CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08367 (7961)

Formula C₉H₁₇O₈P

MW 284.2

InChIKey JDTMNMAQWVSSOO-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 1.0066

PSA 129.17

MR 60.4081

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -423.94862

PM7_Total_Energy_ev -3876.60694

PM7_Electronic_Energy_ev -22610.71607

PM7_Dipole_Debye 4.13905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.316

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 306.68

PM7_COSMO_Volue_cubic_ang 317.73

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 10.316

PM7_Energy_Gap_ev 9.868

PM7_Global_Hardness_ev 4.934

PM7_Global_Softness_ev 0.20267531414673692

PM7_Chemical_Potential_ev -5.382

PM7_Electronigativity_ev 5.382

PM7_Back_Donation_Energy_ev -1.2335

PM7_Electrophilicity_ev 2.935338873125253

OPENEYE_Name [(2~{R})-2-formyloxy-3-phosphonooxy-propyl] pentanoate

SMILES C(=O)OC(COC(=O)CCCC)COP(=O)(O)O

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

InChI 1/C9H17O8P/c1-2-3-4-9(11)15-5-8(16-7-10)6-17-18(12,13)14/h7-8H,2-6H2,1H3,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C9H17O8P/c1-2-3-4-9(11)15-5-8(16-7-10)6-17-18(12,13)14/h7-8H,2-6H2,1H3,(H2,12,13,14)/t8-/m1/s1

AuxInfo 1/1/N:3,5,6,4,7,8,1,9,2,10,11,12,13,14,16,15,17,18/E:(12,13,14)/F:3,5,6,4,7,8,1,9,2,10,11,13,14,12,16,15,17,18/E:(12,13)/rA:35cCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;;;s7s8;d1;d2;;;;s1s9;s2s7;s8;d12s13s14s17;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;/rC:;-1.7321,-3.7321,0;-5.1962,-5.7321,0;-2.5981,-4.2321,0;-4.3301,-5.2321,0;-3.4641,-4.7321,0;-.866,-2.2321,0;.866,-1.2321,0;0,-1.7321,0;1,0,0;-.866,-4.2321,0;3.4641,.2679,0;2.0981,.634,0;3.0981,-1.0981,0;-.5,-.866,0;-1.7321,-2.7321,0;1.7321,-.7321,0;2.5981,-.2321,0;-.25,.433,0;-4.9462,-6.1651,0;-5.4462,-5.299,0;-5.6292,-5.9821,0;-2.3481,-4.6651,0;-2.8481,-3.799,0;-4.5801,-4.799,0;-4.0801,-5.6651,0;-3.2141,-5.1651,0;-3.7141,-4.299,0;-.616,-2.6651,0;-1.116,-1.799,0;1.116,-1.6651,0;.616,-.799,0;.25,-2.1651,0;2.3481,1.067,0;2.8481,-1.5311,0;

Duplicates DB08367

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08367.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08367.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08367.sdf

Formula	C₉H₁₇O₈P
MW	284.2
InChIKey	JDTMNMAQWVSSOO-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	1.0066
PSA	129.17
MR	60.4081
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-423.94862
PM7_Total_Energy_ev	-3876.60694
PM7_Electronic_Energy_ev	-22610.71607
PM7_Dipole_Debye	4.13905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.316
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	306.68
PM7_COSMO_Volue_cubic_ang	317.73
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	10.316
PM7_Energy_Gap_ev	9.868
PM7_Global_Hardness_ev	4.934
PM7_Global_Softness_ev	0.20267531414673692
PM7_Chemical_Potential_ev	-5.382
PM7_Electronigativity_ev	5.382
PM7_Back_Donation_Energy_ev	-1.2335
PM7_Electrophilicity_ev	2.935338873125253
OPENEYE_Name	[(2~{R})-2-formyloxy-3-phosphonooxy-propyl] pentanoate
SMILES	C(=O)OC(COC(=O)CCCC)COP(=O)(O)O
Canonical_SMILES	CCCCC(=O)OC[C@H](COP(=O)(O)O)OC=O
InChI	1/C9H17O8P/c1-2-3-4-9(11)15-5-8(16-7-10)6-17-18(12,13)14/h7-8H,2-6H2,1H3,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C9H17O8P/c1-2-3-4-9(11)15-5-8(16-7-10)6-17-18(12,13)14/h7-8H,2-6H2,1H3,(H2,12,13,14)/t8-/m1/s1
AuxInfo	1/1/N:3,5,6,4,7,8,1,9,2,10,11,12,13,14,16,15,17,18/E:(12,13,14)/F:3,5,6,4,7,8,1,9,2,10,11,13,14,12,16,15,17,18/E:(12,13)/rA:35cCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;;;s7s8;d1;d2;;;;s1s9;s2s7;s8;d12s13s14s17;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;/rC:;-1.7321,-3.7321,0;-5.1962,-5.7321,0;-2.5981,-4.2321,0;-4.3301,-5.2321,0;-3.4641,-4.7321,0;-.866,-2.2321,0;.866,-1.2321,0;0,-1.7321,0;1,0,0;-.866,-4.2321,0;3.4641,.2679,0;2.0981,.634,0;3.0981,-1.0981,0;-.5,-.866,0;-1.7321,-2.7321,0;1.7321,-.7321,0;2.5981,-.2321,0;-.25,.433,0;-4.9462,-6.1651,0;-5.4462,-5.299,0;-5.6292,-5.9821,0;-2.3481,-4.6651,0;-2.8481,-3.799,0;-4.5801,-4.799,0;-4.0801,-5.6651,0;-3.2141,-5.1651,0;-3.7141,-4.299,0;-.616,-2.6651,0;-1.116,-1.799,0;1.116,-1.6651,0;.616,-.799,0;.25,-2.1651,0;2.3481,1.067,0;2.8481,-1.5311,0;
Duplicates	DB08367
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08367.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08367.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08367.sdf