CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178565 (94687)

Formula C₂₅H₂₄O₆

MW 420.46

InChIKey NOETZZITHRSTGU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 5.4004

PSA 89.13

MR 121.333

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.415

PM7_Total_Energy_ev -5165.5493

PM7_Electronic_Energy_ev -41626.23227

PM7_Dipole_Debye 2.48505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 436.22

PM7_COSMO_Volue_cubic_ang 484.75

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 2.8108911212549827

OPENEYE_Name 5-hydroxy-7-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,2-dimethyl-pyrano[3,2-g]chromen-6-one

SMILES c1cc(c(cc1c2coc3cc4c(c(c3c2=O)O)C=CC(O4)(C)C)O)OCC=C(C)C

Canonical_SMILES CC(=CCOc1ccc(cc1O)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)C

InChI 1/C25H24O6/c1-14(2)8-10-29-19-6-5-15(11-18(19)26)17-13-30-21-12-20-16(7-9-25(3,4)31-20)23(27)22(21)24(17)28/h5-9,11-13,26-27H,10H2,1-4H3

InChI_3D 1S/C25H24O6/c1-14(2)8-10-29-19-6-5-15(11-18(19)26)17-13-30-21-12-20-16(7-9-25(3,4)31-20)23(27)22(21)24(17)28/h5-9,11-13,26-27H,10H2,1-4H3

AuxInfo 1/0/N:21,22,23,24,1,2,13,18,14,25,3,4,15,19,5,6,16,11,10,8,9,7,12,17,20,29,30,26,31,27,28/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s4d7;s2;s3d10;d6s7;s6;d13;;s5d15;s7s16;;d18;s14;s19;s19;s20;s20;s18;d17;s9s15;s8s20;s11;s12;s10s25;s1;s2;s3;s4;s13;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;/rC:-.8718,1.4975,0;-1.7371,1.9988,0;-1.7373,-.0064,0;2.6038,-1.5045,0;-.8675,.4975,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6069,1.4949,0;-2.6114,.4898,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;;.8679,.5078,0;-5.2058,.9989,0;-6.071,1.5002,0;5.2158,-1.0053,0;-6.9378,1.0015,0;-6.0695,2.5002,0;6.9394,-.7023,0;5.8119,-2.6506,0;-4.339,1.4976,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4767,-.0114,0;2.5985,1.5067,0;-3.4722,1.9962,0;-.4392,1.7481,0;-1.7371,2.4988,0;-1.7351,-.5064,0;2.6033,-2.0045,0;4.3406,1.0093,0;5.6486,.2525,0;-.4327,-1.2562,0;-5.2065,.4989,0;-6.6885,.5681,0;-7.3712,.7521,0;-7.1872,1.4349,0;-6.5695,2.5009,0;-5.5695,2.4994,0;-6.0688,3.0002,0;7.0259,-1.1948,0;6.8528,-.2099,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;-4.5883,1.9309,0;-4.0896,1.0642,0;-3.476,-.5114,0;2.1648,1.7555,0;

Duplicates ChEBI178565

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178565.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178565.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178565.sdf

Formula	C₂₅H₂₄O₆
MW	420.46
InChIKey	NOETZZITHRSTGU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	5.4004
PSA	89.13
MR	121.333
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.415
PM7_Total_Energy_ev	-5165.5493
PM7_Electronic_Energy_ev	-41626.23227
PM7_Dipole_Debye	2.48505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	436.22
PM7_COSMO_Volue_cubic_ang	484.75
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	2.8108911212549827
OPENEYE_Name	5-hydroxy-7-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,2-dimethyl-pyrano[3,2-g]chromen-6-one
SMILES	c1cc(c(cc1c2coc3cc4c(c(c3c2=O)O)C=CC(O4)(C)C)O)OCC=C(C)C
Canonical_SMILES	CC(=CCOc1ccc(cc1O)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)C
InChI	1/C25H24O6/c1-14(2)8-10-29-19-6-5-15(11-18(19)26)17-13-30-21-12-20-16(7-9-25(3,4)31-20)23(27)22(21)24(17)28/h5-9,11-13,26-27H,10H2,1-4H3
InChI_3D	1S/C25H24O6/c1-14(2)8-10-29-19-6-5-15(11-18(19)26)17-13-30-21-12-20-16(7-9-25(3,4)31-20)23(27)22(21)24(17)28/h5-9,11-13,26-27H,10H2,1-4H3
AuxInfo	1/0/N:21,22,23,24,1,2,13,18,14,25,3,4,15,19,5,6,16,11,10,8,9,7,12,17,20,29,30,26,31,27,28/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s4d7;s2;s3d10;d6s7;s6;d13;;s5d15;s7s16;;d18;s14;s19;s19;s20;s20;s18;d17;s9s15;s8s20;s11;s12;s10s25;s1;s2;s3;s4;s13;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;/rC:-.8718,1.4975,0;-1.7371,1.9988,0;-1.7373,-.0064,0;2.6038,-1.5045,0;-.8675,.4975,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6069,1.4949,0;-2.6114,.4898,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;;.8679,.5078,0;-5.2058,.9989,0;-6.071,1.5002,0;5.2158,-1.0053,0;-6.9378,1.0015,0;-6.0695,2.5002,0;6.9394,-.7023,0;5.8119,-2.6506,0;-4.339,1.4976,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4767,-.0114,0;2.5985,1.5067,0;-3.4722,1.9962,0;-.4392,1.7481,0;-1.7371,2.4988,0;-1.7351,-.5064,0;2.6033,-2.0045,0;4.3406,1.0093,0;5.6486,.2525,0;-.4327,-1.2562,0;-5.2065,.4989,0;-6.6885,.5681,0;-7.3712,.7521,0;-7.1872,1.4349,0;-6.5695,2.5009,0;-5.5695,2.4994,0;-6.0688,3.0002,0;7.0259,-1.1948,0;6.8528,-.2099,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;-4.5883,1.9309,0;-4.0896,1.0642,0;-3.476,-.5114,0;2.1648,1.7555,0;
Duplicates	ChEBI178565
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178565.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178565.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178565.sdf