CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6091 (2678)

Formula C₂₄H₃₂O₈

MW 448.51

InChIKey CEUOLEQPGHORRY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.6927

PSA 92.82

MR 110.752

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.14571

PM7_Total_Energy_ev -5741.18455

PM7_Electronic_Energy_ev -57089.16557

PM7_Dipole_Debye 2.94096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.628

PM7_LUMO_Energy_ev 0.722

PM7_COSMO_Area_square_ang 392.58

PM7_COSMO_Volue_cubic_ang 526.52

PM7_Electron_Affinity_ev -0.722

PM7_Ionization_Energy_ev 9.628

PM7_Energy_Gap_ev 10.35

PM7_Global_Hardness_ev 5.175

PM7_Global_Softness_ev 0.1932367149758454

PM7_Chemical_Potential_ev -4.453

PM7_Electronigativity_ev 4.453

PM7_Back_Donation_Energy_ev -1.29375

PM7_Electrophilicity_ev 1.9158656038647344

OPENEYE_Name [(1~{R},2~{S},4~{R},5~{S},6~{R},8~{R},10~{R},11~{R})-5-[(3~{a}~{S},5~{S},6~{a}~{S})-3~{a},4,5,6~{a}-tetrahydrofuro[2,3-b]furan-5-yl]-10-acetoxy-4,5-dimethyl-spiro[9-oxatricyclo[6.2.2.0^{1,6}]dodecane-11,2'-oxirane]-2-yl] acetate

SMILES C1=COC2C1CC(O2)C3(C4CC5CC6(C4(C(CC3C)OC(=O)C)C(O5)OC(=O)C)CO6)C

Canonical_SMILES CC(=O)O[C@H]1C[C@@H](C)[C@]([C@@H]2[C@]31[C@@H](OC(=O)C)O[C@H](C2)C[C@]13OC1)(C)[C@@H]1C[C@@H]2[C@H](O1)OC=C2

InChI 1/C24H32O8/c1-12-7-19(29-13(2)25)24-17(22(12,4)18-8-15-5-6-27-20(15)32-18)9-16(10-23(24)11-28-23)31-21(24)30-14(3)26/h5-6,12,15-21H,7-11H2,1-4H3

InChI_3D 1S/C24H32O8/c1-12-7-19(29-13(2)25)24-17(22(12,4)18-8-15-5-6-27-20(15)32-18)9-16(10-23(24)11-28-23)31-21(24)30-14(3)26/h5-6,12,15-21H,7-11H2,1-4H3/t12-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+/m1/s1

AuxInfo 1/0/N:23,21,22,24,1,2,7,5,6,8,9,12,3,4,10,14,11,13,15,16,17,19,20,18,25,26,27,28,31,32,30,29/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s1s5;s6;s7;s5;s6s8;s7;s10;;s11s15s17;s11s12s13;s8s9s18;s3;s4;s12;s19;d3;d4;s2s16;s9s20;s13s16;s14s17;s3s15;s4s17;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;-.5842,.8117,0;7.504,2.3756,0;6.8595,5.8988,0;1.9073,-.0111,0;3.7571,3.6954,0;5.3342,1.1433,0;5.2305,4.6059,0;6.6069,4.2809,0;.9526,.3046,0;4.2828,2.8447,0;4.3346,1.1134,0;2.5026,.7996,0;4.231,4.576,0;5.808,2.0239,0;.9571,1.3047,0;5.7562,3.7552,0;5.2823,2.8746,0;3.8089,1.9641,0;5.7562,3.7552,0;8.2505,3.041,0;7.606,6.5643,0;4.6899,-.6002,0;2.4353,3.0483,0;7.707,1.3964,0;5.91,6.2126,0;.0074,1.6181,0;6.6368,3.2813,0;1.9156,1.616,0;5.2305,4.6059,0;6.5545,2.6893,0;7.0625,4.9197,0;-.1567,-.4748,0;-1.0842,.814,0;2.339,-.2633,0;1.7016,-.4668,0;3.3839,3.3626,0;3.3646,4.0051,0;5.8089,.9864,0;5.2621,.6485,0;5.129,5.0955,0;5.695,4.7909,0;6.4219,4.7454,0;7.0965,4.3824,0;.9501,-.1954,0;4.5197,3.285,0;3.8701,.9284,0;2.8725,.4632,0;3.9681,5.0013,0;6.2005,1.7141,0;.9583,1.8047,0;6.1487,3.4454,0;8.5832,2.6678,0;7.9178,3.4142,0;8.6237,3.3737,0;7.2733,6.9375,0;7.9387,6.191,0;7.9792,6.897,0;5.1795,-.4986,0;4.2003,-.7017,0;4.7914,-1.0897,0;2.1255,2.6559,0;2.7451,3.4408,0;2.0428,3.3581,0;

Duplicates ChEBI6091

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6091.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6091.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6091.sdf

