CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188820 (103104)

Formula C₂₄H₄₀O₈

MW 456.58

InChIKey MXPJWUTXZSOEAT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 1.9624

PSA 122.52

MR 118.394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.5387

PM7_Total_Energy_ev -5852.45118

PM7_Electronic_Energy_ev -60633.22376

PM7_Dipole_Debye 4.9774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.676

PM7_LUMO_Energy_ev 1.133

PM7_COSMO_Area_square_ang 423.86

PM7_COSMO_Volue_cubic_ang 568.98

PM7_Electron_Affinity_ev -1.133

PM7_Ionization_Energy_ev 9.676

PM7_Energy_Gap_ev 10.809

PM7_Global_Hardness_ev 5.4045

PM7_Global_Softness_ev 0.1850309926912758

PM7_Chemical_Potential_ev -4.2715

PM7_Electronigativity_ev 4.2715

PM7_Back_Donation_Energy_ev -1.351125

PM7_Electrophilicity_ev 1.6880111249884355

OPENEYE_Name [(1~{R},2~{R},3~{R},6~{R},7~{S},8~{S},9~{S},10~{S},11~{S},14~{R})-6-acetoxy-9,10,14-trihydroxy-3-isopropyl-6,10,14-trimethyl-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-11-yl] acetate

SMILES C(=O)(C)OC1CCC(C2C3C(C(O2)C(C1(C)O)O)C(CCC3C(C)C)(C)OC(=O)C)(C)O

Canonical_SMILES CC(=O)O[C@H]1CC[C@@](C)(O)[C@@H]2O[C@H]([C@@H]([C@]1(C)O)O)[C@@H]1[C@H]2[C@H](CC[C@@]1(C)OC(=O)C)C(C)C

InChI 1/C24H40O8/c1-12(2)15-8-11-23(6,32-14(4)26)18-17(15)21-22(5,28)10-9-16(30-13(3)25)24(7,29)20(27)19(18)31-21/h12,15-21,27-29H,8-11H2,1-7H3

InChI_3D 1S/C24H40O8/c1-12(2)15-8-11-23(6,32-14(4)26)18-17(15)21-22(5,28)10-9-16(30-13(3)25)24(7,29)20(27)19(18)31-21/h12,15-21,27-29H,8-11H2,1-7H3/t15-,16+,17-,18+,19+,20+,21-,22-,23-,24-/m1/s1

AuxInfo 1/0/N:22,23,17,18,20,19,21,3,4,6,5,24,1,2,9,12,7,8,11,13,10,15,14,16,25,26,28,29,30,31,27,32/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s3s7;s7;s8;s4;s11;s5s8;s6s10;s12s13;s1;s2;s14;s15;s16;;;s9s22s23;d1;d2;s10s11;s13;s15;s16;s1s12;s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s28;s29;s30;/rC:;-4.518,-1.3366,0;-5.7653,2.2329,0;-1.191,1.8171,0;-5.4563,1.2818,0;-1.5,2.7681,0;-4.118,2.7681,0;-3.809,1.8171,0;-5.0962,2.9761,0;-3.309,3.3559,0;-2.809,1.8171,0;-1.5,.866,0;-2,2.4049,0;-4.4781,1.0739,0;-2.309,3.3559,0;-1.691,3.3559,0;-.5,-.866,0;-4.8927,-2.2638,0;-3.6301,.544,0;-2.8498,5.0203,0;-.2752,4.3845,0;-6.0503,4.7515,0;-7.4283,4.4333,0;-6.5803,3.9034,0;1,0,0;-3.5278,-1.1975,0;-2.5,2.7681,0;-1.4592,.7405,0;-1.5,3.9437,0;-.2752,2.3273,0;-.5,.866,0;-5.1337,-.5486,0;-6.2068,1.9982,0;-6.0731,2.6269,0;-.7865,2.111,0;-.7865,1.5232,0;-5.4737,.7822,0;-5.9514,1.2123,0;-1.3455,3.2437,0;-1,2.7681,0;-4.4526,2.3966,0;-3.5151,2.2216,0;-4.9089,3.4396,0;-3.4635,3.8315,0;-2.6545,1.3416,0;-1.3455,.3905,0;-1.5,2.4049,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5.3562,-2.0765,0;-4.4291,-2.4511,0;-5.08,-2.7274,0;-3.3651,.968,0;-3.8951,.12,0;-3.2061,.2791,0;-3.3253,4.8658,0;-2.3743,5.1748,0;-3.0043,5.4958,0;-.5691,4.7891,0;.0187,3.98,0;.1293,4.6784,0;-5.6263,4.4865,0;-6.4744,5.0164,0;-5.7854,5.1755,0;-7.1634,4.8574,0;-7.6933,4.0093,0;-7.8523,4.6983,0;-6.8452,3.4794,0;-1.7938,.3689,0;-1.5523,4.441,0;.1816,2.5307,0;

Duplicates ChEBI188820

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188820.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188820.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188820.sdf

