CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9724 (4477)

Formula C₂₇H₃₈O₁₀

MW 522.59

InChIKey FIAZIVNRHQWTPY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.81

logP 2.2917

PSA 145.66

MR 132.191

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -445.17036

PM7_Total_Energy_ev -6783.71298

PM7_Electronic_Energy_ev -70282.80242

PM7_Dipole_Debye 5.56083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev 0.059

PM7_COSMO_Area_square_ang 490.55

PM7_COSMO_Volue_cubic_ang 635.09

PM7_Electron_Affinity_ev -0.059

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 9.697

PM7_Global_Hardness_ev 4.8485

PM7_Global_Softness_ev 0.20624935547076415

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -1.212125

PM7_Electrophilicity_ev 2.365608977003197

OPENEYE_Name [(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{S},8~{R},9~{b}~{S})-6-acetoxy-3,3~{a}-dihydroxy-3,6,9-trimethyl-8-[(~{Z})-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6~{a},7,8,9~{b}-hexahydroazuleno[4,5-b]furan-4-yl] (2~{S})-2-methylbutanoate

SMILES C12=C(C(CC1C(CC(C3(C2OC(=O)C3(C)O)O)OC(=O)C(C)CC)(C)OC(=O)C)OC(=O)C(=CC)C)C

Canonical_SMILES CC[C@@H](C(=O)O[C@H]1C[C@](C)(OC(=O)C)[C@@H]2C(=C([C@@H](C2)OC(=O)/C(=CC)/C)C)[C@H]2[C@@]1(O)[C@](C)(O)C(=O)O2)C

InChI 1/C27H38O10/c1-9-13(3)22(29)34-18-11-17-20(15(18)5)21-27(33,26(8,32)24(31)36-21)19(35-23(30)14(4)10-2)12-25(17,7)37-16(6)28/h9,14,17-19,21,32-33H,10-12H2,1-8H3

InChI_3D 1S/C27H38O10/c1-9-13(3)22(29)34-18-11-17-20(15(18)5)21-27(33,26(8,32)24(31)36-21)19(35-23(30)14(4)10-2)12-25(17,7)37-16(6)28/h9,14,17-19,21,32-33H,10-12H2,1-8H3/b13-9-/t14-,17-,18+,19-,21-,25-,26+,27+/m0/s1

AuxInfo 1/0/N:19,24,20,25,18,21,23,22,4,26,9,10,5,27,2,7,11,13,14,1,12,6,8,3,17,15,16,30,29,31,28,33,34,35,36,32,37/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s5;;;;;s1s9;s1;s2s9;s10;s3;s12s14s15;s10s11;s2;s4;s5;s7;s15;s17;;;s24;s8s25s26;d3;d6;d7;d8;s3s12;s15;s16;s6s13;s8s14;s7s17;s4;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s33;s34;/rC:.5121,-2.2129,0;1.0708,-3.0611,0;-2.019,-2.8023,0;5.7937,-2.5703,0;5.2434,-1.7353,0;4.2452,-1.7944,0;2.411,.4419,0;-2.4148,.4177,0;2.0965,-1.7773,0;;1.1461,-1.4195,0;-.4879,-2.2137,0;2.0502,-2.7917,0;-.9097,-.4394,0;-2.0725,-1.7898,0;-1.1263,-1.4261,0;.9159,-.4326,0;.4544,-4.6989,0;5.3457,-3.4644,0;5.6914,-.8413,0;3.4109,.4476,0;-3.8008,-2.0643,0;1.132,.5438,0;-3.6579,2.2764,0;-1.4251,2.1557,0;-2.7889,1.7816,0;-1.9199,1.2867,0;-2.7958,-3.4321,0;3.6949,-.9594,0;1.906,1.3051,0;-3.4148,.4118,0;-1.0396,-3.064,0;-2.3317,-.824,0;-.1532,-1.1957,0;3.7971,-2.6884,0;-1.9097,-.4453,0;1.9159,-.4269,0;6.2928,-2.5408,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.313,.3899,0;.3096,.3926,0;.6584,-1.3092,0;-.2491,-2.653,0;2.1317,-3.285,0;-1.0227,.0477,0;.9224,-4.8751,0;-.0136,-4.5228,0;.2783,-5.1669,0;4.8986,-3.2404,0;5.7927,-3.6884,0;5.1217,-3.9114,0;5.2444,-.6173,0;6.1384,-1.0653,0;5.9154,-.3943,0;3.4081,.9476,0;3.9109,.4505,0;3.4138,-.0524,0;-3.7224,-2.5581,0;-3.8793,-1.5705,0;-4.2946,-2.1427,0;.6438,.6518,0;1.6202,.4357,0;1.24,1.032,0;-3.4105,2.7109,0;-3.9053,1.8419,0;-4.0924,2.5238,0;-.9906,1.9082,0;-1.8596,2.4031,0;-1.1777,2.5902,0;-3.0364,1.3471,0;-2.5415,2.216,0;-1.4855,1.0393,0;-2.8148,-.6948,0;-.0097,-.7167,0;

Duplicates ChEBI9724

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9724.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9724.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9724.sdf

