CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07349 (6780)

Formula C₁₉H₃₆O₁₀P

MW 455.46

InChIKey UQSXQYRZHMGKIE-VXYXLXGINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 24

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.4789

PSA 158.63

MR 110.336

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -601.29956

PM7_Total_Energy_ev -5955.0507

PM7_Electronic_Energy_ev -52536.24242

PM7_Dipole_Debye 17.17881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.382

PM7_LUMO_Energy_ev 3.017

PM7_COSMO_Area_square_ang 440.06

PM7_COSMO_Volue_cubic_ang 573.86

PM7_Electron_Affinity_ev -3.017

PM7_Ionization_Energy_ev 5.382

PM7_Energy_Gap_ev 8.399

PM7_Global_Hardness_ev 4.1995

PM7_Global_Softness_ev 0.2381235861412073

PM7_Chemical_Potential_ev -1.1825

PM7_Electronigativity_ev 1.1825

PM7_Back_Donation_Energy_ev -1.049875

PM7_Electrophilicity_ev 0.16648484938683178

OPENEYE_Name [(2~{S})-2,3-dihydroxypropyl] [(2~{R})-2-octanoyloxy-3-pentanoyloxy-propyl] phosphate

SMILES C(=O)(CCCC)OCC(COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCC

Canonical_SMILES CCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(14-26-18(22)10-6-4-2)15-28-30(24,25)27-13-16(21)12-20/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)/p-1/fC19H36O10P/q-1

InChI_3D 1S/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(14-26-18(22)10-6-4-2)15-28-30(24,25)27-13-16(21)12-20/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)/t16-,17+/m0/s1

AuxInfo 1/1/N:4,3,8,7,11,9,13,12,10,5,6,14,16,15,17,18,19,1,2,24,25,21,22,20,23,26,28,29,27,30/E:(24,25)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5s7;s6;s8;s10;s11s12;;;;;s14s16;s15s17;;d1;d2;;s14;s18;s1s15;s2s19;s16;s17;s20d23s28s29;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;s17;s18;s19;s24;s25;/rC:;-1.634,2.366,0;-2,-3.4641,0;-1.634,9.366,0;-.5,-.866,0;-1.634,3.366,0;-1.5,-2.5981,0;-1.634,8.366,0;-1,-1.7321,0;-1.634,4.366,0;-1.634,7.366,0;-1.634,5.366,0;-1.634,6.366,0;-9.5,.866,0;-1.5,.866,0;-7.5,.866,0;-3.5,.866,0;-8.5,.866,0;-2.5,.866,0;-5.5,1.866,0;1,0,0;-.7679,1.866,0;-5.5,-.134,0;-10.5,.866,0;-8.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-6.5,.866,0;-4.5,.866,0;-5.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,8.366,0;-2.134,8.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,7.366,0;-1.134,7.366,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,6.366,0;-1.134,6.366,0;-9.5,1.366,0;-9.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-7.5,.366,0;-7.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-8.5,1.366,0;-2.5,.366,0;-10.75,1.299,0;-8.933,-.384,0;

Duplicates DB07349

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07349.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07349.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07349.sdf

Formula	C₁₉H₃₆O₁₀P
MW	455.46
InChIKey	UQSXQYRZHMGKIE-VXYXLXGINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	24
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.4789
PSA	158.63
MR	110.336
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-601.29956
PM7_Total_Energy_ev	-5955.0507
PM7_Electronic_Energy_ev	-52536.24242
PM7_Dipole_Debye	17.17881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.382
PM7_LUMO_Energy_ev	3.017
PM7_COSMO_Area_square_ang	440.06
PM7_COSMO_Volue_cubic_ang	573.86
PM7_Electron_Affinity_ev	-3.017
PM7_Ionization_Energy_ev	5.382
PM7_Energy_Gap_ev	8.399
PM7_Global_Hardness_ev	4.1995
PM7_Global_Softness_ev	0.2381235861412073
PM7_Chemical_Potential_ev	-1.1825
PM7_Electronigativity_ev	1.1825
PM7_Back_Donation_Energy_ev	-1.049875
PM7_Electrophilicity_ev	0.16648484938683178
OPENEYE_Name	[(2~{S})-2,3-dihydroxypropyl] [(2~{R})-2-octanoyloxy-3-pentanoyloxy-propyl] phosphate
SMILES	C(=O)(CCCC)OCC(COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCC
Canonical_SMILES	CCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(14-26-18(22)10-6-4-2)15-28-30(24,25)27-13-16(21)12-20/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)/p-1/fC19H36O10P/q-1
InChI_3D	1S/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(14-26-18(22)10-6-4-2)15-28-30(24,25)27-13-16(21)12-20/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
AuxInfo	1/1/N:4,3,8,7,11,9,13,12,10,5,6,14,16,15,17,18,19,1,2,24,25,21,22,20,23,26,28,29,27,30/E:(24,25)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5s7;s6;s8;s10;s11s12;;;;;s14s16;s15s17;;d1;d2;;s14;s18;s1s15;s2s19;s16;s17;s20d23s28s29;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;s17;s18;s19;s24;s25;/rC:;-1.634,2.366,0;-2,-3.4641,0;-1.634,9.366,0;-.5,-.866,0;-1.634,3.366,0;-1.5,-2.5981,0;-1.634,8.366,0;-1,-1.7321,0;-1.634,4.366,0;-1.634,7.366,0;-1.634,5.366,0;-1.634,6.366,0;-9.5,.866,0;-1.5,.866,0;-7.5,.866,0;-3.5,.866,0;-8.5,.866,0;-2.5,.866,0;-5.5,1.866,0;1,0,0;-.7679,1.866,0;-5.5,-.134,0;-10.5,.866,0;-8.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-6.5,.866,0;-4.5,.866,0;-5.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,8.366,0;-2.134,8.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,7.366,0;-1.134,7.366,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,6.366,0;-1.134,6.366,0;-9.5,1.366,0;-9.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-7.5,.366,0;-7.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-8.5,1.366,0;-2.5,.366,0;-10.75,1.299,0;-8.933,-.384,0;
Duplicates	DB07349
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07349.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07349.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07349.sdf