CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07416 (6862)

Formula C₁₆H₃₀O₅

MW 302.41

InChIKey JCEXPOMAGTUEEX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 2.9844

PSA 72.83

MR 82.7578

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.36508

PM7_Total_Energy_ev -3848.58137

PM7_Electronic_Energy_ev -29926.47408

PM7_Dipole_Debye 2.09488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.657

PM7_LUMO_Energy_ev 0.947

PM7_COSMO_Area_square_ang 342.62

PM7_COSMO_Volue_cubic_ang 417.88

PM7_Electron_Affinity_ev -0.947

PM7_Ionization_Energy_ev 10.657

PM7_Energy_Gap_ev 11.604

PM7_Global_Hardness_ev 5.802

PM7_Global_Softness_ev 0.1723543605653223

PM7_Chemical_Potential_ev -4.855

PM7_Electronigativity_ev 4.855

PM7_Back_Donation_Energy_ev -1.4505

PM7_Electrophilicity_ev 2.031284470872113

OPENEYE_Name [(2~{S})-2-butanoyloxy-3-hydroxy-propyl] nonanoate

SMILES C(=O)(CCCCCCCC)OCC(CO)OC(=O)CCC

Canonical_SMILES CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC)CO

InChI 1/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3

InChI_3D 1S/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:4,3,8,7,10,12,13,11,9,6,5,14,15,16,1,2,19,17,18,20,21/rA:51cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s6;s4;s5;s8;s9;s10;s11s12;;;s14s15;d1;d2;s14;s1s15;s2s16;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;s19;/rC:;2.2321,2.5981,0;4.8301,1.0981,0;-4,-6.9282,0;-.5,-.866,0;3.0981,2.0981,0;3.9641,1.5981,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;1,3.4641,0;0,1.7321,0;.5,2.5981,0;1,0,0;2.2321,3.5981,0;1.5,4.3301,0;-.5,.866,0;1.366,2.0981,0;4.5801,.6651,0;5.0801,1.5311,0;5.2631,.8481,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;2.8481,1.6651,0;3.3481,2.5311,0;4.2141,2.0311,0;3.7141,1.1651,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;1.25,4.7631,0;

Duplicates DB07416

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07416.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07416.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07416.sdf

Formula	C₁₆H₃₀O₅
MW	302.41
InChIKey	JCEXPOMAGTUEEX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	2.9844
PSA	72.83
MR	82.7578
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.36508
PM7_Total_Energy_ev	-3848.58137
PM7_Electronic_Energy_ev	-29926.47408
PM7_Dipole_Debye	2.09488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.657
PM7_LUMO_Energy_ev	0.947
PM7_COSMO_Area_square_ang	342.62
PM7_COSMO_Volue_cubic_ang	417.88
PM7_Electron_Affinity_ev	-0.947
PM7_Ionization_Energy_ev	10.657
PM7_Energy_Gap_ev	11.604
PM7_Global_Hardness_ev	5.802
PM7_Global_Softness_ev	0.1723543605653223
PM7_Chemical_Potential_ev	-4.855
PM7_Electronigativity_ev	4.855
PM7_Back_Donation_Energy_ev	-1.4505
PM7_Electrophilicity_ev	2.031284470872113
OPENEYE_Name	[(2~{S})-2-butanoyloxy-3-hydroxy-propyl] nonanoate
SMILES	C(=O)(CCCCCCCC)OCC(CO)OC(=O)CCC
Canonical_SMILES	CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC)CO
InChI	1/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3
InChI_3D	1S/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:4,3,8,7,10,12,13,11,9,6,5,14,15,16,1,2,19,17,18,20,21/rA:51cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s6;s4;s5;s8;s9;s10;s11s12;;;s14s15;d1;d2;s14;s1s15;s2s16;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;s19;/rC:;2.2321,2.5981,0;4.8301,1.0981,0;-4,-6.9282,0;-.5,-.866,0;3.0981,2.0981,0;3.9641,1.5981,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;1,3.4641,0;0,1.7321,0;.5,2.5981,0;1,0,0;2.2321,3.5981,0;1.5,4.3301,0;-.5,.866,0;1.366,2.0981,0;4.5801,.6651,0;5.0801,1.5311,0;5.2631,.8481,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;2.8481,1.6651,0;3.3481,2.5311,0;4.2141,2.0311,0;3.7141,1.1651,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;1.25,4.7631,0;
Duplicates	DB07416
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07416.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07416.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07416.sdf