CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4906_m1_s0 (2046)

Formula C₂H₆O₇P₂

MW 204.01

InChIKey DBVJJBKOTRCVKF-UMSOGACONA-L

Entry_Date 2023-11-01

Net_Charge -2

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 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.8

logP -0.9922

PSA 154.91

MR 34.902

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -400.92201

PM7_Total_Energy_ev -2749.65738

PM7_Electronic_Energy_ev -11330.13211

PM7_Dipole_Debye 2.75315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.772

PM7_LUMO_Energy_ev 8.012

PM7_COSMO_Area_square_ang 178.02

PM7_COSMO_Volue_cubic_ang 189.21

PM7_Electron_Affinity_ev -8.012

PM7_Ionization_Energy_ev 0.772

PM7_Energy_Gap_ev 8.784

PM7_Global_Hardness_ev 4.392

PM7_Global_Softness_ev 0.22768670309653916

PM7_Chemical_Potential_ev 3.62

PM7_Electronigativity_ev -3.62

PM7_Back_Donation_Energy_ev -1.098

PM7_Electrophilicity_ev 1.4918488160291439

OPENEYE_Name hydroxy-[1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate

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)/p-2/fC2H6O7P2/h4,7H/q-2

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:1,2,7,3,5,8,4,6,9,10,11/E:(4,5,6,7,8,9)(10,11)/gE:(1,2)/F:1,2,7,8,3,5,9,4,6,10,11/E:(4,7)(5,6,8,9)(10,11)/rA:17cCCO-O-OOOOOPPHHHHHH/rB:s1;;;;;s2;;;s2s3d5s8;s2s4d6s9;s1;s1;s1;s7;s8;s9;/rC:;0,1,0;1,2,0;-1,2,0;1,0,0;1,2,0;-1,1,0;2,1,0;0,3,0;1,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1.25,.567,0;2.25,1.433,0;-.433,3.25,0;

Duplicates ChEBI4906_m1_s0;ChEBI77356_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4906_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4906_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4906_m1_s0.sdf

Formula	C₂H₆O₇P₂
MW	204.01
InChIKey	DBVJJBKOTRCVKF-UMSOGACONA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.8
logP	-0.9922
PSA	154.91
MR	34.902
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-400.92201
PM7_Total_Energy_ev	-2749.65738
PM7_Electronic_Energy_ev	-11330.13211
PM7_Dipole_Debye	2.75315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.772
PM7_LUMO_Energy_ev	8.012
PM7_COSMO_Area_square_ang	178.02
PM7_COSMO_Volue_cubic_ang	189.21
PM7_Electron_Affinity_ev	-8.012
PM7_Ionization_Energy_ev	0.772
PM7_Energy_Gap_ev	8.784
PM7_Global_Hardness_ev	4.392
PM7_Global_Softness_ev	0.22768670309653916
PM7_Chemical_Potential_ev	3.62
PM7_Electronigativity_ev	-3.62
PM7_Back_Donation_Energy_ev	-1.098
PM7_Electrophilicity_ev	1.4918488160291439
OPENEYE_Name	hydroxy-[1-hydroxy-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate
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)/p-2/fC2H6O7P2/h4,7H/q-2
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:1,2,7,3,5,8,4,6,9,10,11/E:(4,5,6,7,8,9)(10,11)/gE:(1,2)/F:1,2,7,8,3,5,9,4,6,10,11/E:(4,7)(5,6,8,9)(10,11)/rA:17cCCO-O-OOOOOPPHHHHHH/rB:s1;;;;;s2;;;s2s3d5s8;s2s4d6s9;s1;s1;s1;s7;s8;s9;/rC:;0,1,0;1,2,0;-1,2,0;1,0,0;1,2,0;-1,1,0;2,1,0;0,3,0;1,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1.25,.567,0;2.25,1.433,0;-.433,3.25,0;
Duplicates	ChEBI4906_m1_s0;ChEBI77356_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4906_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4906_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4906_m1_s0.sdf