CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7941 (3555)

Formula C₂₁H₃₄O₁₁

MW 462.49

InChIKey BGDMXWQJUGENQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.04

logP -1.7621

PSA 175.37

MR 107.756

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -468.47868

PM7_Total_Energy_ev -6286.60083

PM7_Electronic_Energy_ev -55400.44284

PM7_Dipole_Debye 3.84429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev 0.665

PM7_COSMO_Area_square_ang 446.49

PM7_COSMO_Volue_cubic_ang 552.77

PM7_Electron_Affinity_ev -0.665

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 9.877

PM7_Global_Hardness_ev 4.9385

PM7_Global_Softness_ev 0.2024906348081401

PM7_Chemical_Potential_ev -4.2735

PM7_Electronigativity_ev 4.2735

PM7_Back_Donation_Energy_ev -1.234625

PM7_Electrophilicity_ev 1.849023210489015

OPENEYE_Name [(1~{S},4~{a}~{S},6~{S},7~{S},7~{a}~{S})-6-hydroxy-7-(hydroxymethyl)-4-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate

SMILES C1=C(C2CC(C(C2C(O1)OC(=O)CC(C)C)CO)O)COC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC=C2CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)CC(C)C

InChI 1/C21H34O11/c1-9(2)3-15(25)32-20-16-11(4-13(24)12(16)5-22)10(7-29-20)8-30-21-19(28)18(27)17(26)14(6-23)31-21/h7,9,11-14,16-24,26-28H,3-6,8H2,1-2H3

InChI_3D 1S/C21H34O11/c1-9(2)3-15(25)32-20-16-11(4-13(24)12(16)5-22)10(7-29-20)8-30-21-19(28)18(27)17(26)14(6-23)31-21/h7,9,11-14,16-24,26-28H,3-6,8H2,1-2H3/t11-,12+,13+,14-,16+,17-,18+,19-,20+,21-/m1/s1

AuxInfo 1/0/N:15,16,18,4,19,20,1,17,21,2,5,7,8,12,3,6,10,9,11,13,14,29,30,25,22,27,26,28,23,32,24,31/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2s4;s5;s6;s4s7;;s9;s9;s10;s6;s11;;;s2;s3;s7;s12;s15s16s18;d3;s1s13;s12s14;s8;s9;s10;s11;s19;s20;s3s13;s14s17;s1;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s26;s27;s28;s29;s30;/rC:;.868,-.4979,0;-.7607,2.1029,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;3.2858,.5022,0;.5708,-5.2077,0;-.4151,-5.0402,0;1.2133,-4.4413,0;-.762,-4.0968,0;.868,1.5137,0;.8663,-3.4979,0;-2.8141,2.9883,0;-2.9346,1.5792,0;.8674,-1.4979,0;-1.405,2.8677,0;1.9822,2.9156,0;-1.8967,-2.7645,0;-2.1698,2.2235,0;-1.1009,1.1626,0;0,1.0058,0;-.1231,-3.3209,0;4.5862,1.6733,0;2.0885,-6.079,0;-.4058,-6.7902,0;2.7267,-3.5627,0;1.5755,3.8291,0;-2.5451,-2.0031,0;.2237,2.2785,0;.8669,-2.4979,0;-.4327,-.2506,0;3.1268,-.5626,0;2.4904,-.7694,0;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;3.6574,.1676,0;.4019,-5.6783,0;-.9071,-5.1292,0;1.5352,-4.8239,0;-1.1937,-4.3491,0;1.1901,1.8961,0;1.3586,-3.4104,0;-2.4317,3.3104,0;-3.1965,2.6661,0;-3.1362,3.3707,0;-2.6125,1.1968,0;-3.2567,1.9616,0;-3.317,1.2571,0;1.3674,-1.4982,0;.3674,-1.4976,0;-1.7272,3.2501,0;-1.0226,3.1899,0;1.5254,2.7122,0;2.4389,3.1189,0;-2.2774,-3.0887,0;-1.516,-2.4403,0;-1.8477,1.8411,0;5.0617,1.5188,0;2.0897,-6.579,0;-.8375,-7.0425,0;3.1603,-3.8116,0;1.0782,3.8815,0;-3.0368,-2.0936,0;

Duplicates ChEBI7941

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7941.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7941.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7941.sdf

