CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178564 (94686)

Formula C₂₅H₂₄O₆

MW 420.46

InChIKey PSEBCAMYGWGJMH-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 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 5.2697

PSA 100.13

MR 121.83

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.95754

PM7_Total_Energy_ev -5165.84108

PM7_Electronic_Energy_ev -43937.36243

PM7_Dipole_Debye 5.47705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 415.75

PM7_COSMO_Volue_cubic_ang 495.46

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 2.8737728330607624

OPENEYE_Name 7-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one

SMILES c1cc(c(cc1c2coc3c(c2=O)c(c4c(c3CC=C(C)C)OC(C=C4)(C)C)O)O)O

Canonical_SMILES CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(c(c1)O)O)O)C

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

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

AuxInfo 1/0/N:21,22,23,24,18,1,25,2,13,14,3,15,19,4,5,7,16,10,11,6,12,17,8,9,20,29,30,31,26,27,28/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s7;s6d7;s2;s3d10;s5d6;s5;d13;;s4d15;s6s16;;d18;s14;s19;s19;s20;s20;s7s18;d17;s9s15;s8s20;s10;s11;s12;s1;s2;s3;s13;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;/rC:-1.7328,-.0038,0;-2.6025,.49,0;-.8718,1.5027,0;-.8675,.4975,0;3.4735,.0022,0;1.7358,0,0;2.6038,-1.5045,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6068,1.4951,0;-1.7415,2.0066,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;;.8679,.5078,0;2.6019,-3.5045,0;1.7354,-4.0037,0;5.2158,-1.0053,0;.8698,-3.5029,0;1.7344,-5.0037,0;6.9394,-.7023,0;5.8119,-2.6506,0;2.6028,-2.5045,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4765,1.9888,0;-1.7459,3.0066,0;2.5985,1.5067,0;-1.7306,-.5038,0;-3.034,.2375,0;-.4392,1.7533,0;4.3406,1.0093,0;5.6486,.2525,0;-.4327,-1.2562,0;3.0347,-3.7549,0;1.1203,-3.0701,0;.6194,-3.9356,0;.4371,-3.2524,0;1.2344,-5.0032,0;2.2344,-5.0042,0;1.734,-5.5037,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;3.1028,-2.505,0;2.1028,-2.504,0;-3.9076,1.7357,0;-2.18,3.2547,0;2.1648,1.7555,0;

Duplicates ChEBI178564

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178564.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178564.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178564.sdf

Formula	C₂₅H₂₄O₆
MW	420.46
InChIKey	PSEBCAMYGWGJMH-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	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	5.2697
PSA	100.13
MR	121.83
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.95754
PM7_Total_Energy_ev	-5165.84108
PM7_Electronic_Energy_ev	-43937.36243
PM7_Dipole_Debye	5.47705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	415.75
PM7_COSMO_Volue_cubic_ang	495.46
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	2.8737728330607624
OPENEYE_Name	7-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
SMILES	c1cc(c(cc1c2coc3c(c2=O)c(c4c(c3CC=C(C)C)OC(C=C4)(C)C)O)O)O
Canonical_SMILES	CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(c(c1)O)O)O)C
InChI	1/C25H24O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)21(28)20-22(29)17(12-30-24(16)20)14-6-8-18(26)19(27)11-14/h5-6,8-12,26-28H,7H2,1-4H3
InChI_3D	1S/C25H24O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)21(28)20-22(29)17(12-30-24(16)20)14-6-8-18(26)19(27)11-14/h5-6,8-12,26-28H,7H2,1-4H3
AuxInfo	1/0/N:21,22,23,24,18,1,25,2,13,14,3,15,19,4,5,7,16,10,11,6,12,17,8,9,20,29,30,31,26,27,28/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s7;s6d7;s2;s3d10;s5d6;s5;d13;;s4d15;s6s16;;d18;s14;s19;s19;s20;s20;s7s18;d17;s9s15;s8s20;s10;s11;s12;s1;s2;s3;s13;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;/rC:-1.7328,-.0038,0;-2.6025,.49,0;-.8718,1.5027,0;-.8675,.4975,0;3.4735,.0022,0;1.7358,0,0;2.6038,-1.5045,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6068,1.4951,0;-1.7415,2.0066,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;;.8679,.5078,0;2.6019,-3.5045,0;1.7354,-4.0037,0;5.2158,-1.0053,0;.8698,-3.5029,0;1.7344,-5.0037,0;6.9394,-.7023,0;5.8119,-2.6506,0;2.6028,-2.5045,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4765,1.9888,0;-1.7459,3.0066,0;2.5985,1.5067,0;-1.7306,-.5038,0;-3.034,.2375,0;-.4392,1.7533,0;4.3406,1.0093,0;5.6486,.2525,0;-.4327,-1.2562,0;3.0347,-3.7549,0;1.1203,-3.0701,0;.6194,-3.9356,0;.4371,-3.2524,0;1.2344,-5.0032,0;2.2344,-5.0042,0;1.734,-5.5037,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;3.1028,-2.505,0;2.1028,-2.504,0;-3.9076,1.7357,0;-2.18,3.2547,0;2.1648,1.7555,0;
Duplicates	ChEBI178564
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178564.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178564.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178564.sdf