CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8041 (3596)

Formula C₂₁H₂₆O₆

MW 374.43

InChIKey YNGLXZUKGYZCFL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3

PSA 71.06

MR 99.601

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.32521

PM7_Total_Energy_ev -4700.79483

PM7_Electronic_Energy_ev -40865.41506

PM7_Dipole_Debye 4.98887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.664

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 369.32

PM7_COSMO_Volue_cubic_ang 457.21

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 9.664

PM7_Energy_Gap_ev 9.279

PM7_Global_Hardness_ev 4.6395

PM7_Global_Softness_ev 0.21554046772281496

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -1.159875

PM7_Electrophilicity_ev 2.720724242914107

OPENEYE_Name [(1~{S},2~{S},6~{R},7~{S},9~{Z},11~{S})-11-ethoxy-9,13-dimethyl-5-methylene-4-oxo-3,14-dioxatricyclo[9.2.1.0^{2,6}]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate

SMILES C1=C(CC(C2C(=C)C(=O)OC2C3C(=CC1(O3)OCC)C)OC(=O)C(=C)C)C

Canonical_SMILES CCO[C@]12/C=C(/C)C[C@@H]([C@@H]3[C@@H]([C@@H](O2)C(=C1)C)OC(=O)C3=C)OC(=O)C(=C)C

InChI 1/C21H26O6/c1-7-24-21-9-12(4)8-15(25-19(22)11(2)3)16-14(6)20(23)26-18(16)17(27-21)13(5)10-21/h9-10,15-18H,2,6-8H2,1,3-5H3

InChI_3D 1S/C21H26O6/c1-7-24-21-9-12(4)8-15(25-19(22)11(2)3)16-14(6)20(23)26-18(16)17(27-21)13(5)10-21/h9-10,15-18H,2,6-8H2,1,3-5H3/b12-9-/t15-,16+,17-,18-,21-/m0/s1

AuxInfo 1/0/N:20,8,19,17,18,7,21,11,1,2,9,3,4,5,15,13,12,14,10,6,16,23,22,27,26,24,25/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;d2;;s5;d5;;d8;s9;s3;s4;s5;s12s13;s11s13;s1s2;s3;s4;s9;;s20;d6;d10;s6s14;s12s16;s10s15;s16s21;s1;s2;s7;s7;s8;s8;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;-4.8053,1.5629,0;1,0,0;-3.9393,1.0629,0;.2679,2.7321,0;-.5981,2.2321,0;.2679,3.7321,0;5.2476,2.8571,0;4.3816,2.3571,0;4.3816,1.3571,0;1.5,.866,0;-3.1962,1.7321,0;1.134,2.2321,0;-2.3301,2.2321,0;2,1.7321,0;-4.5974,2.5411,0;1.5,-.866,0;-3.8348,.0684,0;3.5155,2.8571,0;-4.5974,5.5411,0;-4.5974,4.5411,0;-.5981,1.2321,0;5.2476,.8571,0;-1.4641,2.7321,0;-3.6029,2.6456,0;3.5155,.8571,0;-4.5974,3.5411,0;-.25,.433,0;-5.2621,1.3596,0;.701,3.9821,0;-.1651,3.9821,0;5.6806,2.6071,0;5.2476,3.3571,0;1.067,1.116,0;1.933,.616,0;-2.9023,1.3275,0;1.384,2.6651,0;-2.5801,2.6651,0;2.25,2.1651,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-3.3375,.1207,0;-3.7825,-.4289,0;-4.332,.0161,0;3.7655,3.2901,0;3.2655,2.424,0;3.0825,3.1071,0;-5.0974,5.5411,0;-4.0974,5.5411,0;-4.5974,6.0411,0;-4.0974,4.5411,0;-5.0974,4.5411,0;

Duplicates ChEBI8041

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8041.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8041.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8041.sdf

Formula	C₂₁H₂₆O₆
MW	374.43
InChIKey	YNGLXZUKGYZCFL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3
PSA	71.06
MR	99.601
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.32521
PM7_Total_Energy_ev	-4700.79483
PM7_Electronic_Energy_ev	-40865.41506
PM7_Dipole_Debye	4.98887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.664
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	369.32
PM7_COSMO_Volue_cubic_ang	457.21
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	9.664
PM7_Energy_Gap_ev	9.279
PM7_Global_Hardness_ev	4.6395
PM7_Global_Softness_ev	0.21554046772281496
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-1.159875
PM7_Electrophilicity_ev	2.720724242914107
OPENEYE_Name	[(1~{S},2~{S},6~{R},7~{S},9~{Z},11~{S})-11-ethoxy-9,13-dimethyl-5-methylene-4-oxo-3,14-dioxatricyclo[9.2.1.0^{2,6}]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
SMILES	C1=C(CC(C2C(=C)C(=O)OC2C3C(=CC1(O3)OCC)C)OC(=O)C(=C)C)C
Canonical_SMILES	CCO[C@]12/C=C(/C)C[C@@H]([C@@H]3[C@@H]([C@@H](O2)C(=C1)C)OC(=O)C3=C)OC(=O)C(=C)C
InChI	1/C21H26O6/c1-7-24-21-9-12(4)8-15(25-19(22)11(2)3)16-14(6)20(23)26-18(16)17(27-21)13(5)10-21/h9-10,15-18H,2,6-8H2,1,3-5H3
InChI_3D	1S/C21H26O6/c1-7-24-21-9-12(4)8-15(25-19(22)11(2)3)16-14(6)20(23)26-18(16)17(27-21)13(5)10-21/h9-10,15-18H,2,6-8H2,1,3-5H3/b12-9-/t15-,16+,17-,18-,21-/m0/s1
AuxInfo	1/0/N:20,8,19,17,18,7,21,11,1,2,9,3,4,5,15,13,12,14,10,6,16,23,22,27,26,24,25/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;d2;;s5;d5;;d8;s9;s3;s4;s5;s12s13;s11s13;s1s2;s3;s4;s9;;s20;d6;d10;s6s14;s12s16;s10s15;s16s21;s1;s2;s7;s7;s8;s8;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;-4.8053,1.5629,0;1,0,0;-3.9393,1.0629,0;.2679,2.7321,0;-.5981,2.2321,0;.2679,3.7321,0;5.2476,2.8571,0;4.3816,2.3571,0;4.3816,1.3571,0;1.5,.866,0;-3.1962,1.7321,0;1.134,2.2321,0;-2.3301,2.2321,0;2,1.7321,0;-4.5974,2.5411,0;1.5,-.866,0;-3.8348,.0684,0;3.5155,2.8571,0;-4.5974,5.5411,0;-4.5974,4.5411,0;-.5981,1.2321,0;5.2476,.8571,0;-1.4641,2.7321,0;-3.6029,2.6456,0;3.5155,.8571,0;-4.5974,3.5411,0;-.25,.433,0;-5.2621,1.3596,0;.701,3.9821,0;-.1651,3.9821,0;5.6806,2.6071,0;5.2476,3.3571,0;1.067,1.116,0;1.933,.616,0;-2.9023,1.3275,0;1.384,2.6651,0;-2.5801,2.6651,0;2.25,2.1651,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-3.3375,.1207,0;-3.7825,-.4289,0;-4.332,.0161,0;3.7655,3.2901,0;3.2655,2.424,0;3.0825,3.1071,0;-5.0974,5.5411,0;-4.0974,5.5411,0;-4.5974,6.0411,0;-4.0974,4.5411,0;-5.0974,4.5411,0;
Duplicates	ChEBI8041
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8041.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8041.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8041.sdf