CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2809_s0 (839)

Formula C₂₉H₄₀O₁₀

MW 548.63

InChIKey VIFTUZUHQDHAIL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.99

logP 3.6035

PSA 131.5

MR 140.728

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -452.36089

PM7_Total_Energy_ev -7056.73148

PM7_Electronic_Energy_ev -77164.89717

PM7_Dipole_Debye 3.93075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.784

PM7_LUMO_Energy_ev 0.142

PM7_COSMO_Area_square_ang 497.38

PM7_COSMO_Volue_cubic_ang 675.47

PM7_Electron_Affinity_ev -0.142

PM7_Ionization_Energy_ev 9.784

PM7_Energy_Gap_ev 9.926

PM7_Global_Hardness_ev 4.963

PM7_Global_Softness_ev 0.20149103364900262

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.24075

PM7_Electrophilicity_ev 2.3415314326012493

OPENEYE_Name [(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{R},7~{R},9~{a}~{R},9~{b}~{S})-3,6-diacetoxy-3,6,9-trimethyl-7-[(~{Z})-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6~{a},7,9~{a},9~{b}-hexahydro-3~{a}~{H}-azuleno[4,5-b]furan-4-yl] (2~{R})-2-methylbutanoate

SMILES C1=C(C2C(C1OC(=O)C(=CC)C)C(CC(C3C2OC(=O)C3(C)OC(=O)C)OC(=O)C(C)CC)(C)OC(=O)C)C

Canonical_SMILES CC[C@H](C(=O)O[C@H]1C[C@](C)(OC(=O)C)[C@@H]2[C@@H]([C@H]3[C@@H]1[C@](C)(OC(=O)C)C(=O)O3)C(=C[C@H]2OC(=O)/C(=CC)/C)C)C

InChI 1/C29H40O10/c1-10-14(3)25(32)35-19-12-16(5)21-22(19)28(8,38-17(6)30)13-20(36-26(33)15(4)11-2)23-24(21)37-27(34)29(23,9)39-18(7)31/h10,12,15,19-24H,11,13H2,1-9H3

InChI_3D 1S/C29H40O10/c1-10-14(3)25(32)35-19-12-16(5)21-22(19)28(8,38-17(6)30)13-20(36-26(33)15(4)11-2)23-24(21)37-27(34)29(23,9)39-18(7)31/h10,12,15,19-24H,11,13H2,1-9H3/b14-10-/t15-,19-,20+,21+,22+,23-,24+,28+,29+/m1/s1

AuxInfo 1/0/N:20,26,21,27,19,23,22,25,24,4,28,1,10,5,29,2,8,7,11,16,12,13,14,15,6,9,3,18,17,33,32,31,34,30,36,37,35,39,38/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s5;;;;;s1;s2;s11s12;;s12s14;s10s14;s3s14;s10s13;s2;s4;s5;s7;s8;s17;s18;;;s26;s9s27s28;d3;d6;d7;d8;d9;s3s15;s6s11;s9s16;s7s17;s8s18;s1;s4;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;/rC:2.0502,-2.7917,0;1.0708,-3.0611,0;-2.019,-2.8023,0;5.8042,-2.3393,0;5.18,-3.1206,0;4.1913,-2.9707,0;-3.4922,.1588,0;2.2476,1.5771,0;-2.4148,.4177,0;;2.0965,-1.7773,0;.5121,-2.2129,0;1.1461,-1.4195,0;-1.1263,-1.4261,0;-.4879,-2.2137,0;-.9097,-.4394,0;-2.0725,-1.7898,0;.9159,-.4326,0;.4544,-4.6989,0;6.7929,-2.4891,0;5.5446,-4.0518,0;-4.199,-.5487,0;2.4637,2.5535,0;-3.0601,-1.9467,0;1.9159,-.4269,0;-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;3.5672,-3.752,0;-3.7515,1.1246,0;2.9852,.9018,0;-3.4148,.4118,0;-1.0396,-3.064,0;3.8267,-2.0396,0;-1.9097,-.4453,0;-2.5262,-.0996,0;1.294,1.2761,0;2.4409,-3.1038,0;5.6219,-1.8737,0;-.313,.3899,0;.3096,.3926,0;2.2227,-1.2935,0;.2952,-1.7624,0;1.2786,-1.9016,0;-.6398,-1.3109,0;-.2491,-2.653,0;-1.0227,.0477,0;.9223,-4.8751,0;-.0136,-4.5228,0;.2783,-5.1669,0;6.7179,-2.9835,0;6.8678,-1.9948,0;7.2872,-2.5641,0;5.079,-4.2341,0;6.0102,-3.8695,0;5.7269,-4.5174,0;-4.5527,-.1953,0;-3.8453,-.9021,0;-4.5524,-.9024,0;2.9519,2.4455,0;2.5717,3.0417,0;1.9755,2.6615,0;-2.9817,-2.4405,0;-3.1386,-1.4529,0;-3.5539,-2.0251,0;1.913,.0731,0;2.4159,-.4241,0;1.9187,-.9269,0;-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;

Duplicates ChEBI2809_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2809_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2809_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2809_s0.sdf

