CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11638_s0 (9338)

Formula C₁₅H₂₄O₅

MW 284.35

InChIKey BJDCWCLMFKKGEE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 2.1867

PSA 57.15

MR 71.3408

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.27821

PM7_Total_Energy_ev -3640.72061

PM7_Electronic_Energy_ev -29596.96267

PM7_Dipole_Debye 4.11421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev 0.532

PM7_COSMO_Area_square_ang 273.53

PM7_COSMO_Volue_cubic_ang 335.63

PM7_Electron_Affinity_ev -0.532

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 10.077

PM7_Global_Hardness_ev 5.0385

PM7_Global_Softness_ev 0.19847176739108863

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -1.259625

PM7_Electrophilicity_ev 2.015336136747048

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

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

Canonical_SMILES O[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/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3

InChI_3D 1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10-,11-,12+,13+,14+,15+/m1/s1

AuxInfo 1/0/N:13,14,15,3,1,2,4,7,8,6,5,10,9,12,11,20,16,17,19,18/rA:44cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s6;s5;;s8;s5s6s9;s4;s7;s8;s12;s9s10;s9s12;s11;s12s18;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;/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;1.2855,2.5961,0;3.408,-4.1248,0;2.8542,.2139,0;3.2219,-1.3972,0;1,0,0;.0112,.149,0;3.1089,1.474,0;-.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;.7518,.9458,0;2.3415,-1.1948,0;2.0714,1.4697,0;-1.4735,-2.8004,0;-1.8155,-1.8607,0;-2.1143,-2.5016,0;.7856,2.6086,0;1.7853,2.5837,0;1.2979,3.096,0;2.9136,-4.1993,0;3.9024,-4.0503,0;3.4825,-4.6192,0;3.5355,1.2133,0;

Duplicates DB11638_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11638_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11638_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11638_s0.sdf

Formula	C₁₅H₂₄O₅
MW	284.35
InChIKey	BJDCWCLMFKKGEE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	2.1867
PSA	57.15
MR	71.3408
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.27821
PM7_Total_Energy_ev	-3640.72061
PM7_Electronic_Energy_ev	-29596.96267
PM7_Dipole_Debye	4.11421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	0.532
PM7_COSMO_Area_square_ang	273.53
PM7_COSMO_Volue_cubic_ang	335.63
PM7_Electron_Affinity_ev	-0.532
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	10.077
PM7_Global_Hardness_ev	5.0385
PM7_Global_Softness_ev	0.19847176739108863
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-1.259625
PM7_Electrophilicity_ev	2.015336136747048
OPENEYE_Name	(1~{S},4~{R},5~{R},8~{R},9~{R},10~{S},12~{S},13~{S})-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-ol
SMILES	C1CC(C2CCC3(OC4C2(C1C(C(O4)O)C)OO3)C)C
Canonical_SMILES	O[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/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3
InChI_3D	1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10-,11-,12+,13+,14+,15+/m1/s1
AuxInfo	1/0/N:13,14,15,3,1,2,4,7,8,6,5,10,9,12,11,20,16,17,19,18/rA:44cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s6;s5;;s8;s5s6s9;s4;s7;s8;s12;s9s10;s9s12;s11;s12s18;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;/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;1.2855,2.5961,0;3.408,-4.1248,0;2.8542,.2139,0;3.2219,-1.3972,0;1,0,0;.0112,.149,0;3.1089,1.474,0;-.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;.7518,.9458,0;2.3415,-1.1948,0;2.0714,1.4697,0;-1.4735,-2.8004,0;-1.8155,-1.8607,0;-2.1143,-2.5016,0;.7856,2.6086,0;1.7853,2.5837,0;1.2979,3.096,0;2.9136,-4.1993,0;3.9024,-4.0503,0;3.4825,-4.6192,0;3.5355,1.2133,0;
Duplicates	DB11638_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11638_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11638_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11638_s0.sdf