CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182232_s0 (97443)

Formula C₂₆H₃₄O₉

MW 490.55

InChIKey UHBMKIHOBUKYRH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.3837

PSA 112.91

MR 122.995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.76387

PM7_Total_Energy_ev -6309.04788

PM7_Electronic_Energy_ev -64306.93004

PM7_Dipole_Debye 4.71966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 421.49

PM7_COSMO_Volue_cubic_ang 557.96

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 8.796

PM7_Global_Hardness_ev 4.398

PM7_Global_Softness_ev 0.22737608003638018

PM7_Chemical_Potential_ev -4.955

PM7_Electronigativity_ev 4.955

PM7_Back_Donation_Energy_ev -1.0995

PM7_Electrophilicity_ev 2.7912716007276033

OPENEYE_Name (1~{S},2~{S},4~{S},16~{S},17~{S},18~{R},20~{R})-2,18-dihydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0^{1,17}.0^{4,16}.0^{6,14}.0^{8,12}]tricosa-6,8(12),13-trien-11-one

SMILES c12c(c(c3c(c1OC)CC4C5(C(CC6(OC5(C(CC4(O3)C)O)C(O6)(C)C)OC)O)C)C)COC2=O

Canonical_SMILES COc1c2C[C@@H]3[C@](Oc2c(c2c1C(=O)OC2)C)(C)C[C@@H]([C@]12[C@]3(C)[C@H](O)C[C@](O1)(OC2(C)C)OC)O

InChI 1/C26H34O9/c1-12-14-11-32-21(29)18(14)20(30-6)13-8-15-23(4,33-19(12)13)9-17(28)26-22(2,3)34-25(31-7,35-26)10-16(27)24(15,26)5/h15-17,27-28H,8-11H2,1-7H3

InChI_3D 1S/C26H34O9/c1-12-14-11-32-21(29)18(14)20(30-6)13-8-15-23(4,33-19(12)13)9-17(28)26-22(2,3)34-25(31-7,35-26)10-16(27)24(15,26)5/h15-17,27-28H,8-11H2,1-7H3/t15-,16-,17+,23+,24+,25-,26+/m1/s1

AuxInfo 1/0/N:20,23,24,22,21,25,26,8,10,11,9,4,3,2,12,14,13,1,5,6,7,18,17,15,19,16,33,32,27,34,35,29,28,31,30/E:(2,3)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3d4;s1d3;s1;s3;s2;;;s8;s10;s11;s12s14;s13s15;s10s12;s16;s11;s4;s15;s17;s18;s18;;;d7;s5s17;s7s9;s16s19;s18s19;s13;s14;s6s25;s19s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s32;s33;/rC:;-.5,-.866,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;-.6691,.7431,0;2.5,-.866,0;-1.4781,-.6581,0;6.7044,-4.9885,0;5.5,-.866,0;3,-1.7321,0;6.9123,-4.0104,0;4.5,-.866,0;4,-1.7321,0;6.1691,-3.3412,0;5.7533,-5.2975,0;7.0827,-2.9345,0;6,-1.7321,0;-.5,-2.5981,0;4.5,-2.5981,0;4.089,-5.8383,0;8.7944,-2.5706,0;7.3917,-3.8855,0;2.875,1.5155,0;7.6164,.4927,0;-.4612,1.7213,0;5.5454,-6.2757,0;-1.5827,.3364,0;5.5,-2.5981,0;6.9781,-1.94,0;7.8396,-2.5263,0;4.8039,.8574,0;1.875,1.5155,0;7.0286,-.3163,0;2.4132,-.3736,0;2.9698,-.695,0;-1.5304,-1.1554,0;-1.9781,-.6581,0;7.2041,-5.0059,0;6.774,-5.4836,0;5.4132,-.3736,0;5.9698,-.695,0;3.25,-2.1651,0;7.3759,-4.1977,0;4.0302,-.695,0;-.067,-2.8481,0;-.75,-3.0311,0;-.933,-2.3481,0;4.933,-2.3481,0;4.067,-2.8481,0;4.75,-3.0311,0;4.2435,-6.3138,0;3.9345,-5.3628,0;3.6134,-5.9928,0;8.6905,-2.0816,0;8.8984,-3.0597,0;9.2835,-2.4667,0;6.9162,-4.04,0;7.8672,-3.731,0;7.5462,-4.3611,0;2.875,1.0155,0;2.875,2.0155,0;3.375,1.5155,0;7.2119,.7866,0;8.0209,.1989,0;7.9103,.8973,0;7.6049,-2.0848,0;4.4209,1.1788,0;

Duplicates ChEBI182232_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182232_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182232_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182232_s0.sdf

