CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32897_t0 (10421)

Formula C₂₂H₃₂O₉

MW 440.49

InChIKey LHXBWTCSJBQSGI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.2

logP -0.7829

PSA 153.75

MR 106.873

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.40689

PM7_Total_Energy_ev -5790.83082

PM7_Electronic_Energy_ev -58389.26579

PM7_Dipole_Debye 6.32601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev 0.041

PM7_COSMO_Area_square_ang 353.81

PM7_COSMO_Volue_cubic_ang 505.53

PM7_Electron_Affinity_ev -0.041

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 9.584

PM7_Global_Hardness_ev 4.792

PM7_Global_Softness_ev 0.20868113522537562

PM7_Chemical_Potential_ev -4.751

PM7_Electronigativity_ev 4.751

PM7_Back_Donation_Energy_ev -1.198

PM7_Electrophilicity_ev 2.355175396494157

OPENEYE_Name [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-1,2,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-4-yl] acetate

SMILES C12=C(C(CC(C1(C)C)(C(C3C(C(=O)C2O)(C(CC4C3(CO4)OC(=O)C)O)C)O)O)O)C

Canonical_SMILES CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](O)[C@]2(O)C[C@H](O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O

InChI 1/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3

InChI_3D 1S/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1

AuxInfo 1/0/N:18,19,20,21,22,6,5,7,2,4,9,12,11,1,8,10,3,13,14,15,17,16,24,27,28,26,23,29,30,25,31/E:(3,4)/rA:63cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1s3;s2s5;;s6;s6;s10;s1;s3s10s12;s5s13s14;s7s10s11;s2;s4;s14;s14;s15;d3;d4;s7s11;s8;s9;s12;s13;s16;s4s17;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;s30;/rC:.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.3527,-1.9878,0;.8733,-.5008,0;5.2184,1.7248,0;4.843,-.6632,0;1.6457,2.3918,0;;3.4702,.7206,0;5.2143,.7157,0;4.3444,2.2307,0;2.7546,0,0;1.7466,1.0119,0;3.4665,1.7276,0;1.7466,0,0;4.3392,.212,0;-.8675,1.5093,0;2.643,-2.6924,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;3.0742,3.3266,0;4.3176,-2.2501,0;5.7182,-.1594,0;2.0655,4.0907,0;-.5953,-1.6456,0;5.4717,3.5692,0;3.6218,-.498,0;2.004,-.9663,0;3.0973,-1.021,0;1.1943,-.8841,0;.5523,-.8841,0;5.3904,2.1943,0;5.7105,1.6365,0;5.0924,-1.0965,0;4.4097,-.9126,0;1.2032,2.6247,0;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.1162,1.0756,0;-1.3012,1.7581,0;-.6188,1.9431,0;2.9953,-3.0472,0;2.2907,-2.3376,0;2.2882,-3.0447,0;1.8824,2.8269,0;2.8208,2.4811,0;2.5245,3.1232,0;2.8189,1.3285,0;2.6433,.3441,0;3.2233,.7485,0;4.5825,1.6609,0;4.0827,.7947,0;4.7657,.9779,0;1.7051,4.4373,0;-1.0876,-1.7334,0;5.3015,4.0394,0;3.6229,-.998,0;1.6499,-1.3193,0;

Duplicates ChEBI32897_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32897_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32897_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32897_t0.sdf

Formula	C₂₂H₃₂O₉
MW	440.49
InChIKey	LHXBWTCSJBQSGI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.2
logP	-0.7829
PSA	153.75
MR	106.873
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.40689
PM7_Total_Energy_ev	-5790.83082
PM7_Electronic_Energy_ev	-58389.26579
PM7_Dipole_Debye	6.32601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	0.041
PM7_COSMO_Area_square_ang	353.81
PM7_COSMO_Volue_cubic_ang	505.53
PM7_Electron_Affinity_ev	-0.041
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	9.584
PM7_Global_Hardness_ev	4.792
PM7_Global_Softness_ev	0.20868113522537562
PM7_Chemical_Potential_ev	-4.751
PM7_Electronigativity_ev	4.751
PM7_Back_Donation_Energy_ev	-1.198
PM7_Electrophilicity_ev	2.355175396494157
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-1,2,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-4-yl] acetate
SMILES	C12=C(C(CC(C1(C)C)(C(C3C(C(=O)C2O)(C(CC4C3(CO4)OC(=O)C)O)C)O)O)O)C
Canonical_SMILES	CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](O)[C@]2(O)C[C@H](O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O
InChI	1/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3
InChI_3D	1S/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1
AuxInfo	1/0/N:18,19,20,21,22,6,5,7,2,4,9,12,11,1,8,10,3,13,14,15,17,16,24,27,28,26,23,29,30,25,31/E:(3,4)/rA:63cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1s3;s2s5;;s6;s6;s10;s1;s3s10s12;s5s13s14;s7s10s11;s2;s4;s14;s14;s15;d3;d4;s7s11;s8;s9;s12;s13;s16;s4s17;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;s30;/rC:.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.3527,-1.9878,0;.8733,-.5008,0;5.2184,1.7248,0;4.843,-.6632,0;1.6457,2.3918,0;;3.4702,.7206,0;5.2143,.7157,0;4.3444,2.2307,0;2.7546,0,0;1.7466,1.0119,0;3.4665,1.7276,0;1.7466,0,0;4.3392,.212,0;-.8675,1.5093,0;2.643,-2.6924,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;3.0742,3.3266,0;4.3176,-2.2501,0;5.7182,-.1594,0;2.0655,4.0907,0;-.5953,-1.6456,0;5.4717,3.5692,0;3.6218,-.498,0;2.004,-.9663,0;3.0973,-1.021,0;1.1943,-.8841,0;.5523,-.8841,0;5.3904,2.1943,0;5.7105,1.6365,0;5.0924,-1.0965,0;4.4097,-.9126,0;1.2032,2.6247,0;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.1162,1.0756,0;-1.3012,1.7581,0;-.6188,1.9431,0;2.9953,-3.0472,0;2.2907,-2.3376,0;2.2882,-3.0447,0;1.8824,2.8269,0;2.8208,2.4811,0;2.5245,3.1232,0;2.8189,1.3285,0;2.6433,.3441,0;3.2233,.7485,0;4.5825,1.6609,0;4.0827,.7947,0;4.7657,.9779,0;1.7051,4.4373,0;-1.0876,-1.7334,0;5.3015,4.0394,0;3.6229,-.998,0;1.6499,-1.3193,0;
Duplicates	ChEBI32897_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32897_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32897_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32897_t0.sdf