Formula	C₂₄H₄₀O₈
MW	456.58
InChIKey	MXPJWUTXZSOEAT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	1.9624
PSA	122.52
MR	118.394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.5387
PM7_Total_Energy_ev	-5852.45118
PM7_Electronic_Energy_ev	-60633.22376
PM7_Dipole_Debye	4.9774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.676
PM7_LUMO_Energy_ev	1.133
PM7_COSMO_Area_square_ang	423.86
PM7_COSMO_Volue_cubic_ang	568.98
PM7_Electron_Affinity_ev	-1.133
PM7_Ionization_Energy_ev	9.676
PM7_Energy_Gap_ev	10.809
PM7_Global_Hardness_ev	5.4045
PM7_Global_Softness_ev	0.1850309926912758
PM7_Chemical_Potential_ev	-4.2715
PM7_Electronigativity_ev	4.2715
PM7_Back_Donation_Energy_ev	-1.351125
PM7_Electrophilicity_ev	1.6880111249884355
OPENEYE_Name	[(1~{R},2~{R},3~{R},6~{R},7~{S},8~{S},9~{S},10~{S},11~{S},14~{R})-6-acetoxy-9,10,14-trihydroxy-3-isopropyl-6,10,14-trimethyl-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-11-yl] acetate
SMILES	C(=O)(C)OC1CCC(C2C3C(C(O2)C(C1(C)O)O)C(CCC3C(C)C)(C)OC(=O)C)(C)O
Canonical_SMILES	CC(=O)O[C@H]1CC[C@@](C)(O)[C@@H]2O[C@H]([C@@H]([C@]1(C)O)O)[C@@H]1[C@H]2[C@H](CC[C@@]1(C)OC(=O)C)C(C)C
InChI	1/C24H40O8/c1-12(2)15-8-11-23(6,32-14(4)26)18-17(15)21-22(5,28)10-9-16(30-13(3)25)24(7,29)20(27)19(18)31-21/h12,15-21,27-29H,8-11H2,1-7H3
InChI_3D	1S/C24H40O8/c1-12(2)15-8-11-23(6,32-14(4)26)18-17(15)21-22(5,28)10-9-16(30-13(3)25)24(7,29)20(27)19(18)31-21/h12,15-21,27-29H,8-11H2,1-7H3/t15-,16+,17-,18+,19+,20+,21-,22-,23-,24-/m1/s1
AuxInfo	1/0/N:22,23,17,18,20,19,21,3,4,6,5,24,1,2,9,12,7,8,11,13,10,15,14,16,25,26,28,29,30,31,27,32/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s3s7;s7;s8;s4;s11;s5s8;s6s10;s12s13;s1;s2;s14;s15;s16;;;s9s22s23;d1;d2;s10s11;s13;s15;s16;s1s12;s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s28;s29;s30;/rC:;-4.518,-1.3366,0;-5.7653,2.2329,0;-1.191,1.8171,0;-5.4563,1.2818,0;-1.5,2.7681,0;-4.118,2.7681,0;-3.809,1.8171,0;-5.0962,2.9761,0;-3.309,3.3559,0;-2.809,1.8171,0;-1.5,.866,0;-2,2.4049,0;-4.4781,1.0739,0;-2.309,3.3559,0;-1.691,3.3559,0;-.5,-.866,0;-4.8927,-2.2638,0;-3.6301,.544,0;-2.8498,5.0203,0;-.2752,4.3845,0;-6.0503,4.7515,0;-7.4283,4.4333,0;-6.5803,3.9034,0;1,0,0;-3.5278,-1.1975,0;-2.5,2.7681,0;-1.4592,.7405,0;-1.5,3.9437,0;-.2752,2.3273,0;-.5,.866,0;-5.1337,-.5486,0;-6.2068,1.9982,0;-6.0731,2.6269,0;-.7865,2.111,0;-.7865,1.5232,0;-5.4737,.7822,0;-5.9514,1.2123,0;-1.3455,3.2437,0;-1,2.7681,0;-4.4526,2.3966,0;-3.5151,2.2216,0;-4.9089,3.4396,0;-3.4635,3.8315,0;-2.6545,1.3416,0;-1.3455,.3905,0;-1.5,2.4049,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5.3562,-2.0765,0;-4.4291,-2.4511,0;-5.08,-2.7274,0;-3.3651,.968,0;-3.8951,.12,0;-3.2061,.2791,0;-3.3253,4.8658,0;-2.3743,5.1748,0;-3.0043,5.4958,0;-.5691,4.7891,0;.0187,3.98,0;.1293,4.6784,0;-5.6263,4.4865,0;-6.4744,5.0164,0;-5.7854,5.1755,0;-7.1634,4.8574,0;-7.6933,4.0093,0;-7.8523,4.6983,0;-6.8452,3.4794,0;-1.7938,.3689,0;-1.5523,4.441,0;.1816,2.5307,0;
Duplicates	ChEBI188820
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188820.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188820.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188820.sdf