0;

Duplicates ChEBI4658_m1;ChEBI7799_m2;ChEBI26078;ChEBI31489_m2;ChEBI31496_m2;ChEBI32006_m3;ChEBI32268_m2;ChEBI32268_m3;ChEBI51193_m2;ChEBI51193_m3;ChEBI52641;ChEBI66917_m2;ChEBI67098_m2;ChEBI78393_m2;ChEBI78394_m2;ChEBI83305_m2;ChEBI83305_m3;ChEBI90864_m2;ChEBI90864_m3;ChEBI148435_m2;ChEBI173905_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4658_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4658_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4658_m1.sdf

Formula	H₃O₄P
MW	98
InChIKey	NBIIXXVUZAFLBC-UGMYVIKVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.52
logP	-0.9286
PSA	87.57
MR	14.2629
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.81845
PM7_Total_Energy_ev	-1400.81591
PM7_Electronic_Energy_ev	-3680.75912
PM7_Dipole_Debye	0.87276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.275
PM7_LUMO_Energy_ev	-0.185
PM7_COSMO_Area_square_ang	102.9
PM7_COSMO_Volue_cubic_ang	86.06
PM7_Electron_Affinity_ev	0.185
PM7_Ionization_Energy_ev	10.275
PM7_Energy_Gap_ev	10.09
PM7_Global_Hardness_ev	5.045
PM7_Global_Softness_ev	0.19821605550049554
PM7_Chemical_Potential_ev	-5.23
PM7_Electronigativity_ev	5.23
PM7_Back_Donation_Energy_ev	-1.26125
PM7_Electrophilicity_ev	2.7108919722497524
OPENEYE_Name	phosphoric acid
SMILES	O=P(O)(O)O
Canonical_SMILES	OP(=O)(O)O
InChI	1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/f/h1-3H
InChI_3D	1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2,3,4)/F:2,3,4,1,5/E:(1,2,3)/rA:8nOOOOPHHH/rB:;;;d1s2s3s4;s2;s3;s4;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;.567,1.25,0;1.433,-1.25,0;2.25,.433,0;
Duplicates	ChEBI4658_m1;ChEBI7799_m2;ChEBI26078;ChEBI31489_m2;ChEBI31496_m2;ChEBI32006_m3;ChEBI32268_m2;ChEBI32268_m3;ChEBI51193_m2;ChEBI51193_m3;ChEBI52641;ChEBI66917_m2;ChEBI67098_m2;ChEBI78393_m2;ChEBI78394_m2;ChEBI83305_m2;ChEBI83305_m3;ChEBI90864_m2;ChEBI90864_m3;ChEBI148435_m2;ChEBI173905_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4658_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4658_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4658_m1.sdf