CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13132 (10893)

Formula C₁₅H₂₂O₅

MW 282.34

InChIKey BLUAFEHZUWYNDE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 2.3949

PSA 53.99

MR 70.379

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.31091

PM7_Total_Energy_ev -3614.09302

PM7_Electronic_Energy_ev -28619.85635

PM7_Dipole_Debye 5.98513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.056

PM7_LUMO_Energy_ev 0.204

PM7_COSMO_Area_square_ang 271.89

PM7_COSMO_Volue_cubic_ang 330.45

PM7_Electron_Affinity_ev -0.204

PM7_Ionization_Energy_ev 10.056

PM7_Energy_Gap_ev 10.26

PM7_Global_Hardness_ev 5.13

PM7_Global_Softness_ev 0.1949317738791423

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -1.2825

PM7_Electrophilicity_ev 2.365056140350877

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

SMILES C1(=O)C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C

Canonical_SMILES O=C1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3

InChI 1/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3

InChI_3D 1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1

AuxInfo 1/0/N:14,13,15,4,2,3,5,9,6,8,7,1,10,12,11,16,17,18,20,19/rA:42cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1;s2s6;s3;s4s8;;s7s8s10;s5;s6;s9;s12;d1;s1s10;s10s12;s11;s12s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.5,-2.5981,0;2.4888,-2.7471,0;0,-3.4641,0;3.2219,-2.0669,0;-.5,-.866,0;0,-1.7321,0;1.5,-2.5981,0;1,-3.4641,0;1.3653,-.8012,0;1,-1.7321,0;3.1472,-1.0697,0;-1.266,-.2232,0;.6961,-5.1875,0;4.7762,-1.7091,0;-.5,.866,0;.7419,-.0193,0;2.3209,-.5064,0;0,-1.7321,0;-.6235,-2.5139,0;-.883,-2.9195,0;-.883,-2.2767,0;2.9019,-3.0288,0;2.3062,-3.2126,0;.0868,-3.9565,0;-.4698,-3.6351,0;3.6997,-1.9196,0;3.4719,-2.5,0;-.883,-1.1874,0;.25,-1.299,0;1.7817,-2.185,0;1.4698,-3.6351,0;1.7054,-1.1677,0;-1.5874,-.6063,0;-1.6491,.0982,0;-.9447,.1598,0;.2037,-5.1007,0;1.1885,-5.2743,0;.6093,-5.6799,0;4.9589,-1.2437,0;4.5935,-2.1745,0;5.2416,-1.8918,0;

Duplicates DB13132

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13132.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13132.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13132.sdf

Formula	C₁₅H₂₂O₅
MW	282.34
InChIKey	BLUAFEHZUWYNDE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	2.3949
PSA	53.99
MR	70.379
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.31091
PM7_Total_Energy_ev	-3614.09302
PM7_Electronic_Energy_ev	-28619.85635
PM7_Dipole_Debye	5.98513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.056
PM7_LUMO_Energy_ev	0.204
PM7_COSMO_Area_square_ang	271.89
PM7_COSMO_Volue_cubic_ang	330.45
PM7_Electron_Affinity_ev	-0.204
PM7_Ionization_Energy_ev	10.056
PM7_Energy_Gap_ev	10.26
PM7_Global_Hardness_ev	5.13
PM7_Global_Softness_ev	0.1949317738791423
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-1.2825
PM7_Electrophilicity_ev	2.365056140350877
OPENEYE_Name	(1~{R},4~{S},5~{R},8~{S},9~{R},12~{S},13~{R})-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-one
SMILES	C1(=O)C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C
Canonical_SMILES	O=C1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
InChI	1/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3
InChI_3D	1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1
AuxInfo	1/0/N:14,13,15,4,2,3,5,9,6,8,7,1,10,12,11,16,17,18,20,19/rA:42cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1;s2s6;s3;s4s8;;s7s8s10;s5;s6;s9;s12;d1;s1s10;s10s12;s11;s12s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.5,-2.5981,0;2.4888,-2.7471,0;0,-3.4641,0;3.2219,-2.0669,0;-.5,-.866,0;0,-1.7321,0;1.5,-2.5981,0;1,-3.4641,0;1.3653,-.8012,0;1,-1.7321,0;3.1472,-1.0697,0;-1.266,-.2232,0;.6961,-5.1875,0;4.7762,-1.7091,0;-.5,.866,0;.7419,-.0193,0;2.3209,-.5064,0;0,-1.7321,0;-.6235,-2.5139,0;-.883,-2.9195,0;-.883,-2.2767,0;2.9019,-3.0288,0;2.3062,-3.2126,0;.0868,-3.9565,0;-.4698,-3.6351,0;3.6997,-1.9196,0;3.4719,-2.5,0;-.883,-1.1874,0;.25,-1.299,0;1.7817,-2.185,0;1.4698,-3.6351,0;1.7054,-1.1677,0;-1.5874,-.6063,0;-1.6491,.0982,0;-.9447,.1598,0;.2037,-5.1007,0;1.1885,-5.2743,0;.6093,-5.6799,0;4.9589,-1.2437,0;4.5935,-2.1745,0;5.2416,-1.8918,0;
Duplicates	DB13132
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13132.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13132.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13132.sdf