CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14078 (11800)

Formula CH₆O₆P₂

MW 176

InChIKey MBKDYNNUVRNNRF-CPUVDLGENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP -0.7007

PSA 134.68

MR 28.8952

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.97196

PM7_Total_Energy_ev -2331.73

PM7_Electronic_Energy_ev -8427.38407

PM7_Dipole_Debye 1.3856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.697

PM7_LUMO_Energy_ev 0.491

PM7_COSMO_Area_square_ang 164.52

PM7_COSMO_Volue_cubic_ang 161.59

PM7_Electron_Affinity_ev -0.491

PM7_Ionization_Energy_ev 9.697

PM7_Energy_Gap_ev 10.188

PM7_Global_Hardness_ev 5.094

PM7_Global_Softness_ev 0.19630938358853553

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -1.2735

PM7_Electrophilicity_ev 2.0796632312524537

OPENEYE_Name phosphonomethylphosphonic acid

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

Canonical_SMILES OP(=O)(CP(=O)(O)O)O

InChI 1/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)/f/h2-3,5-6H

InChI_3D 1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)

AuxInfo 1/1/N:1,2,4,5,3,6,7,8,9/E:(2,3,4,5,6,7)(8,9)/gE:(1,2)/F:1,4,5,2,6,7,3,8,9/E:(2,3,5,6)(4,7)(8,9)/rA:15nCOOOOOOPPHHHHHH/rB:;;;;;;s1d2s4s5;s1d3s6s7;s1;s1;s4;s5;s6;s7;/rC:;1,1,0;-1,-1,0;1,-1,0;2,0,0;-1,1,0;-2,0,0;1,0,0;-1,0,0;0,-.5,0;0,.5,0;1.433,-1.25,0;2.25,.433,0;-1.433,1.25,0;-2.25,-.433,0;

Duplicates DB14078

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14078.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14078.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14078.sdf

Formula	CH₆O₆P₂
MW	176
InChIKey	MBKDYNNUVRNNRF-CPUVDLGENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	-0.7007
PSA	134.68
MR	28.8952
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.97196
PM7_Total_Energy_ev	-2331.73
PM7_Electronic_Energy_ev	-8427.38407
PM7_Dipole_Debye	1.3856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.697
PM7_LUMO_Energy_ev	0.491
PM7_COSMO_Area_square_ang	164.52
PM7_COSMO_Volue_cubic_ang	161.59
PM7_Electron_Affinity_ev	-0.491
PM7_Ionization_Energy_ev	9.697
PM7_Energy_Gap_ev	10.188
PM7_Global_Hardness_ev	5.094
PM7_Global_Softness_ev	0.19630938358853553
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-1.2735
PM7_Electrophilicity_ev	2.0796632312524537
OPENEYE_Name	phosphonomethylphosphonic acid
SMILES	C(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	OP(=O)(CP(=O)(O)O)O
InChI	1/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)/f/h2-3,5-6H
InChI_3D	1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)
AuxInfo	1/1/N:1,2,4,5,3,6,7,8,9/E:(2,3,4,5,6,7)(8,9)/gE:(1,2)/F:1,4,5,2,6,7,3,8,9/E:(2,3,5,6)(4,7)(8,9)/rA:15nCOOOOOOPPHHHHHH/rB:;;;;;;s1d2s4s5;s1d3s6s7;s1;s1;s4;s5;s6;s7;/rC:;1,1,0;-1,-1,0;1,-1,0;2,0,0;-1,1,0;-2,0,0;1,0,0;-1,0,0;0,-.5,0;0,.5,0;1.433,-1.25,0;2.25,.433,0;-1.433,1.25,0;-2.25,-.433,0;
Duplicates	DB14078
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14078.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14078.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14078.sdf