CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109790 (10548)

Formula C₂₅H₃₀O₁₃

MW 538.5

InChIKey RUIMBWGGEYKRPS-VSFTVOINNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 13

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.59

logP -0.2959

PSA 217.35

MR 125.602

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -513.03247

PM7_Total_Energy_ev -7314.43335

PM7_Electronic_Energy_ev -71349.5375

PM7_Dipole_Debye 5.96387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 480

PM7_COSMO_Volue_cubic_ang 613.8

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 9.018

PM7_Global_Hardness_ev 4.509

PM7_Global_Softness_ev 0.22177866489243736

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -1.12725

PM7_Electrophilicity_ev 2.5177672432911953

OPENEYE_Name (1~{S},3~{S},4~{S},5~{R},6~{R},7~{R})-1-[(4~{R},5~{S})-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

SMILES c1ccc(cc1)CC(C)C(C(=C)CCC23C(C(C(O2)(C(C(O3)C(=O)O)(C(=O)O)O)C(=O)O)O)O)OC(=O)C

Canonical_SMILES CC(=O)O[C@H]([C@H](Cc1ccccc1)C)C(=C)CC[C@]12O[C@H](C(=O)O)[C@@]([C@](O1)([C@@H]([C@H]2O)O)C(=O)O)(O)C(=O)O

InChI 1/C25H30O13/c1-12(16(36-14(3)26)13(2)11-15-7-5-4-6-8-15)9-10-23-17(27)18(28)25(38-23,22(33)34)24(35,21(31)32)19(37-23)20(29)30/h4-8,13,16-19,27-28,35H,1,9-11H2,2-3H3,(H,29,30)(H,31,32)(H,33,34)/f/h29,31,33H

InChI_3D 1S/C25H30O13/c1-12(16(36-14(3)26)13(2)11-15-7-5-4-6-8-15)9-10-23-17(27)18(28)25(38-23,22(33)34)24(35,21(31)32)19(37-23)20(29)30/h4-8,13,16-19,27-28,35H,1,9-11H2,2-3H3,(H,29,30)(H,31,32)(H,33,34)/t13-,16-,17+,18+,19+,23-,24+,25-/m0/s1

AuxInfo 1/1/N:7,20,19,1,2,3,4,5,22,23,21,8,25,12,6,24,15,14,13,9,11,10,18,17,16,29,36,35,26,32,28,34,27,33,37,38,30,31/E:(5,6)(7,8)(29,30)(31,32)(33,34)/F:7,20,19,1,2,3,4,5,22,23,21,8,25,12,6,24,15,14,13,9,11,10,18,17,16,29,36,35,32,26,34,28,33,27,37,38,30,31/E:(5,6)(7,8)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;;s9;;s14;s10s14;s11s13s16;s15;s12;;s6;s8;s18s22;s8;s20s21s24;d9;d10;d11;d12;s13s18;s16s18;s9;s10;s11;s14;s15;s17;s12s24;s1;s2;s3;s4;s5;s7;s7;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s32;s33;s34;s35;s36;s37;/rC:-3.1554,-8.1598,0;-2.1732,-8.3475,0;-3.4895,-7.2172,0;-1.5183,-7.5849,0;-2.8346,-6.4546,0;-1.8457,-6.6346,0;-3.0037,-4.1456,0;-2.0601,-3.8143,0;.7654,-.6435,0;-1.8237,2.5925,0;-.6727,1.8566,0;.3328,-3.8919,0;;-2.4504,.51,0;-2.4554,-.4956,0;-1.5056,.8716,0;-.5,.8716,0;-1.5056,-.866,0;.9842,-3.1333,0;.2159,-5.7687,0;-1.1943,-5.8759,0;-1.8753,-2.8315,0;-1.6904,-1.8488,0;-1.3015,-4.4658,0;-.5428,-5.1172,0;.5909,-1.6281,0;-1.0629,3.2415,0;-1.6121,2.1995,0;.6641,-4.8355,0;-.5,-.866,0;-.9053,-.0567,0;1.7055,-.3024,0;-2.7661,2.9267,0;.0939,2.4986,0;-4.1881,.3031,0;-2.8876,-2.1914,0;1.1456,1.4671,0;-.65,-3.7071,0;-3.4812,-8.5392,0;-2.0082,-8.8195,0;-3.981,-7.1255,0;-1.0272,-7.6788,0;-3.0017,-5.9833,0;-3.383,-3.8199,0;-3.0961,-4.637,0;.3836,.3207,0;-2.5702,.9954,0;-2.9514,-.4321,0;1.3636,-3.459,0;.6049,-2.8075,0;1.31,-2.7539,0;-.1099,-6.148,0;.5416,-5.3894,0;.5952,-6.0944,0;-.8149,-6.2016,0;-1.5736,-5.5502,0;-2.3667,-2.7391,0;-1.3839,-2.924,0;-1.1991,-1.9412,0;-2.1818,-1.7563,0;-1.6272,-4.8451,0;-.2171,-4.7379,0;2.0882,-.6241,0;-2.857,3.4184,0;.0075,2.9911,0;-4.4876,.7035,0;-3.3689,-2.3267,0;1.2333,1.9593,0;

Duplicates CHEMBL109790;CHEMBL418767

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109790.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109790.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109790.sdf