Formula	C₂₉H₄₀O₁₀
MW	548.63
InChIKey	VIFTUZUHQDHAIL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.99
logP	3.6035
PSA	131.5
MR	140.728
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-452.36089
PM7_Total_Energy_ev	-7056.73148
PM7_Electronic_Energy_ev	-77164.89717
PM7_Dipole_Debye	3.93075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.784
PM7_LUMO_Energy_ev	0.142
PM7_COSMO_Area_square_ang	497.38
PM7_COSMO_Volue_cubic_ang	675.47
PM7_Electron_Affinity_ev	-0.142
PM7_Ionization_Energy_ev	9.784
PM7_Energy_Gap_ev	9.926
PM7_Global_Hardness_ev	4.963
PM7_Global_Softness_ev	0.20149103364900262
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.24075
PM7_Electrophilicity_ev	2.3415314326012493
OPENEYE_Name	[(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{R},7~{R},9~{a}~{R},9~{b}~{S})-3,6-diacetoxy-3,6,9-trimethyl-7-[(~{Z})-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6~{a},7,9~{a},9~{b}-hexahydro-3~{a}~{H}-azuleno[4,5-b]furan-4-yl] (2~{R})-2-methylbutanoate
SMILES	C1=C(C2C(C1OC(=O)C(=CC)C)C(CC(C3C2OC(=O)C3(C)OC(=O)C)OC(=O)C(C)CC)(C)OC(=O)C)C
Canonical_SMILES	CC[C@H](C(=O)O[C@H]1C[C@](C)(OC(=O)C)[C@@H]2[C@@H]([C@H]3[C@@H]1[C@](C)(OC(=O)C)C(=O)O3)C(=C[C@H]2OC(=O)/C(=CC)/C)C)C
InChI	1/C29H40O10/c1-10-14(3)25(32)35-19-12-16(5)21-22(19)28(8,38-17(6)30)13-20(36-26(33)15(4)11-2)23-24(21)37-27(34)29(23,9)39-18(7)31/h10,12,15,19-24H,11,13H2,1-9H3
InChI_3D	1S/C29H40O10/c1-10-14(3)25(32)35-19-12-16(5)21-22(19)28(8,38-17(6)30)13-20(36-26(33)15(4)11-2)23-24(21)37-27(34)29(23,9)39-18(7)31/h10,12,15,19-24H,11,13H2,1-9H3/b14-10-/t15-,19-,20+,21+,22+,23-,24+,28+,29+/m1/s1
AuxInfo	1/0/N:20,26,21,27,19,23,22,25,24,4,28,1,10,5,29,2,8,7,11,16,12,13,14,15,6,9,3,18,17,33,32,31,34,30,36,37,35,39,38/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s5;;;;;s1;s2;s11s12;;s12s14;s10s14;s3s14;s10s13;s2;s4;s5;s7;s8;s17;s18;;;s26;s9s27s28;d3;d6;d7;d8;d9;s3s15;s6s11;s9s16;s7s17;s8s18;s1;s4;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;/rC:2.0502,-2.7917,0;1.0708,-3.0611,0;-2.019,-2.8023,0;5.8042,-2.3393,0;5.18,-3.1206,0;4.1913,-2.9707,0;-3.4922,.1588,0;2.2476,1.5771,0;-2.4148,.4177,0;;2.0965,-1.7773,0;.5121,-2.2129,0;1.1461,-1.4195,0;-1.1263,-1.4261,0;-.4879,-2.2137,0;-.9097,-.4394,0;-2.0725,-1.7898,0;.9159,-.4326,0;.4544,-4.6989,0;6.7929,-2.4891,0;5.5446,-4.0518,0;-4.199,-.5487,0;2.4637,2.5535,0;-3.0601,-1.9467,0;1.9159,-.4269,0;-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;3.5672,-3.752,0;-3.7515,1.1246,0;2.9852,.9018,0;-3.4148,.4118,0;-1.0396,-3.064,0;3.8267,-2.0396,0;-1.9097,-.4453,0;-2.5262,-.0996,0;1.294,1.2761,0;2.4409,-3.1038,0;5.6219,-1.8737,0;-.313,.3899,0;.3096,.3926,0;2.2227,-1.2935,0;.2952,-1.7624,0;1.2786,-1.9016,0;-.6398,-1.3109,0;-.2491,-2.653,0;-1.0227,.0477,0;.9223,-4.8751,0;-.0136,-4.5228,0;.2783,-5.1669,0;6.7179,-2.9835,0;6.8678,-1.9948,0;7.2872,-2.5641,0;5.079,-4.2341,0;6.0102,-3.8695,0;5.7269,-4.5174,0;-4.5527,-.1953,0;-3.8453,-.9021,0;-4.5524,-.9024,0;2.9519,2.4455,0;2.5717,3.0417,0;1.9755,2.6615,0;-2.9817,-2.4405,0;-3.1386,-1.4529,0;-3.5539,-2.0251,0;1.913,.0731,0;2.4159,-.4241,0;1.9187,-.9269,0;-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;
Duplicates	ChEBI2809_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2809_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2809_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2809_s0.sdf