CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38725 (12459)

Formula C₇H₁₃O₆P

MW 224.15

InChIKey GEPDYQSQVLXLEU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.4807

PSA 80.87

MR 48.4925

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.20058

PM7_Total_Energy_ev -2984.81761

PM7_Electronic_Energy_ev -15670.47683

PM7_Dipole_Debye 4.01684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.474

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 242.56

PM7_COSMO_Volue_cubic_ang 251.07

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 9.474

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 3.119574799255208

OPENEYE_Name methyl (~{E})-3-dimethoxyphosphoryloxybut-2-enoate

SMILES C(=C(C)OP(=O)(OC)OC)C(=O)OC

Canonical_SMILES COC(=O)/C=C(/OP(=O)(OC)OC)C

InChI 1/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3

InChI_3D 1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+

AuxInfo 1/0/N:4,5,6,7,1,2,3,8,9,11,12,13,10,14/E:(3,4)(11,12)/rA:27nCCCCCCCOOOOOOPHHHHHHHHHHHHH/rB:w1;s1;s2;;;;d3;;s2;s3s5;s6;s7;d9s10s12s13;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,1.7321,0;-3,-3.4641,0;-3.7321,-.7321,0;-1.5,.866,0;-1.134,-2.2321,0;-1.5,-.866,0;0,1.7321,0;-2.5,-2.5981,0;-2.866,-1.2321,0;-2,-1.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-3.4821,-.299,0;-3.9821,-1.1651,0;-4.1651,-.4821,0;

Duplicates ChEBI38725

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38725.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38725.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38725.sdf

Formula	C₇H₁₃O₆P
MW	224.15
InChIKey	GEPDYQSQVLXLEU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.4807
PSA	80.87
MR	48.4925
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.20058
PM7_Total_Energy_ev	-2984.81761
PM7_Electronic_Energy_ev	-15670.47683
PM7_Dipole_Debye	4.01684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.474
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	242.56
PM7_COSMO_Volue_cubic_ang	251.07
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	9.474
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	3.119574799255208
OPENEYE_Name	methyl (~{E})-3-dimethoxyphosphoryloxybut-2-enoate
SMILES	C(=C(C)OP(=O)(OC)OC)C(=O)OC
Canonical_SMILES	COC(=O)/C=C(/OP(=O)(OC)OC)C
InChI	1/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3
InChI_3D	1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+
AuxInfo	1/0/N:4,5,6,7,1,2,3,8,9,11,12,13,10,14/E:(3,4)(11,12)/rA:27nCCCCCCCOOOOOOPHHHHHHHHHHHHH/rB:w1;s1;s2;;;;d3;;s2;s3s5;s6;s7;d9s10s12s13;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,1.7321,0;-3,-3.4641,0;-3.7321,-.7321,0;-1.5,.866,0;-1.134,-2.2321,0;-1.5,-.866,0;0,1.7321,0;-2.5,-2.5981,0;-2.866,-1.2321,0;-2,-1.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-3.4821,-.299,0;-3.9821,-1.1651,0;-4.1651,-.4821,0;
Duplicates	ChEBI38725
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38725.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38725.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38725.sdf