CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9999_s0 (4585)

Formula C₁₇H₂₂O₅

MW 306.36

InChIKey CZIGIXZHIBZWBA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 1.8493

PSA 65.13

MR 78.596

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.45053

PM7_Total_Energy_ev -3860.82204

PM7_Electronic_Energy_ev -30291.67744

PM7_Dipole_Debye 6.99317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.166

PM7_LUMO_Energy_ev 0.586

PM7_COSMO_Area_square_ang 313.23

PM7_COSMO_Volue_cubic_ang 373.6

PM7_Electron_Affinity_ev -0.586

PM7_Ionization_Energy_ev 10.166

PM7_Energy_Gap_ev 10.752

PM7_Global_Hardness_ev 5.376

PM7_Global_Softness_ev 0.18601190476190477

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.344

PM7_Electrophilicity_ev 2.1339378720238096

OPENEYE_Name [(1~{R},2~{R},5~{S},6~{R},7~{S},10~{R},12~{S},14~{R})-5,14-dimethyl-9-methylene-4-oxo-3,13-dioxatetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradecan-7-yl] acetate

SMILES C1(=C)CC(C2C(C(=O)OC2C3C1CC4C3(O4)C)C)OC(=O)C

Canonical_SMILES CC(=O)O[C@H]1CC(=C)[C@H]2[C@H]([C@H]3[C@@H]1[C@H](C)C(=O)O3)[C@@]1([C@H](C2)O1)C

InChI 1/C17H22O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h8,10-15H,1,5-6H2,2-4H3

InChI_3D 1S/C17H22O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h8,10-15H,1,5-6H2,2-4H3/t8-,10-,11-,12-,13+,14+,15+,17-/m0/s1

AuxInfo 1/0/N:3,16,15,17,5,6,1,8,4,7,13,11,10,9,12,2,14,19,18,22,20,21/rA:44cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;s1s6;s2;s7;s8;s6;s9s10;s5s10;s9s11;s4;s8;s14;d2;d4;s2s12;s11s14;s4s13;s3;s3;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;1.6182,-3.3602,0;-.4339,.901,0;-1.5791,-3.0264,0;-.6235,-.7818,0;1.5509,.8346,0;1,0,0;.6342,-3.1816,0;1.6235,-.7818,0;.5,-2.1906,0;2.5149,.5685,0;1.401,-1.7568,0;-.401,-1.7568,0;2.5597,-.4305,0;-1.8016,-4.0014,0;.5035,-4.9267,0;3.007,-1.3248,0;2.052,-4.2611,0;-2.3121,-2.3463,0;2.092,-2.4796,0;3.4024,.1079,0;-.6235,-2.7317,0;-.9325,.9383,0;-.1522,1.3141,0;-1.074,-.9988,0;-.9352,-.3909,0;1.1071,1.0649,0;1.7336,1.3,0;.7831,-.4505,0;.1345,-3.1966,0;2,-1.1108,0;.5,-1.6906,0;2.6975,1.034,0;1.3117,-2.2487,0;-.901,-1.7568,0;-1.3141,-4.1126,0;-2.289,-3.8901,0;-1.9128,-4.4888,0;1.0021,-4.9641,0;.0049,-4.8893,0;.4661,-5.4253,0;3.4542,-1.1012,0;2.5598,-1.5485,0;3.2307,-1.772,0;

Duplicates ChEBI9999_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9999_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9999_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9999_s0.sdf

Formula	C₁₇H₂₂O₅
MW	306.36
InChIKey	CZIGIXZHIBZWBA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	1.8493
PSA	65.13
MR	78.596
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.45053
PM7_Total_Energy_ev	-3860.82204
PM7_Electronic_Energy_ev	-30291.67744
PM7_Dipole_Debye	6.99317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.166
PM7_LUMO_Energy_ev	0.586
PM7_COSMO_Area_square_ang	313.23
PM7_COSMO_Volue_cubic_ang	373.6
PM7_Electron_Affinity_ev	-0.586
PM7_Ionization_Energy_ev	10.166
PM7_Energy_Gap_ev	10.752
PM7_Global_Hardness_ev	5.376
PM7_Global_Softness_ev	0.18601190476190477
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.344
PM7_Electrophilicity_ev	2.1339378720238096
OPENEYE_Name	[(1~{R},2~{R},5~{S},6~{R},7~{S},10~{R},12~{S},14~{R})-5,14-dimethyl-9-methylene-4-oxo-3,13-dioxatetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradecan-7-yl] acetate
SMILES	C1(=C)CC(C2C(C(=O)OC2C3C1CC4C3(O4)C)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@H]1CC(=C)[C@H]2[C@H]([C@H]3[C@@H]1[C@H](C)C(=O)O3)[C@@]1([C@H](C2)O1)C
InChI	1/C17H22O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h8,10-15H,1,5-6H2,2-4H3
InChI_3D	1S/C17H22O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h8,10-15H,1,5-6H2,2-4H3/t8-,10-,11-,12-,13+,14+,15+,17-/m0/s1
AuxInfo	1/0/N:3,16,15,17,5,6,1,8,4,7,13,11,10,9,12,2,14,19,18,22,20,21/rA:44cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;;s1s6;s2;s7;s8;s6;s9s10;s5s10;s9s11;s4;s8;s14;d2;d4;s2s12;s11s14;s4s13;s3;s3;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;1.6182,-3.3602,0;-.4339,.901,0;-1.5791,-3.0264,0;-.6235,-.7818,0;1.5509,.8346,0;1,0,0;.6342,-3.1816,0;1.6235,-.7818,0;.5,-2.1906,0;2.5149,.5685,0;1.401,-1.7568,0;-.401,-1.7568,0;2.5597,-.4305,0;-1.8016,-4.0014,0;.5035,-4.9267,0;3.007,-1.3248,0;2.052,-4.2611,0;-2.3121,-2.3463,0;2.092,-2.4796,0;3.4024,.1079,0;-.6235,-2.7317,0;-.9325,.9383,0;-.1522,1.3141,0;-1.074,-.9988,0;-.9352,-.3909,0;1.1071,1.0649,0;1.7336,1.3,0;.7831,-.4505,0;.1345,-3.1966,0;2,-1.1108,0;.5,-1.6906,0;2.6975,1.034,0;1.3117,-2.2487,0;-.901,-1.7568,0;-1.3141,-4.1126,0;-2.289,-3.8901,0;-1.9128,-4.4888,0;1.0021,-4.9641,0;.0049,-4.8893,0;.4661,-5.4253,0;3.4542,-1.1012,0;2.5598,-1.5485,0;3.2307,-1.772,0;
Duplicates	ChEBI9999_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9999_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9999_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9999_s0.sdf