Formula	C₂₆H₃₄O₉
MW	490.55
InChIKey	UHBMKIHOBUKYRH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.3837
PSA	112.91
MR	122.995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.76387
PM7_Total_Energy_ev	-6309.04788
PM7_Electronic_Energy_ev	-64306.93004
PM7_Dipole_Debye	4.71966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	421.49
PM7_COSMO_Volue_cubic_ang	557.96
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	8.796
PM7_Global_Hardness_ev	4.398
PM7_Global_Softness_ev	0.22737608003638018
PM7_Chemical_Potential_ev	-4.955
PM7_Electronigativity_ev	4.955
PM7_Back_Donation_Energy_ev	-1.0995
PM7_Electrophilicity_ev	2.7912716007276033
OPENEYE_Name	(1~{S},2~{S},4~{S},16~{S},17~{S},18~{R},20~{R})-2,18-dihydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0^{1,17}.0^{4,16}.0^{6,14}.0^{8,12}]tricosa-6,8(12),13-trien-11-one
SMILES	c12c(c(c3c(c1OC)CC4C5(C(CC6(OC5(C(CC4(O3)C)O)C(O6)(C)C)OC)O)C)C)COC2=O
Canonical_SMILES	COc1c2C[C@@H]3[C@](Oc2c(c2c1C(=O)OC2)C)(C)C[C@@H]([C@]12[C@]3(C)[C@H](O)C[C@](O1)(OC2(C)C)OC)O
InChI	1/C26H34O9/c1-12-14-11-32-21(29)18(14)20(30-6)13-8-15-23(4,33-19(12)13)9-17(28)26-22(2,3)34-25(31-7,35-26)10-16(27)24(15,26)5/h15-17,27-28H,8-11H2,1-7H3
InChI_3D	1S/C26H34O9/c1-12-14-11-32-21(29)18(14)20(30-6)13-8-15-23(4,33-19(12)13)9-17(28)26-22(2,3)34-25(31-7,35-26)10-16(27)24(15,26)5/h15-17,27-28H,8-11H2,1-7H3/t15-,16-,17+,23+,24+,25-,26+/m1/s1
AuxInfo	1/0/N:20,23,24,22,21,25,26,8,10,11,9,4,3,2,12,14,13,1,5,6,7,18,17,15,19,16,33,32,27,34,35,29,28,31,30/E:(2,3)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3d4;s1d3;s1;s3;s2;;;s8;s10;s11;s12s14;s13s15;s10s12;s16;s11;s4;s15;s17;s18;s18;;;d7;s5s17;s7s9;s16s19;s18s19;s13;s14;s6s25;s19s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s32;s33;/rC:;-.5,-.866,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;-.6691,.7431,0;2.5,-.866,0;-1.4781,-.6581,0;6.7044,-4.9885,0;5.5,-.866,0;3,-1.7321,0;6.9123,-4.0104,0;4.5,-.866,0;4,-1.7321,0;6.1691,-3.3412,0;5.7533,-5.2975,0;7.0827,-2.9345,0;6,-1.7321,0;-.5,-2.5981,0;4.5,-2.5981,0;4.089,-5.8383,0;8.7944,-2.5706,0;7.3917,-3.8855,0;2.875,1.5155,0;7.6164,.4927,0;-.4612,1.7213,0;5.5454,-6.2757,0;-1.5827,.3364,0;5.5,-2.5981,0;6.9781,-1.94,0;7.8396,-2.5263,0;4.8039,.8574,0;1.875,1.5155,0;7.0286,-.3163,0;2.4132,-.3736,0;2.9698,-.695,0;-1.5304,-1.1554,0;-1.9781,-.6581,0;7.2041,-5.0059,0;6.774,-5.4836,0;5.4132,-.3736,0;5.9698,-.695,0;3.25,-2.1651,0;7.3759,-4.1977,0;4.0302,-.695,0;-.067,-2.8481,0;-.75,-3.0311,0;-.933,-2.3481,0;4.933,-2.3481,0;4.067,-2.8481,0;4.75,-3.0311,0;4.2435,-6.3138,0;3.9345,-5.3628,0;3.6134,-5.9928,0;8.6905,-2.0816,0;8.8984,-3.0597,0;9.2835,-2.4667,0;6.9162,-4.04,0;7.8672,-3.731,0;7.5462,-4.3611,0;2.875,1.0155,0;2.875,2.0155,0;3.375,1.5155,0;7.2119,.7866,0;8.0209,.1989,0;7.9103,.8973,0;7.6049,-2.0848,0;4.4209,1.1788,0;
Duplicates	ChEBI182232_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182232_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182232_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182232_s0.sdf