CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08376 (7972)

Formula C₁₇H₃₃O₈P

MW 396.42

InChIKey JAXUAGQDLYDLQB-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 20

Unbranched_Chain 6

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 3.76

logP 3.4915

PSA 129.17

MR 98.4751

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -475.06928

PM7_Total_Energy_ev -5076.5813

PM7_Electronic_Energy_ev -40418.80758

PM7_Dipole_Debye 4.63169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.258

PM7_LUMO_Energy_ev -0.379

PM7_COSMO_Area_square_ang 422.24

PM7_COSMO_Volue_cubic_ang 502.28

PM7_Electron_Affinity_ev 0.379

PM7_Ionization_Energy_ev 10.258

PM7_Energy_Gap_ev 9.879

PM7_Global_Hardness_ev 4.9395

PM7_Global_Softness_ev 0.20244964065188784

PM7_Chemical_Potential_ev -5.3185

PM7_Electronigativity_ev 5.3185

PM7_Back_Donation_Energy_ev -1.234875

PM7_Electrophilicity_ev 2.8632900344164387

OPENEYE_Name [(2~{R})-2-heptanoyloxy-3-phosphonooxy-propyl] heptanoate

SMILES C(=O)(CCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCC

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

InChI 1/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/f/h20-21H

InChI_3D 1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1

AuxInfo 1/1/N:3,4,7,8,11,12,13,14,9,10,5,6,15,16,17,1,2,18,19,20,21,22,23,25,24,26/E:(20,21,22)/F:3,4,7,8,11,12,13,14,9,10,5,6,15,16,17,1,2,18,19,21,22,20,23,25,24,26/E:(20,21)/rA:59cCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10s12;;;s15s16;d1;d2;;;;s1s15;s2s17;s16;d20s21s22s25;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;s22;/rC:;-1.634,2.366,0;-3,-5.1962,0;-1.634,8.366,0;-.5,-.866,0;-1.634,3.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-1,-1.7321,0;-1.634,4.366,0;-2,-3.4641,0;-1.634,6.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,-.134,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-1.134,8.366,0;-2.134,8.366,0;-1.634,8.866,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-2.134,3.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.134,7.366,0;-1.134,7.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.134,4.366,0;-2.134,4.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.134,6.366,0;-1.134,6.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,5.366,0;-2.134,5.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5.933,-.384,0;-5.067,2.116,0;

Duplicates DB08376

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08376.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08376.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08376.sdf

Formula	C₁₇H₃₃O₈P
MW	396.42
InChIKey	JAXUAGQDLYDLQB-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	20
Unbranched_Chain	6
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	3.76
logP	3.4915
PSA	129.17
MR	98.4751
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-475.06928
PM7_Total_Energy_ev	-5076.5813
PM7_Electronic_Energy_ev	-40418.80758
PM7_Dipole_Debye	4.63169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.258
PM7_LUMO_Energy_ev	-0.379
PM7_COSMO_Area_square_ang	422.24
PM7_COSMO_Volue_cubic_ang	502.28
PM7_Electron_Affinity_ev	0.379
PM7_Ionization_Energy_ev	10.258
PM7_Energy_Gap_ev	9.879
PM7_Global_Hardness_ev	4.9395
PM7_Global_Softness_ev	0.20244964065188784
PM7_Chemical_Potential_ev	-5.3185
PM7_Electronigativity_ev	5.3185
PM7_Back_Donation_Energy_ev	-1.234875
PM7_Electrophilicity_ev	2.8632900344164387
OPENEYE_Name	[(2~{R})-2-heptanoyloxy-3-phosphonooxy-propyl] heptanoate
SMILES	C(=O)(CCCCCC)OCC(COP(=O)(O)O)OC(=O)CCCCCC
Canonical_SMILES	CCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC)COP(=O)(O)O
InChI	1/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/f/h20-21H
InChI_3D	1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1
AuxInfo	1/1/N:3,4,7,8,11,12,13,14,9,10,5,6,15,16,17,1,2,18,19,20,21,22,23,25,24,26/E:(20,21,22)/F:3,4,7,8,11,12,13,14,9,10,5,6,15,16,17,1,2,18,19,21,22,20,23,25,24,26/E:(20,21)/rA:59cCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10s12;;;s15s16;d1;d2;;;;s1s15;s2s17;s16;d20s21s22s25;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;s22;/rC:;-1.634,2.366,0;-3,-5.1962,0;-1.634,8.366,0;-.5,-.866,0;-1.634,3.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-1,-1.7321,0;-1.634,4.366,0;-2,-3.4641,0;-1.634,6.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,-.134,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-1.134,8.366,0;-2.134,8.366,0;-1.634,8.866,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-2.134,3.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.134,7.366,0;-1.134,7.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.134,4.366,0;-2.134,4.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.134,6.366,0;-1.134,6.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,5.366,0;-2.134,5.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5.933,-.384,0;-5.067,2.116,0;
Duplicates	DB08376
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08376.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08376.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08376.sdf