CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04199 (4507)

Formula C₉H₁₉O₇P

MW 270.22

InChIKey FIMVTNBZKNVWDN-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 0.5801

PSA 123.1

MR 59.8959

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.62504

PM7_Total_Energy_ev -3608.56255

PM7_Electronic_Energy_ev -20627.72365

PM7_Dipole_Debye 4.20286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.001

PM7_LUMO_Energy_ev -0.152

PM7_COSMO_Area_square_ang 297.66

PM7_COSMO_Volue_cubic_ang 305.64

PM7_Electron_Affinity_ev 0.152

PM7_Ionization_Energy_ev 10.001

PM7_Energy_Gap_ev 9.849

PM7_Global_Hardness_ev 4.9245

PM7_Global_Softness_ev 0.2030663011473246

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -1.231125

PM7_Electrophilicity_ev 2.616595821910854

OPENEYE_Name [(2~{S})-2-hydroxy-3-phosphonooxy-propyl] hexanoate

SMILES C(=O)(CCCCC)OCC(COP(=O)(O)O)O

Canonical_SMILES CCCCCC(=O)OC[C@@H](COP(=O)(O)O)O

InChI 1/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/t8-/m0/s1

AuxInfo 1/1/N:2,4,6,5,3,7,8,9,1,12,10,11,13,14,15,16,17/E:(12,13,14)/F:2,4,6,5,3,7,8,9,1,12,10,13,14,11,15,16,17/E:(12,13)/rA:36cCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;;;s7s8;d1;;s9;;;s1s7;s8;d11s13s14s16;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;2.5,6.0622,0;-.366,3.0981,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;1.5,4.3301,0;2,5.1962,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;-.799,2.8481,0;3.299,4.9462,0;.701,5.4462,0;

Duplicates DB04199

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04199.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04199.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04199.sdf

Formula	C₉H₁₉O₇P
MW	270.22
InChIKey	FIMVTNBZKNVWDN-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	0.5801
PSA	123.1
MR	59.8959
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.62504
PM7_Total_Energy_ev	-3608.56255
PM7_Electronic_Energy_ev	-20627.72365
PM7_Dipole_Debye	4.20286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.001
PM7_LUMO_Energy_ev	-0.152
PM7_COSMO_Area_square_ang	297.66
PM7_COSMO_Volue_cubic_ang	305.64
PM7_Electron_Affinity_ev	0.152
PM7_Ionization_Energy_ev	10.001
PM7_Energy_Gap_ev	9.849
PM7_Global_Hardness_ev	4.9245
PM7_Global_Softness_ev	0.2030663011473246
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-1.231125
PM7_Electrophilicity_ev	2.616595821910854
OPENEYE_Name	[(2~{S})-2-hydroxy-3-phosphonooxy-propyl] hexanoate
SMILES	C(=O)(CCCCC)OCC(COP(=O)(O)O)O
Canonical_SMILES	CCCCCC(=O)OC[C@@H](COP(=O)(O)O)O
InChI	1/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/t8-/m0/s1
AuxInfo	1/1/N:2,4,6,5,3,7,8,9,1,12,10,11,13,14,15,16,17/E:(12,13,14)/F:2,4,6,5,3,7,8,9,1,12,10,13,14,11,15,16,17/E:(12,13)/rA:36cCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;;;s7s8;d1;;s9;;;s1s7;s8;d11s13s14s16;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;2.5,6.0622,0;-.366,3.0981,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;1.5,4.3301,0;2,5.1962,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;-.799,2.8481,0;3.299,4.9462,0;.701,5.4462,0;
Duplicates	DB04199
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04199.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04199.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04199.sdf