Formula	C₂₄H₃₂O₈
MW	448.51
InChIKey	CEUOLEQPGHORRY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.6927
PSA	92.82
MR	110.752
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.14571
PM7_Total_Energy_ev	-5741.18455
PM7_Electronic_Energy_ev	-57089.16557
PM7_Dipole_Debye	2.94096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.628
PM7_LUMO_Energy_ev	0.722
PM7_COSMO_Area_square_ang	392.58
PM7_COSMO_Volue_cubic_ang	526.52
PM7_Electron_Affinity_ev	-0.722
PM7_Ionization_Energy_ev	9.628
PM7_Energy_Gap_ev	10.35
PM7_Global_Hardness_ev	5.175
PM7_Global_Softness_ev	0.1932367149758454
PM7_Chemical_Potential_ev	-4.453
PM7_Electronigativity_ev	4.453
PM7_Back_Donation_Energy_ev	-1.29375
PM7_Electrophilicity_ev	1.9158656038647344
OPENEYE_Name	[(1~{R},2~{S},4~{R},5~{S},6~{R},8~{R},10~{R},11~{R})-5-[(3~{a}~{S},5~{S},6~{a}~{S})-3~{a},4,5,6~{a}-tetrahydrofuro[2,3-b]furan-5-yl]-10-acetoxy-4,5-dimethyl-spiro[9-oxatricyclo[6.2.2.0^{1,6}]dodecane-11,2'-oxirane]-2-yl] acetate
SMILES	C1=COC2C1CC(O2)C3(C4CC5CC6(C4(C(CC3C)OC(=O)C)C(O5)OC(=O)C)CO6)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@@H](C)[C@]([C@@H]2[C@]31[C@@H](OC(=O)C)O[C@H](C2)C[C@]13OC1)(C)[C@@H]1C[C@@H]2[C@H](O1)OC=C2
InChI	1/C24H32O8/c1-12-7-19(29-13(2)25)24-17(22(12,4)18-8-15-5-6-27-20(15)32-18)9-16(10-23(24)11-28-23)31-21(24)30-14(3)26/h5-6,12,15-21H,7-11H2,1-4H3
InChI_3D	1S/C24H32O8/c1-12-7-19(29-13(2)25)24-17(22(12,4)18-8-15-5-6-27-20(15)32-18)9-16(10-23(24)11-28-23)31-21(24)30-14(3)26/h5-6,12,15-21H,7-11H2,1-4H3/t12-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+/m1/s1
AuxInfo	1/0/N:23,21,22,24,1,2,7,5,6,8,9,12,3,4,10,14,11,13,15,16,17,19,20,18,25,26,27,28,31,32,30,29/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s1s5;s6;s7;s5;s6s8;s7;s10;;s11s15s17;s11s12s13;s8s9s18;s3;s4;s12;s19;d3;d4;s2s16;s9s20;s13s16;s14s17;s3s15;s4s17;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;-.5842,.8117,0;7.504,2.3756,0;6.8595,5.8988,0;1.9073,-.0111,0;3.7571,3.6954,0;5.3342,1.1433,0;5.2305,4.6059,0;6.6069,4.2809,0;.9526,.3046,0;4.2828,2.8447,0;4.3346,1.1134,0;2.5026,.7996,0;4.231,4.576,0;5.808,2.0239,0;.9571,1.3047,0;5.7562,3.7552,0;5.2823,2.8746,0;3.8089,1.9641,0;5.7562,3.7552,0;8.2505,3.041,0;7.606,6.5643,0;4.6899,-.6002,0;2.4353,3.0483,0;7.707,1.3964,0;5.91,6.2126,0;.0074,1.6181,0;6.6368,3.2813,0;1.9156,1.616,0;5.2305,4.6059,0;6.5545,2.6893,0;7.0625,4.9197,0;-.1567,-.4748,0;-1.0842,.814,0;2.339,-.2633,0;1.7016,-.4668,0;3.3839,3.3626,0;3.3646,4.0051,0;5.8089,.9864,0;5.2621,.6485,0;5.129,5.0955,0;5.695,4.7909,0;6.4219,4.7454,0;7.0965,4.3824,0;.9501,-.1954,0;4.5197,3.285,0;3.8701,.9284,0;2.8725,.4632,0;3.9681,5.0013,0;6.2005,1.7141,0;.9583,1.8047,0;6.1487,3.4454,0;8.5832,2.6678,0;7.9178,3.4142,0;8.6237,3.3737,0;7.2733,6.9375,0;7.9387,6.191,0;7.9792,6.897,0;5.1795,-.4986,0;4.2003,-.7017,0;4.7914,-1.0897,0;2.1255,2.6559,0;2.7451,3.4408,0;2.0428,3.3581,0;
Duplicates	ChEBI6091
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6091.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6091.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6091.sdf