CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190840 (104723)

Formula C₂₈H₃₆O₁₀

MW 532.59

InChIKey FGVDMOOUPMLQRT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.53

logP 2.9545

PSA 118.98

MR 132.732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.05592

PM7_Total_Energy_ev -6877.99081

PM7_Electronic_Energy_ev -73475.06821

PM7_Dipole_Debye 3.93764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.477

PM7_LUMO_Energy_ev -0.663

PM7_COSMO_Area_square_ang 452.39

PM7_COSMO_Volue_cubic_ang 615.84

PM7_Electron_Affinity_ev 0.663

PM7_Ionization_Energy_ev 9.477

PM7_Energy_Gap_ev 8.814

PM7_Global_Hardness_ev 4.407

PM7_Global_Softness_ev 0.2269117313365101

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -1.10175

PM7_Electrophilicity_ev 2.9163716814159293

OPENEYE_Name [(1~{R},2~{R},4~{S},16~{R},17~{S},18~{R},20~{S})-18-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-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-2-yl] acetate

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

InChI 1/C28H36O10/c1-13-16-12-34-23(31)20(16)22(32-7)15-9-17-25(5,36-21(13)15)11-19(35-14(2)29)28-24(3,4)37-27(33-8,38-28)10-18(30)26(17,28)6/h17-19,30H,9-12H2,1-8H3

InChI_3D 1S/C28H36O10/c1-13-16-12-34-23(31)20(16)22(32-7)15-9-17-25(5,36-21(13)15)11-19(35-14(2)29)28-24(3,4)37-27(33-8,38-28)10-18(30)26(17,28)6/h17-19,30H,9-12H2,1-8H3/t17-,18+,19+,25-,26-,27-,28+/m0/s1

AuxInfo 1/0/N:21,22,25,26,24,23,27,28,9,12,11,10,4,8,3,2,13,15,14,1,5,6,7,19,18,16,20,17,30,35,29,36,38,32,37,31,34,33/E:(3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3d4;s1d3;s1;;s3;s2;;;s9;s11;s12;s13s15;s14s16;s11s13;s17;s12;s4;s8;s16;s18;s19;s19;;;d7;d8;s5s18;s7s10;s17s20;s19s20;s15;s6s27;s8s14;s20s28;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s35;/rC:;-.5,-.866,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;-.6691,.7431,0;8.4416,-3.1972,0;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;8.9111,-4.0802,0;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;8.9715,-2.3492,0;5.5454,-6.2757,0;-1.5827,.3364,0;5.5,-2.5981,0;6.9781,-1.94,0;4.8039,.8574,0;1.875,1.5155,0;7.4422,-3.1623,0;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;9.3525,-3.8454,0;8.4696,-4.3149,0;9.1458,-4.5216,0;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;4.4209,1.1788,0;

Duplicates ChEBI190840

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190840.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190840.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190840.sdf

Formula	C₂₈H₃₆O₁₀
MW	532.59
InChIKey	FGVDMOOUPMLQRT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.53
logP	2.9545
PSA	118.98
MR	132.732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.05592
PM7_Total_Energy_ev	-6877.99081
PM7_Electronic_Energy_ev	-73475.06821
PM7_Dipole_Debye	3.93764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.477
PM7_LUMO_Energy_ev	-0.663
PM7_COSMO_Area_square_ang	452.39
PM7_COSMO_Volue_cubic_ang	615.84
PM7_Electron_Affinity_ev	0.663
PM7_Ionization_Energy_ev	9.477
PM7_Energy_Gap_ev	8.814
PM7_Global_Hardness_ev	4.407
PM7_Global_Softness_ev	0.2269117313365101
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-1.10175
PM7_Electrophilicity_ev	2.9163716814159293
OPENEYE_Name	[(1~{R},2~{R},4~{S},16~{R},17~{S},18~{R},20~{S})-18-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-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-2-yl] acetate
SMILES	c12c(c(c3c(c1OC)CC4C5(C(CC6(OC5(C(CC4(O3)C)OC(=O)C)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)OC(=O)C
InChI	1/C28H36O10/c1-13-16-12-34-23(31)20(16)22(32-7)15-9-17-25(5,36-21(13)15)11-19(35-14(2)29)28-24(3,4)37-27(33-8,38-28)10-18(30)26(17,28)6/h17-19,30H,9-12H2,1-8H3
InChI_3D	1S/C28H36O10/c1-13-16-12-34-23(31)20(16)22(32-7)15-9-17-25(5,36-21(13)15)11-19(35-14(2)29)28-24(3,4)37-27(33-8,38-28)10-18(30)26(17,28)6/h17-19,30H,9-12H2,1-8H3/t17-,18+,19+,25-,26-,27-,28+/m0/s1
AuxInfo	1/0/N:21,22,25,26,24,23,27,28,9,12,11,10,4,8,3,2,13,15,14,1,5,6,7,19,18,16,20,17,30,35,29,36,38,32,37,31,34,33/E:(3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3d4;s1d3;s1;;s3;s2;;;s9;s11;s12;s13s15;s14s16;s11s13;s17;s12;s4;s8;s16;s18;s19;s19;;;d7;d8;s5s18;s7s10;s17s20;s19s20;s15;s6s27;s8s14;s20s28;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s35;/rC:;-.5,-.866,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;-.6691,.7431,0;8.4416,-3.1972,0;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;8.9111,-4.0802,0;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;8.9715,-2.3492,0;5.5454,-6.2757,0;-1.5827,.3364,0;5.5,-2.5981,0;6.9781,-1.94,0;4.8039,.8574,0;1.875,1.5155,0;7.4422,-3.1623,0;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;9.3525,-3.8454,0;8.4696,-4.3149,0;9.1458,-4.5216,0;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;4.4209,1.1788,0;
Duplicates	ChEBI190840
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190840.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190840.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190840.sdf