CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08475 (8082)

Formula C₁₂H₂₃O₅P

MW 278.28

InChIKey BUTLRPVAJSANIT-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.6962

PSA 74.8

MR 70.3283

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.5564

PM7_Total_Energy_ev -3438.6813

PM7_Electronic_Energy_ev -23602.59977

PM7_Dipole_Debye 3.07795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.621

PM7_LUMO_Energy_ev 0.183

PM7_COSMO_Area_square_ang 293.51

PM7_COSMO_Volue_cubic_ang 352.96

PM7_Electron_Affinity_ev -0.183

PM7_Ionization_Energy_ev 9.621

PM7_Energy_Gap_ev 9.804

PM7_Global_Hardness_ev 4.902

PM7_Global_Softness_ev 0.2039983680130559

PM7_Chemical_Potential_ev -4.719

PM7_Electronigativity_ev 4.719

PM7_Back_Donation_Energy_ev -1.2255

PM7_Electrophilicity_ev 2.2714158506731947

OPENEYE_Name [(4~{S})-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-hex-5-enyl-phosphinic acid

SMILES C=CCCCCP(=O)(O)OCC1COC(O1)(C)C

Canonical_SMILES C=CCCCC[P@@](=O)(OC[C@@H]1COC(O1)(C)C)O

InChI 1/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m0/s1

AuxInfo 1/1/N:1,6,7,2,8,10,11,12,3,9,4,5,13,16,14,17,15,18/E:(2,3)(13,14)/F:1,6,7,2,8,10,11,12,3,9,4,5,16,13,14,17,15,18/E:(2,3)/rA:41cCCCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s5;s2;s4;s8;s10;s11;;s3s5;s4s5;;s9;s12d13s16s17;s1;s1;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;/rC:-5.6921,8.5221,0;-4.6921,8.5235,0;;-.3065,.9519,0;1.3131,.9519,0;2.1896,2.4666,0;2.226,.5437,0;-4.1909,7.6582,0;-1.1836,2.4662,0;-3.6897,6.7928,0;-3.1885,5.9275,0;-2.6873,5.0622,0;-3.0514,3.6957,0;1.0014,0,0;.5007,1.5426,0;-1.3207,4.6981,0;-1.6848,3.3315,0;-2.186,4.1969,0;-5.9427,8.9548,0;-5.9415,8.0887,0;-4.4427,8.9569,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;1.7569,2.717,0;2.4401,2.8993,0;2.6224,2.2161,0;2.4301,1.0001,0;2.0219,.0872,0;2.6824,.3395,0;-4.6235,7.4076,0;-3.7582,7.9088,0;-1.6163,2.2156,0;-.751,2.7168,0;-4.1223,6.5422,0;-3.257,7.0435,0;-3.6211,5.6769,0;-2.7558,6.1781,0;-3.1199,4.8116,0;-2.2546,5.3128,0;-.8874,4.4487,0;

Duplicates DB08475;DB08548

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08475.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08475.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08475.sdf

Formula	C₁₂H₂₃O₅P
MW	278.28
InChIKey	BUTLRPVAJSANIT-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.6962
PSA	74.8
MR	70.3283
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.5564
PM7_Total_Energy_ev	-3438.6813
PM7_Electronic_Energy_ev	-23602.59977
PM7_Dipole_Debye	3.07795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.621
PM7_LUMO_Energy_ev	0.183
PM7_COSMO_Area_square_ang	293.51
PM7_COSMO_Volue_cubic_ang	352.96
PM7_Electron_Affinity_ev	-0.183
PM7_Ionization_Energy_ev	9.621
PM7_Energy_Gap_ev	9.804
PM7_Global_Hardness_ev	4.902
PM7_Global_Softness_ev	0.2039983680130559
PM7_Chemical_Potential_ev	-4.719
PM7_Electronigativity_ev	4.719
PM7_Back_Donation_Energy_ev	-1.2255
PM7_Electrophilicity_ev	2.2714158506731947
OPENEYE_Name	[(4~{S})-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-hex-5-enyl-phosphinic acid
SMILES	C=CCCCCP(=O)(O)OCC1COC(O1)(C)C
Canonical_SMILES	C=CCCCC[P@@](=O)(OC[C@@H]1COC(O1)(C)C)O
InChI	1/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m0/s1
AuxInfo	1/1/N:1,6,7,2,8,10,11,12,3,9,4,5,13,16,14,17,15,18/E:(2,3)(13,14)/F:1,6,7,2,8,10,11,12,3,9,4,5,16,13,14,17,15,18/E:(2,3)/rA:41cCCCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s5;s2;s4;s8;s10;s11;;s3s5;s4s5;;s9;s12d13s16s17;s1;s1;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;/rC:-5.6921,8.5221,0;-4.6921,8.5235,0;;-.3065,.9519,0;1.3131,.9519,0;2.1896,2.4666,0;2.226,.5437,0;-4.1909,7.6582,0;-1.1836,2.4662,0;-3.6897,6.7928,0;-3.1885,5.9275,0;-2.6873,5.0622,0;-3.0514,3.6957,0;1.0014,0,0;.5007,1.5426,0;-1.3207,4.6981,0;-1.6848,3.3315,0;-2.186,4.1969,0;-5.9427,8.9548,0;-5.9415,8.0887,0;-4.4427,8.9569,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;1.7569,2.717,0;2.4401,2.8993,0;2.6224,2.2161,0;2.4301,1.0001,0;2.0219,.0872,0;2.6824,.3395,0;-4.6235,7.4076,0;-3.7582,7.9088,0;-1.6163,2.2156,0;-.751,2.7168,0;-4.1223,6.5422,0;-3.257,7.0435,0;-3.6211,5.6769,0;-2.7558,6.1781,0;-3.1199,4.8116,0;-2.2546,5.3128,0;-.8874,4.4487,0;
Duplicates	DB08475;DB08548
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08475.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08475.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08475.sdf