CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189103 (103352)

Formula C₃₂H₄₀O₈

MW 552.66

InChIKey SZQWAXGDCUONOB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 86

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.32

logP 3.4082

PSA 119.36

MR 145.193

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.2518

PM7_Total_Energy_ev -6832.23147

PM7_Electronic_Energy_ev -79143.45802

PM7_Dipole_Debye 4.69471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -0.134

PM7_COSMO_Area_square_ang 459.32

PM7_COSMO_Volue_cubic_ang 660.63

PM7_Electron_Affinity_ev 0.134

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 9.362

PM7_Global_Hardness_ev 4.681

PM7_Global_Softness_ev 0.21362956633198035

PM7_Chemical_Potential_ev -4.815

PM7_Electronigativity_ev 4.815

PM7_Back_Donation_Energy_ev -1.17025

PM7_Electrophilicity_ev 2.4764179662465287

OPENEYE_Name [(1'~{R},2'~{R},3~{R},3~{a}~{R},4~{S},5'~{S},6~{R},6~{a}~{R},9'~{S},9~{a}~{R},9~{b}~{R},10'~{S},11'~{R})-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylene-2,7'-dioxo-spiro[4,5,6~{a},7,9~{a},9~{b}-hexahydro-3~{a}~{H}-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadec-12-ene]-4-yl] acetate

SMILES C1=CC2(C3C1(CC24C(=O)OC5C4C(CC(C6C5C(=CC6)C)(C)O)OC(=O)C)C(CCC7C3OC(=O)C7=C)(C)O)C

Canonical_SMILES CC(=O)O[C@H]1C[C@@](C)(O)[C@H]2[C@@H]([C@@H]3[C@@H]1[C@@]1(C[C@]45[C@H]([C@@]1(C)C=C4)[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]5(C)O)C(=O)O3)C(=CC2)C

InChI 1/C32H40O8/c1-15-7-8-19-21(15)24-22(20(38-17(3)33)13-29(19,5)36)32(27(35)40-24)14-31-12-11-28(32,4)25(31)23-18(9-10-30(31,6)37)16(2)26(34)39-23/h7,11-12,18-25,36-37H,2,8-10,13-14H2,1,3-6H3

InChI_3D 1S/C32H40O8/c1-15-7-8-19-21(15)24-22(20(38-17(3)33)13-29(19,5)36)32(27(35)40-24)14-31-12-11-28(32,4)25(31)23-18(9-10-30(31,6)37)16(2)26(34)39-23/h7,11-12,18-25,36-37H,2,8-10,13-14H2,1,3-6H3/t18-,19+,20-,21-,22+,23-,24+,25-,28+,29+,30+,31-,32-/m0/s1

AuxInfo 1/0/N:28,8,29,30,32,31,3,10,11,12,2,1,13,14,4,5,9,16,17,22,15,18,21,20,19,6,7,24,27,26,23,25,35,33,34,39,38,40,36,37/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s5;;d5;;s3;;s11;;;s4;s5s11;s10s15;;;s15s18;s16s19;s13s18;s1s14s19;s2s19;s7s14s18s24;s12s23;s13s17;s4;s9;s24;s26;s27;d6;d7;d9;s6s21;s7s20;s26;s27;s9s22;s1;s2;s3;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s38;s39;/rC:;-.309,.9511,0;5.9395,-2.5628,0;5.5465,-1.6433,0;3.8568,1.4475,0;3.4637,2.367,0;3.4271,.5878,0;4.8317,1.225,0;.6521,-3.4894,0;5.1865,-3.2207,0;3.2379,-.2014,0;2.5469,-.9242,0;2.5261,-2.7078,0;1.809,-.5878,0;4.5505,-1.7329,0;3.1037,.7895,0;4.328,-2.7078,0;2.9271,-.9511,0;1.309,.9511,0;3.927,-.9511,0;2.2453,1.3024,0;2.3036,-1.7329,0;1,0,0;.5,1.5388,0;2.618,0,0;1.5509,-.8346,0;3.427,-3.1417,0;6.0594,-.7848,0;-.2488,-3.9233,0;-.9158,2.5675,0;.6147,-1.1859,0;4.0505,-3.9235,0;3.9766,3.2254,0;3.4271,1.5878,0;1.4784,-4.0527,0;2.4678,2.2774,0;4.2361,0,0;1.7858,-2.5687,0;2.3359,-4.5099,0;.7269,-2.4922,0;-.2939,-.4045,0;-.7845,1.1056,0;6.427,-2.674,0;5.1718,1.5915,0;4.9791,.7472,0;5.553,-3.5608,0;4.8866,-3.6208,0;3.7061,-.0257,0;3.5134,-.6187,0;2.9761,-1.1807,0;2.3924,-1.3997,0;2.4148,-3.1953,0;2.0261,-2.7078,0;2.1436,-.9594,0;1.4745,-.9594,0;4.0631,-1.8442,0;2.6745,1.046,0;4.7878,-2.5113,0;3.144,-1.4015,0;1.6704,.6055,0;4.419,-.8618,0;1.8687,1.6314,0;1.9918,-1.342,0;5.6302,-.5284,0;6.4886,-1.0413,0;6.3159,-.3556,0;-.4658,-3.4728,0;-.0319,-4.3737,0;-.6993,-4.1402,0;-1.2097,2.163,0;-1.3203,2.8614,0;-.6219,2.972,0;.7903,-1.6541,0;.1465,-1.3616,0;.439,-.7178,0;4.4414,-3.6118,0;3.6596,-4.2353,0;4.3623,-4.3144,0;1.3903,-2.8746,0;2.5186,-4.9753,0;

Duplicates ChEBI189103

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189103.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189103.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189103.sdf

