CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13851 (11657)

Formula C₁₇H₂₈O₅

MW 312.41

InChIKey NLYNIRQVMRLPIQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 3.2309

PSA 46.15

MR 80.878

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.71476

PM7_Total_Energy_ev -3940.44225

PM7_Electronic_Energy_ev -34133.60977

PM7_Dipole_Debye 1.98534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev 0.515

PM7_COSMO_Area_square_ang 310.45

PM7_COSMO_Volue_cubic_ang 382.51

PM7_Electron_Affinity_ev -0.515

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 9.815

PM7_Global_Hardness_ev 4.9075

PM7_Global_Softness_ev 0.20376974019358127

PM7_Chemical_Potential_ev -4.3925

PM7_Electronigativity_ev 4.3925

PM7_Back_Donation_Energy_ev -1.226875

PM7_Electrophilicity_ev 1.9657724146714213

OPENEYE_Name (1~{R},4~{S},5~{R},8~{S},9~{R},10~{S},12~{R},13~{R})-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane

SMILES C1CC(C2CCC3(OC4C2(C1C(C(O4)OCC)C)OO3)C)C

Canonical_SMILES CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3

InChI 1/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3

InChI_3D 1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1

AuxInfo 1/0/N:16,13,14,15,17,3,1,2,4,7,8,6,5,10,9,12,11,22,18,19,21,20/rA:50cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s6;s5;;s8;s5s6s9;s4;s7;s8;s12;;s16;s9s10;s9s12;s11;s12s20;s10s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;1.3653,-2.6629,0;-.5,-.866,0;2.3209,-2.9577,0;.8765,-.0842,0;1,-1.7321,0;0,-1.7321,0;1.2419,.8467,0;2.4888,-.717,0;2.2307,.9957,0;1.5,-.866,0;3.1472,-2.3944,0;-1.6445,-2.3306,0;-.4735,1.1934,0;3.408,-4.1248,0;1.0364,4.5504,0;1.3548,3.6025,0;2.8542,.2139,0;3.2219,-1.3972,0;1,0,0;.0112,.149,0;1.6733,2.6546,0;-.4698,.171,0;.0868,.4924,0;1.328,-3.1615,0;.8709,-2.7374,0;-.883,-1.1874,0;-.883,-.5446,0;2.6874,-3.2978,0;2.0709,-3.3907,0;.6938,-.5496,0;1.4986,-1.7694,0;.0868,-2.2245,0;1.2543,1.3465,0;2.3415,-1.1948,0;2.6698,1.2348,0;-1.4735,-2.8004,0;-1.8155,-1.8607,0;-2.1143,-2.5016,0;-.5725,.7033,0;-.3744,1.6835,0;-.9635,1.2925,0;2.9136,-4.1993,0;3.9024,-4.0503,0;3.4825,-4.6192,0;.5624,4.3912,0;1.5103,4.7097,0;.8771,5.0244,0;1.8288,3.7618,0;.8809,3.4433,0;

Duplicates DB13851

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13851.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13851.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13851.sdf

Formula	C₁₇H₂₈O₅
MW	312.41
InChIKey	NLYNIRQVMRLPIQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	3.2309
PSA	46.15
MR	80.878
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.71476
PM7_Total_Energy_ev	-3940.44225
PM7_Electronic_Energy_ev	-34133.60977
PM7_Dipole_Debye	1.98534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	0.515
PM7_COSMO_Area_square_ang	310.45
PM7_COSMO_Volue_cubic_ang	382.51
PM7_Electron_Affinity_ev	-0.515
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	9.815
PM7_Global_Hardness_ev	4.9075
PM7_Global_Softness_ev	0.20376974019358127
PM7_Chemical_Potential_ev	-4.3925
PM7_Electronigativity_ev	4.3925
PM7_Back_Donation_Energy_ev	-1.226875
PM7_Electrophilicity_ev	1.9657724146714213
OPENEYE_Name	(1~{R},4~{S},5~{R},8~{S},9~{R},10~{S},12~{R},13~{R})-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane
SMILES	C1CC(C2CCC3(OC4C2(C1C(C(O4)OCC)C)OO3)C)C
Canonical_SMILES	CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
InChI	1/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3
InChI_3D	1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1
AuxInfo	1/0/N:16,13,14,15,17,3,1,2,4,7,8,6,5,10,9,12,11,22,18,19,21,20/rA:50cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s6;s5;;s8;s5s6s9;s4;s7;s8;s12;;s16;s9s10;s9s12;s11;s12s20;s10s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;1.3653,-2.6629,0;-.5,-.866,0;2.3209,-2.9577,0;.8765,-.0842,0;1,-1.7321,0;0,-1.7321,0;1.2419,.8467,0;2.4888,-.717,0;2.2307,.9957,0;1.5,-.866,0;3.1472,-2.3944,0;-1.6445,-2.3306,0;-.4735,1.1934,0;3.408,-4.1248,0;1.0364,4.5504,0;1.3548,3.6025,0;2.8542,.2139,0;3.2219,-1.3972,0;1,0,0;.0112,.149,0;1.6733,2.6546,0;-.4698,.171,0;.0868,.4924,0;1.328,-3.1615,0;.8709,-2.7374,0;-.883,-1.1874,0;-.883,-.5446,0;2.6874,-3.2978,0;2.0709,-3.3907,0;.6938,-.5496,0;1.4986,-1.7694,0;.0868,-2.2245,0;1.2543,1.3465,0;2.3415,-1.1948,0;2.6698,1.2348,0;-1.4735,-2.8004,0;-1.8155,-1.8607,0;-2.1143,-2.5016,0;-.5725,.7033,0;-.3744,1.6835,0;-.9635,1.2925,0;2.9136,-4.1993,0;3.9024,-4.0503,0;3.4825,-4.6192,0;.5624,4.3912,0;1.5103,4.7097,0;.8771,5.0244,0;1.8288,3.7618,0;.8809,3.4433,0;
Duplicates	DB13851
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13851.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13851.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13851.sdf