Formula	C₂₅H₃₀O₁₃
MW	538.5
InChIKey	RUIMBWGGEYKRPS-VSFTVOINNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	13
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.59
logP	-0.2959
PSA	217.35
MR	125.602
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-513.03247
PM7_Total_Energy_ev	-7314.43335
PM7_Electronic_Energy_ev	-71349.5375
PM7_Dipole_Debye	5.96387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	480
PM7_COSMO_Volue_cubic_ang	613.8
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	9.018
PM7_Global_Hardness_ev	4.509
PM7_Global_Softness_ev	0.22177866489243736
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-1.12725
PM7_Electrophilicity_ev	2.5177672432911953
OPENEYE_Name	(1~{S},3~{S},4~{S},5~{R},6~{R},7~{R})-1-[(4~{R},5~{S})-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILES	c1ccc(cc1)CC(C)C(C(=C)CCC23C(C(C(O2)(C(C(O3)C(=O)O)(C(=O)O)O)C(=O)O)O)O)OC(=O)C
Canonical_SMILES	CC(=O)O[C@H]([C@H](Cc1ccccc1)C)C(=C)CC[C@]12O[C@H](C(=O)O)[C@@]([C@](O1)([C@@H]([C@H]2O)O)C(=O)O)(O)C(=O)O
InChI	1/C25H30O13/c1-12(16(36-14(3)26)13(2)11-15-7-5-4-6-8-15)9-10-23-17(27)18(28)25(38-23,22(33)34)24(35,21(31)32)19(37-23)20(29)30/h4-8,13,16-19,27-28,35H,1,9-11H2,2-3H3,(H,29,30)(H,31,32)(H,33,34)/f/h29,31,33H
InChI_3D	1S/C25H30O13/c1-12(16(36-14(3)26)13(2)11-15-7-5-4-6-8-15)9-10-23-17(27)18(28)25(38-23,22(33)34)24(35,21(31)32)19(37-23)20(29)30/h4-8,13,16-19,27-28,35H,1,9-11H2,2-3H3,(H,29,30)(H,31,32)(H,33,34)/t13-,16-,17+,18+,19+,23-,24+,25-/m0/s1
AuxInfo	1/1/N:7,20,19,1,2,3,4,5,22,23,21,8,25,12,6,24,15,14,13,9,11,10,18,17,16,29,36,35,26,32,28,34,27,33,37,38,30,31/E:(5,6)(7,8)(29,30)(31,32)(33,34)/F:7,20,19,1,2,3,4,5,22,23,21,8,25,12,6,24,15,14,13,9,11,10,18,17,16,29,36,35,32,26,34,28,33,27,37,38,30,31/E:(5,6)(7,8)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;;s9;;s14;s10s14;s11s13s16;s15;s12;;s6;s8;s18s22;s8;s20s21s24;d9;d10;d11;d12;s13s18;s16s18;s9;s10;s11;s14;s15;s17;s12s24;s1;s2;s3;s4;s5;s7;s7;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s32;s33;s34;s35;s36;s37;/rC:-3.1554,-8.1598,0;-2.1732,-8.3475,0;-3.4895,-7.2172,0;-1.5183,-7.5849,0;-2.8346,-6.4546,0;-1.8457,-6.6346,0;-3.0037,-4.1456,0;-2.0601,-3.8143,0;.7654,-.6435,0;-1.8237,2.5925,0;-.6727,1.8566,0;.3328,-3.8919,0;;-2.4504,.51,0;-2.4554,-.4956,0;-1.5056,.8716,0;-.5,.8716,0;-1.5056,-.866,0;.9842,-3.1333,0;.2159,-5.7687,0;-1.1943,-5.8759,0;-1.8753,-2.8315,0;-1.6904,-1.8488,0;-1.3015,-4.4658,0;-.5428,-5.1172,0;.5909,-1.6281,0;-1.0629,3.2415,0;-1.6121,2.1995,0;.6641,-4.8355,0;-.5,-.866,0;-.9053,-.0567,0;1.7055,-.3024,0;-2.7661,2.9267,0;.0939,2.4986,0;-4.1881,.3031,0;-2.8876,-2.1914,0;1.1456,1.4671,0;-.65,-3.7071,0;-3.4812,-8.5392,0;-2.0082,-8.8195,0;-3.981,-7.1255,0;-1.0272,-7.6788,0;-3.0017,-5.9833,0;-3.383,-3.8199,0;-3.0961,-4.637,0;.3836,.3207,0;-2.5702,.9954,0;-2.9514,-.4321,0;1.3636,-3.459,0;.6049,-2.8075,0;1.31,-2.7539,0;-.1099,-6.148,0;.5416,-5.3894,0;.5952,-6.0944,0;-.8149,-6.2016,0;-1.5736,-5.5502,0;-2.3667,-2.7391,0;-1.3839,-2.924,0;-1.1991,-1.9412,0;-2.1818,-1.7563,0;-1.6272,-4.8451,0;-.2171,-4.7379,0;2.0882,-.6241,0;-2.857,3.4184,0;.0075,2.9911,0;-4.4876,.7035,0;-3.3689,-2.3267,0;1.2333,1.9593,0;
Duplicates	CHEMBL109790;CHEMBL418767
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109790.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109790.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109790.sdf