Formula	C₃₂H₄₀O₈
MW	552.66
InChIKey	SZQWAXGDCUONOB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	86
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.32
logP	3.4082
PSA	119.36
MR	145.193
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.2518
PM7_Total_Energy_ev	-6832.23147
PM7_Electronic_Energy_ev	-79143.45802
PM7_Dipole_Debye	4.69471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-0.134
PM7_COSMO_Area_square_ang	459.32
PM7_COSMO_Volue_cubic_ang	660.63
PM7_Electron_Affinity_ev	0.134
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	9.362
PM7_Global_Hardness_ev	4.681
PM7_Global_Softness_ev	0.21362956633198035
PM7_Chemical_Potential_ev	-4.815
PM7_Electronigativity_ev	4.815
PM7_Back_Donation_Energy_ev	-1.17025
PM7_Electrophilicity_ev	2.4764179662465287
OPENEYE_Name	[(1'~{R},2'~{R},3~{R},3~{a}~{R},4~{S},5'~{S},6~{R},6~{a}~{R},9'~{S},9~{a}~{R},9~{b}~{R},10'~{S},11'~{R})-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylene-2,7'-dioxo-spiro[4,5,6~{a},7,9~{a},9~{b}-hexahydro-3~{a}~{H}-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadec-12-ene]-4-yl] acetate
SMILES	C1=CC2(C3C1(CC24C(=O)OC5C4C(CC(C6C5C(=CC6)C)(C)O)OC(=O)C)C(CCC7C3OC(=O)C7=C)(C)O)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@@](C)(O)[C@H]2[C@@H]([C@@H]3[C@@H]1[C@@]1(C[C@]45[C@H]([C@@]1(C)C=C4)[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]5(C)O)C(=O)O3)C(=CC2)C
InChI	1/C32H40O8/c1-15-7-8-19-21(15)24-22(20(38-17(3)33)13-29(19,5)36)32(27(35)40-24)14-31-12-11-28(32,4)25(31)23-18(9-10-30(31,6)37)16(2)26(34)39-23/h7,11-12,18-25,36-37H,2,8-10,13-14H2,1,3-6H3
InChI_3D	1S/C32H40O8/c1-15-7-8-19-21(15)24-22(20(38-17(3)33)13-29(19,5)36)32(27(35)40-24)14-31-12-11-28(32,4)25(31)23-18(9-10-30(31,6)37)16(2)26(34)39-23/h7,11-12,18-25,36-37H,2,8-10,13-14H2,1,3-6H3/t18-,19+,20-,21-,22+,23-,24+,25-,28+,29+,30+,31-,32-/m0/s1
AuxInfo	1/0/N:28,8,29,30,32,31,3,10,11,12,2,1,13,14,4,5,9,16,17,22,15,18,21,20,19,6,7,24,27,26,23,25,35,33,34,39,38,40,36,37/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s5;;d5;;s3;;s11;;;s4;s5s11;s10s15;;;s15s18;s16s19;s13s18;s1s14s19;s2s19;s7s14s18s24;s12s23;s13s17;s4;s9;s24;s26;s27;d6;d7;d9;s6s21;s7s20;s26;s27;s9s22;s1;s2;s3;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s38;s39;/rC:;-.309,.9511,0;5.9395,-2.5628,0;5.5465,-1.6433,0;3.8568,1.4475,0;3.4637,2.367,0;3.4271,.5878,0;4.8317,1.225,0;.6521,-3.4894,0;5.1865,-3.2207,0;3.2379,-.2014,0;2.5469,-.9242,0;2.5261,-2.7078,0;1.809,-.5878,0;4.5505,-1.7329,0;3.1037,.7895,0;4.328,-2.7078,0;2.9271,-.9511,0;1.309,.9511,0;3.927,-.9511,0;2.2453,1.3024,0;2.3036,-1.7329,0;1,0,0;.5,1.5388,0;2.618,0,0;1.5509,-.8346,0;3.427,-3.1417,0;6.0594,-.7848,0;-.2488,-3.9233,0;-.9158,2.5675,0;.6147,-1.1859,0;4.0505,-3.9235,0;3.9766,3.2254,0;3.4271,1.5878,0;1.4784,-4.0527,0;2.4678,2.2774,0;4.2361,0,0;1.7858,-2.5687,0;2.3359,-4.5099,0;.7269,-2.4922,0;-.2939,-.4045,0;-.7845,1.1056,0;6.427,-2.674,0;5.1718,1.5915,0;4.9791,.7472,0;5.553,-3.5608,0;4.8866,-3.6208,0;3.7061,-.0257,0;3.5134,-.6187,0;2.9761,-1.1807,0;2.3924,-1.3997,0;2.4148,-3.1953,0;2.0261,-2.7078,0;2.1436,-.9594,0;1.4745,-.9594,0;4.0631,-1.8442,0;2.6745,1.046,0;4.7878,-2.5113,0;3.144,-1.4015,0;1.6704,.6055,0;4.419,-.8618,0;1.8687,1.6314,0;1.9918,-1.342,0;5.6302,-.5284,0;6.4886,-1.0413,0;6.3159,-.3556,0;-.4658,-3.4728,0;-.0319,-4.3737,0;-.6993,-4.1402,0;-1.2097,2.163,0;-1.3203,2.8614,0;-.6219,2.972,0;.7903,-1.6541,0;.1465,-1.3616,0;.439,-.7178,0;4.4414,-3.6118,0;3.6596,-4.2353,0;4.3623,-4.3144,0;1.3903,-2.8746,0;2.5186,-4.9753,0;
Duplicates	ChEBI189103
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189103.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189103.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189103.sdf