CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190059_s0 (104158)

Formula C₂₈H₂₄O₈

MW 488.49

InChIKey SVNBKSLEKBMPRA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 4.7356

PSA 108.34

MR 133.625

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.15548

PM7_Total_Energy_ev -6124.15709

PM7_Electronic_Energy_ev -58262.67871

PM7_Dipole_Debye 6.34056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 439.44

PM7_COSMO_Volue_cubic_ang 553.31

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.952

PM7_Electronigativity_ev 4.952

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 3.1674378713510722

OPENEYE_Name 5-[[(9~{S},10~{R})-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]oxy]-8,8-dimethyl-pyrano[2,3-f]chromen-2-one

SMILES c1cc2c(c3c1ccc(=O)o3)C(C(C(O2)(C)C)O)Oc4cc5c(c6c4ccc(=O)o6)C=CC(O5)(C)C

Canonical_SMILES O=c1ccc2c(o1)c1C=CC(Oc1cc2O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1O)(C)C)(C)C

InChI 1/C28H24O8/c1-27(2)12-11-16-19(35-27)13-18(15-7-10-21(30)34-24(15)16)32-25-22-17(36-28(3,4)26(25)31)8-5-14-6-9-20(29)33-23(14)22/h5-13,25-26,31H,1-4H3

InChI_3D 1S/C28H24O8/c1-27(2)12-11-16-19(35-27)13-18(15-7-10-21(30)34-24(15)16)32-25-22-17(36-28(3,4)26(25)31)8-5-14-6-9-20(29)33-23(14)22/h5-13,25-26,31H,1-4H3/t25-,26+/m1/s1

AuxInfo 1/0/N:25,26,27,28,1,13,15,2,16,17,14,18,3,4,6,5,8,12,9,19,20,7,10,11,21,22,23,24,29,30,35,36,31,32,33,34/E:(1,2)(3,4)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2d7;d3s5;d4s7;d5s6;s3d6;s4;s5;s6;d13;d15;d14;s16;s17;s7;s21;s18;s22;s23;s23;s24;s24;d19;d20;s10s19;s11s20;s9s23;s8s24;s22;s12s21;s1;s2;s3;s13;s14;s15;s16;s17;s18;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s35;/rC:2.0203,1.7335,0;3.0288,1.7326,0;2.1029,-2.9099,0;1.5098,.8605,0;1.4972,-4.5588,0;3.2215,-4.2577,0;3.0202,-.024,0;3.5288,.8513,0;1.3265,-3.5609,0;2.0078,-.0133,0;2.4496,-4.9024,0;3.0481,-3.2613,0;.5098,.866,0;.7227,-5.202,0;4.1604,-4.6019,0;;4.3355,-5.5914,0;-.2271,-4.8538,0;.4981,-.8737,0;3.5636,-6.2361,0;3.5212,-.8973,0;4.5328,-.9029,0;-.3978,-3.8559,0;5.0414,-.0275,0;-.8945,-2.988,0;-2.0449,-4.4471,0;5.81,.6122,0;6.3782,-1.1569,0;-.0076,-1.7364,0;3.736,-7.2211,0;1.5058,-.8814,0;2.6167,-5.8912,0;.3813,-3.2063,0;4.5383,.8534,0;4.3546,-1.8869,0;3.8171,-2.6221,0;1.7717,2.1673,0;3.2806,2.1646,0;2.0178,-2.4171,0;.2628,1.3007,0;.8077,-5.6947,0;4.5437,-4.2808,0;-.5,.0035,0;4.8052,-5.7629,0;-.6113,-5.1738,0;3.0507,-1.0666,0;5.002,-1.0756,0;-.4606,-2.7396,0;-1.3285,-3.2364,0;-1.1429,-2.554,0;-2.2138,-3.9765,0;-1.876,-4.9177,0;-2.5155,-4.6161,0;6.1299,.2279,0;5.4902,.9965,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;4.7362,-2.2101,0;

