CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195100 (108296)

Formula C₅H₁₁O₅P

MW 182.11

InChIKey SIGOIUCRXKUEIG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 0.6453

PSA 71.64

MR 38.2675

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.17776

PM7_Total_Energy_ev -2416.16239

PM7_Electronic_Energy_ev -11280.14788

PM7_Dipole_Debye 5.21567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.759

PM7_LUMO_Energy_ev -0.031

PM7_COSMO_Area_square_ang 198.91

PM7_COSMO_Volue_cubic_ang 202.47

PM7_Electron_Affinity_ev 0.031

PM7_Ionization_Energy_ev 9.759

PM7_Energy_Gap_ev 9.728

PM7_Global_Hardness_ev 4.864

PM7_Global_Softness_ev 0.20559210526315788

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -1.216

PM7_Electrophilicity_ev 2.463098787006579

OPENEYE_Name methyl 2-dimethoxyphosphorylacetate

SMILES C(=O)(CP(=O)(OC)OC)OC

Canonical_SMILES COC(=O)CP(=O)(OC)OC

InChI 1/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3

InChI_3D 1S/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3

AuxInfo 1/0/N:2,3,4,5,1,6,7,8,9,10,11/E:(2,3)(9,10)/rA:22nCCCCCOOOOOPHHHHHHHHHHH/rB:;;;s1;d1;;s1s2;s3;s4;s5d7s9s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;/rC:;0,1.7321,0;-2.7321,-.7321,0;-2,-3.4641,0;-.5,-.866,0;1,0,0;-.134,-2.2321,0;-.5,.866,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-3.1651,-.4821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;

Duplicates ChEBI195100

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195100.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195100.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195100.sdf

Formula	C₅H₁₁O₅P
MW	182.11
InChIKey	SIGOIUCRXKUEIG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	0.6453
PSA	71.64
MR	38.2675
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.17776
PM7_Total_Energy_ev	-2416.16239
PM7_Electronic_Energy_ev	-11280.14788
PM7_Dipole_Debye	5.21567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.759
PM7_LUMO_Energy_ev	-0.031
PM7_COSMO_Area_square_ang	198.91
PM7_COSMO_Volue_cubic_ang	202.47
PM7_Electron_Affinity_ev	0.031
PM7_Ionization_Energy_ev	9.759
PM7_Energy_Gap_ev	9.728
PM7_Global_Hardness_ev	4.864
PM7_Global_Softness_ev	0.20559210526315788
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-1.216
PM7_Electrophilicity_ev	2.463098787006579
OPENEYE_Name	methyl 2-dimethoxyphosphorylacetate
SMILES	C(=O)(CP(=O)(OC)OC)OC
Canonical_SMILES	COC(=O)CP(=O)(OC)OC
InChI	1/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3
InChI_3D	1S/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3
AuxInfo	1/0/N:2,3,4,5,1,6,7,8,9,10,11/E:(2,3)(9,10)/rA:22nCCCCCOOOOOPHHHHHHHHHHH/rB:;;;s1;d1;;s1s2;s3;s4;s5d7s9s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;/rC:;0,1.7321,0;-2.7321,-.7321,0;-2,-3.4641,0;-.5,-.866,0;1,0,0;-.134,-2.2321,0;-.5,.866,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-3.1651,-.4821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;
Duplicates	ChEBI195100
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195100.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195100.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195100.sdf