Formula	C₂₁H₃₄O₁₁
MW	462.49
InChIKey	BGDMXWQJUGENQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.04
logP	-1.7621
PSA	175.37
MR	107.756
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-468.47868
PM7_Total_Energy_ev	-6286.60083
PM7_Electronic_Energy_ev	-55400.44284
PM7_Dipole_Debye	3.84429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	0.665
PM7_COSMO_Area_square_ang	446.49
PM7_COSMO_Volue_cubic_ang	552.77
PM7_Electron_Affinity_ev	-0.665
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	9.877
PM7_Global_Hardness_ev	4.9385
PM7_Global_Softness_ev	0.2024906348081401
PM7_Chemical_Potential_ev	-4.2735
PM7_Electronigativity_ev	4.2735
PM7_Back_Donation_Energy_ev	-1.234625
PM7_Electrophilicity_ev	1.849023210489015
OPENEYE_Name	[(1~{S},4~{a}~{S},6~{S},7~{S},7~{a}~{S})-6-hydroxy-7-(hydroxymethyl)-4-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
SMILES	C1=C(C2CC(C(C2C(O1)OC(=O)CC(C)C)CO)O)COC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC=C2CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)CC(C)C
InChI	1/C21H34O11/c1-9(2)3-15(25)32-20-16-11(4-13(24)12(16)5-22)10(7-29-20)8-30-21-19(28)18(27)17(26)14(6-23)31-21/h7,9,11-14,16-24,26-28H,3-6,8H2,1-2H3
InChI_3D	1S/C21H34O11/c1-9(2)3-15(25)32-20-16-11(4-13(24)12(16)5-22)10(7-29-20)8-30-21-19(28)18(27)17(26)14(6-23)31-21/h7,9,11-14,16-24,26-28H,3-6,8H2,1-2H3/t11-,12+,13+,14-,16+,17-,18+,19-,20+,21-/m1/s1
AuxInfo	1/0/N:15,16,18,4,19,20,1,17,21,2,5,7,8,12,3,6,10,9,11,13,14,29,30,25,22,27,26,28,23,32,24,31/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2s4;s5;s6;s4s7;;s9;s9;s10;s6;s11;;;s2;s3;s7;s12;s15s16s18;d3;s1s13;s12s14;s8;s9;s10;s11;s19;s20;s3s13;s14s17;s1;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s26;s27;s28;s29;s30;/rC:;.868,-.4979,0;-.7607,2.1029,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;3.2858,.5022,0;.5708,-5.2077,0;-.4151,-5.0402,0;1.2133,-4.4413,0;-.762,-4.0968,0;.868,1.5137,0;.8663,-3.4979,0;-2.8141,2.9883,0;-2.9346,1.5792,0;.8674,-1.4979,0;-1.405,2.8677,0;1.9822,2.9156,0;-1.8967,-2.7645,0;-2.1698,2.2235,0;-1.1009,1.1626,0;0,1.0058,0;-.1231,-3.3209,0;4.5862,1.6733,0;2.0885,-6.079,0;-.4058,-6.7902,0;2.7267,-3.5627,0;1.5755,3.8291,0;-2.5451,-2.0031,0;.2237,2.2785,0;.8669,-2.4979,0;-.4327,-.2506,0;3.1268,-.5626,0;2.4904,-.7694,0;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;3.6574,.1676,0;.4019,-5.6783,0;-.9071,-5.1292,0;1.5352,-4.8239,0;-1.1937,-4.3491,0;1.1901,1.8961,0;1.3586,-3.4104,0;-2.4317,3.3104,0;-3.1965,2.6661,0;-3.1362,3.3707,0;-2.6125,1.1968,0;-3.2567,1.9616,0;-3.317,1.2571,0;1.3674,-1.4982,0;.3674,-1.4976,0;-1.7272,3.2501,0;-1.0226,3.1899,0;1.5254,2.7122,0;2.4389,3.1189,0;-2.2774,-3.0887,0;-1.516,-2.4403,0;-1.8477,1.8411,0;5.0617,1.5188,0;2.0897,-6.579,0;-.8375,-7.0425,0;3.1603,-3.8116,0;1.0782,3.8815,0;-3.0368,-2.0936,0;
Duplicates	ChEBI7941
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7941.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7941.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7941.sdf