Duplicates ChEBI190059_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190059_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190059_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190059_s0.sdf

Formula	C₂₈H₂₄O₈
MW	488.49
InChIKey	SVNBKSLEKBMPRA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	4.7356
PSA	108.34
MR	133.625
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.15548
PM7_Total_Energy_ev	-6124.15709
PM7_Electronic_Energy_ev	-58262.67871
PM7_Dipole_Debye	6.34056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	439.44
PM7_COSMO_Volue_cubic_ang	553.31
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.952
PM7_Electronigativity_ev	4.952
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	3.1674378713510722
OPENEYE_Name	5-[[(9~{S},10~{R})-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]oxy]-8,8-dimethyl-pyrano[2,3-f]chromen-2-one
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(C(O2)(C)C)O)Oc4cc5c(c6c4ccc(=O)o6)C=CC(O5)(C)C
Canonical_SMILES	O=c1ccc2c(o1)c1C=CC(Oc1cc2O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1O)(C)C)(C)C
InChI	1/C28H24O8/c1-27(2)12-11-16-19(35-27)13-18(15-7-10-21(30)34-24(15)16)32-25-22-17(36-28(3,4)26(25)31)8-5-14-6-9-20(29)33-23(14)22/h5-13,25-26,31H,1-4H3
InChI_3D	1S/C28H24O8/c1-27(2)12-11-16-19(35-27)13-18(15-7-10-21(30)34-24(15)16)32-25-22-17(36-28(3,4)26(25)31)8-5-14-6-9-20(29)33-23(14)22/h5-13,25-26,31H,1-4H3/t25-,26+/m1/s1
AuxInfo	1/0/N:25,26,27,28,1,13,15,2,16,17,14,18,3,4,6,5,8,12,9,19,20,7,10,11,21,22,23,24,29,30,35,36,31,32,33,34/E:(1,2)(3,4)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2d7;d3s5;d4s7;d5s6;s3d6;s4;s5;s6;d13;d15;d14;s16;s17;s7;s21;s18;s22;s23;s23;s24;s24;d19;d20;s10s19;s11s20;s9s23;s8s24;s22;s12s21;s1;s2;s3;s13;s14;s15;s16;s17;s18;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s35;/rC:2.0203,1.7335,0;3.0288,1.7326,0;2.1029,-2.9099,0;1.5098,.8605,0;1.4972,-4.5588,0;3.2215,-4.2577,0;3.0202,-.024,0;3.5288,.8513,0;1.3265,-3.5609,0;2.0078,-.0133,0;2.4496,-4.9024,0;3.0481,-3.2613,0;.5098,.866,0;.7227,-5.202,0;4.1604,-4.6019,0;;4.3355,-5.5914,0;-.2271,-4.8538,0;.4981,-.8737,0;3.5636,-6.2361,0;3.5212,-.8973,0;4.5328,-.9029,0;-.3978,-3.8559,0;5.0414,-.0275,0;-.8945,-2.988,0;-2.0449,-4.4471,0;5.81,.6122,0;6.3782,-1.1569,0;-.0076,-1.7364,0;3.736,-7.2211,0;1.5058,-.8814,0;2.6167,-5.8912,0;.3813,-3.2063,0;4.5383,.8534,0;4.3546,-1.8869,0;3.8171,-2.6221,0;1.7717,2.1673,0;3.2806,2.1646,0;2.0178,-2.4171,0;.2628,1.3007,0;.8077,-5.6947,0;4.5437,-4.2808,0;-.5,.0035,0;4.8052,-5.7629,0;-.6113,-5.1738,0;3.0507,-1.0666,0;5.002,-1.0756,0;-.4606,-2.7396,0;-1.3285,-3.2364,0;-1.1429,-2.554,0;-2.2138,-3.9765,0;-1.876,-4.9177,0;-2.5155,-4.6161,0;6.1299,.2279,0;5.4902,.9965,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;4.7362,-2.2101,0;
Duplicates	ChEBI190059_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190059_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190059_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190059_s0.sdf