CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01077 (1259)

Formula C₂H₈O₇P₂

MW 206.03

InChIKey DBVJJBKOTRCVKF-QHPLZEHWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP -0.9922

PSA 154.91

MR 34.902

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -393.97809

PM7_Total_Energy_ev -2776.02208

PM7_Electronic_Energy_ev -11928.89846

PM7_Dipole_Debye 2.62346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev -0.146

PM7_COSMO_Area_square_ang 182.25

PM7_COSMO_Volue_cubic_ang 194.34

PM7_Electron_Affinity_ev 0.146

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 9.452

PM7_Global_Hardness_ev 4.726

PM7_Global_Softness_ev 0.21159542953872196

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -1.1815

PM7_Electrophilicity_ev 2.5112551840880237

OPENEYE_Name (1-hydroxy-1-phosphono-ethyl)phosphonic acid

SMILES CC(O)(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES CC(P(=O)(O)O)(P(=O)(O)O)O

InChI 1/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)/f/h4-5,7-8H

InChI_3D 1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)

AuxInfo 1/1/N:1,2,5,3,6,7,4,8,9,10,11/E:(4,5,6,7,8,9)(10,11)/gE:(1,2)/F:1,2,5,6,7,3,8,9,4,10,11/E:(4,5,7,8)(6,9)(10,11)/rA:19nCCOOOOOOOPPHHHHHHHH/rB:s1;;;s2;;;;;s2d3s6s7;s2d4s8s9;s1;s1;s1;s5;s6;s7;s8;s9;/rC:;0,1,0;1,2,0;1,2,0;-1,1,0;1,0,0;2,1,0;-1,2,0;0,3,0;1,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1.25,.567,0;1.433,-.25,0;2.25,1.433,0;-1.25,2.433,0;.433,3.25,0;

Duplicates DB01077;DB09411_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01077.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01077.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01077.sdf

Formula	C₂H₈O₇P₂
MW	206.03
InChIKey	DBVJJBKOTRCVKF-QHPLZEHWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	-0.9922
PSA	154.91
MR	34.902
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-393.97809
PM7_Total_Energy_ev	-2776.02208
PM7_Electronic_Energy_ev	-11928.89846
PM7_Dipole_Debye	2.62346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	-0.146
PM7_COSMO_Area_square_ang	182.25
PM7_COSMO_Volue_cubic_ang	194.34
PM7_Electron_Affinity_ev	0.146
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	9.452
PM7_Global_Hardness_ev	4.726
PM7_Global_Softness_ev	0.21159542953872196
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-1.1815
PM7_Electrophilicity_ev	2.5112551840880237
OPENEYE_Name	(1-hydroxy-1-phosphono-ethyl)phosphonic acid
SMILES	CC(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	CC(P(=O)(O)O)(P(=O)(O)O)O
InChI	1/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)/f/h4-5,7-8H
InChI_3D	1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)
AuxInfo	1/1/N:1,2,5,3,6,7,4,8,9,10,11/E:(4,5,6,7,8,9)(10,11)/gE:(1,2)/F:1,2,5,6,7,3,8,9,4,10,11/E:(4,5,7,8)(6,9)(10,11)/rA:19nCCOOOOOOOPPHHHHHHHH/rB:s1;;;s2;;;;;s2d3s6s7;s2d4s8s9;s1;s1;s1;s5;s6;s7;s8;s9;/rC:;0,1,0;1,2,0;1,2,0;-1,1,0;1,0,0;2,1,0;-1,2,0;0,3,0;1,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1.25,.567,0;1.433,-.25,0;2.25,1.433,0;-1.25,2.433,0;.433,3.25,0;
Duplicates	DB01077;DB09411_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01077.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01077.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01077.sdf