CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179837 (95766)

Formula C₁₅H₂₀O₅

MW 280.32

InChIKey LCFUOWBIHPHLEN-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 1.9442

PSA 79.29

MR 70.5976

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.64634

PM7_Total_Energy_ev -3587.96281

PM7_Electronic_Energy_ev -26395.87054

PM7_Dipole_Debye 2.26473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.325

PM7_LUMO_Energy_ev 0.421

PM7_COSMO_Area_square_ang 279.87

PM7_COSMO_Volue_cubic_ang 334.19

PM7_Electron_Affinity_ev -0.421

PM7_Ionization_Energy_ev 10.325

PM7_Energy_Gap_ev 10.746

PM7_Global_Hardness_ev 5.373

PM7_Global_Softness_ev 0.18611576400521124

PM7_Chemical_Potential_ev -4.952

PM7_Electronigativity_ev 4.952

PM7_Back_Donation_Energy_ev -1.34325

PM7_Electrophilicity_ev 2.281993672064024

OPENEYE_Name [(1~{S},3~{R},5~{S},7~{R},8~{R},10~{R},11~{R})-10-hydroxy-5,8-dimethyl-9-methylene-12-oxatetracyclo[6.4.0.0^{1,11}.0^{3,7}]dodecan-5-yl] hydrogen carbonate

SMILES C1(=C)C(C2C3(C1(C4CC(CC4C3)(C)OC(=O)O)C)O2)O

Canonical_SMILES OC(=O)O[C@@]1(C)C[C@H]2[C@@H](C1)[C@]1([C@]3(C2)O[C@@H]3[C@@H](C1=C)O)C

InChI 1/C15H20O5/c1-7-10(16)11-15(19-11)5-8-4-13(2,20-12(17)18)6-9(8)14(7,15)3/h8-11,16H,1,4-6H2,2-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H20O5/c1-7-10(16)11-15(19-11)5-8-4-13(2,20-12(17)18)6-9(8)14(7,15)3/h8-11,16H,1,4-6H2,2-3H3,(H,17,18)/t8-,9-,10-,11-,13+,14+,15-/m1/s1

AuxInfo 1/1/N:2,15,14,5,4,6,1,8,9,7,10,3,13,11,12,19,16,18,17,20/E:(17,18)/F:2,15,14,5,4,6,1,8,9,7,10,3,13,11,12,19,18,16,17,20/rA:40cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s4s5;s6s8;s7;s1s9;s4s10s11;s5s6;s11;s13;d3;s10s12;s3;s7;s3s13;s2;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s18;s19;/rC:;-1.0286,-1.4158,0;3.7441,-3.867,0;2.309,.9511,0;3.4271,-.5878,0;2.118,-1.5388,0;-.309,.9511,0;2.618,0,0;1.809,-.5878,0;.5,1.5388,0;1,0,0;1.309,.9511,0;3.118,-1.5388,0;.4592,-1.6643,0;4.8298,-1.9027,0;4.6577,-3.4603,0;1.4135,1.9456,0;3.6396,-4.8616,0;-1.2226,.5443,0;2.9351,-3.2793,0;-.8253,-1.8726,0;-1.5259,-1.3635,0;2.2568,1.4483,0;2.7981,1.055,0;3.6771,-.1548,0;3.8838,-.7912,0;2.1703,-2.0361,0;1.629,-1.6428,0;-.559,1.3841,0;2.618,-.5,0;1.809,-.0878,0;.25,1.9719,0;.9347,-1.8189,0;-.0163,-1.5098,0;.3047,-2.1399,0;4.9337,-1.4136,0;4.7258,-2.3918,0;5.3189,-2.0066,0;4.0441,-5.1555,0;-1.6271,.8382,0;

Duplicates ChEBI179837

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179837.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179837.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179837.sdf

Formula	C₁₅H₂₀O₅
MW	280.32
InChIKey	LCFUOWBIHPHLEN-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	1.9442
PSA	79.29
MR	70.5976
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.64634
PM7_Total_Energy_ev	-3587.96281
PM7_Electronic_Energy_ev	-26395.87054
PM7_Dipole_Debye	2.26473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.325
PM7_LUMO_Energy_ev	0.421
PM7_COSMO_Area_square_ang	279.87
PM7_COSMO_Volue_cubic_ang	334.19
PM7_Electron_Affinity_ev	-0.421
PM7_Ionization_Energy_ev	10.325
PM7_Energy_Gap_ev	10.746
PM7_Global_Hardness_ev	5.373
PM7_Global_Softness_ev	0.18611576400521124
PM7_Chemical_Potential_ev	-4.952
PM7_Electronigativity_ev	4.952
PM7_Back_Donation_Energy_ev	-1.34325
PM7_Electrophilicity_ev	2.281993672064024
OPENEYE_Name	[(1~{S},3~{R},5~{S},7~{R},8~{R},10~{R},11~{R})-10-hydroxy-5,8-dimethyl-9-methylene-12-oxatetracyclo[6.4.0.0^{1,11}.0^{3,7}]dodecan-5-yl] hydrogen carbonate
SMILES	C1(=C)C(C2C3(C1(C4CC(CC4C3)(C)OC(=O)O)C)O2)O
Canonical_SMILES	OC(=O)O[C@@]1(C)C[C@H]2[C@@H](C1)[C@]1([C@]3(C2)O[C@@H]3[C@@H](C1=C)O)C
InChI	1/C15H20O5/c1-7-10(16)11-15(19-11)5-8-4-13(2,20-12(17)18)6-9(8)14(7,15)3/h8-11,16H,1,4-6H2,2-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H20O5/c1-7-10(16)11-15(19-11)5-8-4-13(2,20-12(17)18)6-9(8)14(7,15)3/h8-11,16H,1,4-6H2,2-3H3,(H,17,18)/t8-,9-,10-,11-,13+,14+,15-/m1/s1
AuxInfo	1/1/N:2,15,14,5,4,6,1,8,9,7,10,3,13,11,12,19,16,18,17,20/E:(17,18)/F:2,15,14,5,4,6,1,8,9,7,10,3,13,11,12,19,18,16,17,20/rA:40cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s4s5;s6s8;s7;s1s9;s4s10s11;s5s6;s11;s13;d3;s10s12;s3;s7;s3s13;s2;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s18;s19;/rC:;-1.0286,-1.4158,0;3.7441,-3.867,0;2.309,.9511,0;3.4271,-.5878,0;2.118,-1.5388,0;-.309,.9511,0;2.618,0,0;1.809,-.5878,0;.5,1.5388,0;1,0,0;1.309,.9511,0;3.118,-1.5388,0;.4592,-1.6643,0;4.8298,-1.9027,0;4.6577,-3.4603,0;1.4135,1.9456,0;3.6396,-4.8616,0;-1.2226,.5443,0;2.9351,-3.2793,0;-.8253,-1.8726,0;-1.5259,-1.3635,0;2.2568,1.4483,0;2.7981,1.055,0;3.6771,-.1548,0;3.8838,-.7912,0;2.1703,-2.0361,0;1.629,-1.6428,0;-.559,1.3841,0;2.618,-.5,0;1.809,-.0878,0;.25,1.9719,0;.9347,-1.8189,0;-.0163,-1.5098,0;.3047,-2.1399,0;4.9337,-1.4136,0;4.7258,-2.3918,0;5.3189,-2.0066,0;4.0441,-5.1555,0;-1.6271,.8382,0;
Duplicates	ChEBI179837
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179837.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179837.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179837.sdf