CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187919 (102296)

Formula C₃H₁₀O₉P₂

MW 252.05

InChIKey YEENKMKEGPBVHG-ASEMJDNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.66

logP -1.4341

PSA 173.37

MR 41.841

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -530.00779

PM7_Total_Energy_ev -3518.38067

PM7_Electronic_Energy_ev -17111.99329

PM7_Dipole_Debye 5.08793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.944

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 222.79

PM7_COSMO_Volue_cubic_ang 229.18

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 9.944

PM7_Energy_Gap_ev 9.073

PM7_Global_Hardness_ev 4.5365

PM7_Global_Softness_ev 0.22043425548330212

PM7_Chemical_Potential_ev -5.4075

PM7_Electronigativity_ev 5.4075

PM7_Back_Donation_Energy_ev -1.134125

PM7_Electrophilicity_ev 3.222865232007054

OPENEYE_Name (2-hydroxy-3-phosphonooxy-propyl) dihydrogen phosphate

SMILES C(C(COP(=O)(O)O)O)OP(=O)(O)O

Canonical_SMILES OC(COP(=O)(O)O)COP(=O)(O)O

InChI 1/C3H10O9P2/c4-3(1-11-13(5,6)7)2-12-14(8,9)10/h3-4H,1-2H2,(H2,5,6,7)(H2,8,9,10)/f/h5-6,8-9H

InChI_3D 1S/C3H10O9P2/c4-3(1-11-13(5,6)7)2-12-14(8,9)10/h3-4H,1-2H2,(H2,5,6,7)(H2,8,9,10)

AuxInfo 1/1/N:1,2,3,6,4,7,8,5,9,10,11,12,13,14/E:(1,2)(5,6,7,8,9,10)(11,12)(13,14)/gE:(1,2)/F:1,2,3,6,7,8,4,9,10,5,11,12,13,14/E:(1,2)(5,6,8,9)(7,10)(11,12)(13,14)/rA:24nCCCOOOOOOOOOPPHHHHHHHHHH/rB:;s1s2;;;s3;;;;;s1;s2;d4s7s8s11;d5s9s10s12;s1;s1;s2;s2;s3;s6;s7;s8;s9;s10;/rC:;2,0,0;1,0,0;-3,0,0;5,0,0;1,1,0;-2,1,0;-2,-1,0;4,-1,0;4,1,0;-1,0,0;3,0,0;-2,0,0;4,0,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;.567,1.25,0;-2.433,1.25,0;-1.567,-1.25,0;4.433,-1.25,0;3.567,1.25,0;

Duplicates ChEBI187919

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187919.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187919.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187919.sdf

Formula	C₃H₁₀O₉P₂
MW	252.05
InChIKey	YEENKMKEGPBVHG-ASEMJDNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.66
logP	-1.4341
PSA	173.37
MR	41.841
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-530.00779
PM7_Total_Energy_ev	-3518.38067
PM7_Electronic_Energy_ev	-17111.99329
PM7_Dipole_Debye	5.08793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.944
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	222.79
PM7_COSMO_Volue_cubic_ang	229.18
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	9.944
PM7_Energy_Gap_ev	9.073
PM7_Global_Hardness_ev	4.5365
PM7_Global_Softness_ev	0.22043425548330212
PM7_Chemical_Potential_ev	-5.4075
PM7_Electronigativity_ev	5.4075
PM7_Back_Donation_Energy_ev	-1.134125
PM7_Electrophilicity_ev	3.222865232007054
OPENEYE_Name	(2-hydroxy-3-phosphonooxy-propyl) dihydrogen phosphate
SMILES	C(C(COP(=O)(O)O)O)OP(=O)(O)O
Canonical_SMILES	OC(COP(=O)(O)O)COP(=O)(O)O
InChI	1/C3H10O9P2/c4-3(1-11-13(5,6)7)2-12-14(8,9)10/h3-4H,1-2H2,(H2,5,6,7)(H2,8,9,10)/f/h5-6,8-9H
InChI_3D	1S/C3H10O9P2/c4-3(1-11-13(5,6)7)2-12-14(8,9)10/h3-4H,1-2H2,(H2,5,6,7)(H2,8,9,10)
AuxInfo	1/1/N:1,2,3,6,4,7,8,5,9,10,11,12,13,14/E:(1,2)(5,6,7,8,9,10)(11,12)(13,14)/gE:(1,2)/F:1,2,3,6,7,8,4,9,10,5,11,12,13,14/E:(1,2)(5,6,8,9)(7,10)(11,12)(13,14)/rA:24nCCCOOOOOOOOOPPHHHHHHHHHH/rB:;s1s2;;;s3;;;;;s1;s2;d4s7s8s11;d5s9s10s12;s1;s1;s2;s2;s3;s6;s7;s8;s9;s10;/rC:;2,0,0;1,0,0;-3,0,0;5,0,0;1,1,0;-2,1,0;-2,-1,0;4,-1,0;4,1,0;-1,0,0;3,0,0;-2,0,0;4,0,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,-.5,0;.567,1.25,0;-2.433,1.25,0;-1.567,-1.25,0;4.433,-1.25,0;3.567,1.25,0;
Duplicates	ChEBI187919
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187919.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187919.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187919.sdf