Formula	C₂₇H₃₈O₁₀
MW	522.59
InChIKey	FIAZIVNRHQWTPY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.81
logP	2.2917
PSA	145.66
MR	132.191
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-445.17036
PM7_Total_Energy_ev	-6783.71298
PM7_Electronic_Energy_ev	-70282.80242
PM7_Dipole_Debye	5.56083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	0.059
PM7_COSMO_Area_square_ang	490.55
PM7_COSMO_Volue_cubic_ang	635.09
PM7_Electron_Affinity_ev	-0.059
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	9.697
PM7_Global_Hardness_ev	4.8485
PM7_Global_Softness_ev	0.20624935547076415
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-1.212125
PM7_Electrophilicity_ev	2.365608977003197
OPENEYE_Name	[(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{S},8~{R},9~{b}~{S})-6-acetoxy-3,3~{a}-dihydroxy-3,6,9-trimethyl-8-[(~{Z})-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6~{a},7,8,9~{b}-hexahydroazuleno[4,5-b]furan-4-yl] (2~{S})-2-methylbutanoate
SMILES	C12=C(C(CC1C(CC(C3(C2OC(=O)C3(C)O)O)OC(=O)C(C)CC)(C)OC(=O)C)OC(=O)C(=CC)C)C
Canonical_SMILES	CC[C@@H](C(=O)O[C@H]1C[C@](C)(OC(=O)C)[C@@H]2C(=C([C@@H](C2)OC(=O)/C(=CC)/C)C)[C@H]2[C@@]1(O)[C@](C)(O)C(=O)O2)C
InChI	1/C27H38O10/c1-9-13(3)22(29)34-18-11-17-20(15(18)5)21-27(33,26(8,32)24(31)36-21)19(35-23(30)14(4)10-2)12-25(17,7)37-16(6)28/h9,14,17-19,21,32-33H,10-12H2,1-8H3
InChI_3D	1S/C27H38O10/c1-9-13(3)22(29)34-18-11-17-20(15(18)5)21-27(33,26(8,32)24(31)36-21)19(35-23(30)14(4)10-2)12-25(17,7)37-16(6)28/h9,14,17-19,21,32-33H,10-12H2,1-8H3/b13-9-/t14-,17-,18+,19-,21-,25-,26+,27+/m0/s1
AuxInfo	1/0/N:19,24,20,25,18,21,23,22,4,26,9,10,5,27,2,7,11,13,14,1,12,6,8,3,17,15,16,30,29,31,28,33,34,35,36,32,37/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s5;;;;;s1s9;s1;s2s9;s10;s3;s12s14s15;s10s11;s2;s4;s5;s7;s15;s17;;;s24;s8s25s26;d3;d6;d7;d8;s3s12;s15;s16;s6s13;s8s14;s7s17;s4;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s33;s34;/rC:.5121,-2.2129,0;1.0708,-3.0611,0;-2.019,-2.8023,0;5.7937,-2.5703,0;5.2434,-1.7353,0;4.2452,-1.7944,0;2.411,.4419,0;-2.4148,.4177,0;2.0965,-1.7773,0;;1.1461,-1.4195,0;-.4879,-2.2137,0;2.0502,-2.7917,0;-.9097,-.4394,0;-2.0725,-1.7898,0;-1.1263,-1.4261,0;.9159,-.4326,0;.4544,-4.6989,0;5.3457,-3.4644,0;5.6914,-.8413,0;3.4109,.4476,0;-3.8008,-2.0643,0;1.132,.5438,0;-3.6579,2.2764,0;-1.4251,2.1557,0;-2.7889,1.7816,0;-1.9199,1.2867,0;-2.7958,-3.4321,0;3.6949,-.9594,0;1.906,1.3051,0;-3.4148,.4118,0;-1.0396,-3.064,0;-2.3317,-.824,0;-.1532,-1.1957,0;3.7971,-2.6884,0;-1.9097,-.4453,0;1.9159,-.4269,0;6.2928,-2.5408,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.313,.3899,0;.3096,.3926,0;.6584,-1.3092,0;-.2491,-2.653,0;2.1317,-3.285,0;-1.0227,.0477,0;.9224,-4.8751,0;-.0136,-4.5228,0;.2783,-5.1669,0;4.8986,-3.2404,0;5.7927,-3.6884,0;5.1217,-3.9114,0;5.2444,-.6173,0;6.1384,-1.0653,0;5.9154,-.3943,0;3.4081,.9476,0;3.9109,.4505,0;3.4138,-.0524,0;-3.7224,-2.5581,0;-3.8793,-1.5705,0;-4.2946,-2.1427,0;.6438,.6518,0;1.6202,.4357,0;1.24,1.032,0;-3.4105,2.7109,0;-3.9053,1.8419,0;-4.0924,2.5238,0;-.9906,1.9082,0;-1.8596,2.4031,0;-1.1777,2.5902,0;-3.0364,1.3471,0;-2.5415,2.216,0;-1.4855,1.0393,0;-2.8148,-.6948,0;-.0097,-.7167,0;
Duplicates	ChEBI9724
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9724.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9724.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9724.sdf