CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178570 (94692)

Formula C₂₅H₂₄O₆

MW 420.46

InChIKey BUYJDESZDWGXRM-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 3.19

logP 5.2697

PSA 100.13

MR 121.83

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.49038

PM7_Total_Energy_ev -5166.10462

PM7_Electronic_Energy_ev -43165.63953

PM7_Dipole_Debye 4.10393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 423.33

PM7_COSMO_Volue_cubic_ang 485.81

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 3.0518512523481527

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

SMILES c1cc(c(c(c1c2coc3cc4c(c(c3c2=O)O)C=CC(O4)(C)C)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)C

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

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

AuxInfo 1/0/N:21,22,23,24,18,25,1,2,13,14,3,15,19,4,7,5,16,10,8,9,6,11,12,17,20,29,30,31,26,27,28/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;d3s5;s3d6;s2d7;d4s7;d5s6;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:-.8674,1.5027,0;-1.7349,2.0002,0;2.6038,-1.5045,0;-.8675,.4975,0;3.4735,.0022,0;1.7358,0,0;-2.6025,.4976,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6024,1.5028,0;-1.735,-.0102,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;;.8679,.5078,0;-4.3375,-.4972,0;-4.3405,-1.4972,0;5.2158,-1.0053,0;-5.2081,-1.9946,0;-3.476,-1.9998,0;6.9394,-.7023,0;5.8119,-2.6506,0;-3.47,.0002,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4677,2.0041,0;-1.7351,-1.0102,0;2.5985,1.5067,0;-.4347,1.7533,0;-1.7349,2.5002,0;2.6033,-2.0045,0;4.3406,1.0093,0;5.6486,.2525,0;-.4327,-1.2562,0;-4.7698,-.2459,0;-5.4567,-1.5608,0;-4.9594,-2.4283,0;-5.6418,-2.2433,0;-3.7273,-2.432,0;-3.2247,-1.5675,0;-3.0438,-2.2511,0;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;-3.7187,.434,0;-3.2213,-.4336,0;-3.9011,1.7548,0;-2.1681,-1.2601,0;2.1648,1.7555,0;

Duplicates ChEBI178570

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178570.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178570.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178570.sdf

Formula	C₂₅H₂₄O₆
MW	420.46
InChIKey	BUYJDESZDWGXRM-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	3.19
logP	5.2697
PSA	100.13
MR	121.83
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.49038
PM7_Total_Energy_ev	-5166.10462
PM7_Electronic_Energy_ev	-43165.63953
PM7_Dipole_Debye	4.10393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	423.33
PM7_COSMO_Volue_cubic_ang	485.81
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	3.0518512523481527
OPENEYE_Name	7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethyl-pyrano[3,2-g]chromen-6-one
SMILES	c1cc(c(c(c1c2coc3cc4c(c(c3c2=O)O)C=CC(O4)(C)C)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)C
InChI	1/C25H24O6/c1-13(2)5-6-15-18(26)8-7-14(22(15)27)17-12-30-20-11-19-16(9-10-25(3,4)31-19)23(28)21(20)24(17)29/h5,7-12,26-28H,6H2,1-4H3
InChI_3D	1S/C25H24O6/c1-13(2)5-6-15-18(26)8-7-14(22(15)27)17-12-30-20-11-19-16(9-10-25(3,4)31-19)23(28)21(20)24(17)29/h5,7-12,26-28H,6H2,1-4H3
AuxInfo	1/0/N:21,22,23,24,18,25,1,2,13,14,3,15,19,4,7,5,16,10,8,9,6,11,12,17,20,29,30,31,26,27,28/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;d3s5;s3d6;s2d7;d4s7;d5s6;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:-.8674,1.5027,0;-1.7349,2.0002,0;2.6038,-1.5045,0;-.8675,.4975,0;3.4735,.0022,0;1.7358,0,0;-2.6025,.4976,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6024,1.5028,0;-1.735,-.0102,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;;.8679,.5078,0;-4.3375,-.4972,0;-4.3405,-1.4972,0;5.2158,-1.0053,0;-5.2081,-1.9946,0;-3.476,-1.9998,0;6.9394,-.7023,0;5.8119,-2.6506,0;-3.47,.0002,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4677,2.0041,0;-1.7351,-1.0102,0;2.5985,1.5067,0;-.4347,1.7533,0;-1.7349,2.5002,0;2.6033,-2.0045,0;4.3406,1.0093,0;5.6486,.2525,0;-.4327,-1.2562,0;-4.7698,-.2459,0;-5.4567,-1.5608,0;-4.9594,-2.4283,0;-5.6418,-2.2433,0;-3.7273,-2.432,0;-3.2247,-1.5675,0;-3.0438,-2.2511,0;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;-3.7187,.434,0;-3.2213,-.4336,0;-3.9011,1.7548,0;-2.1681,-1.2601,0;2.1648,1.7555,0;
Duplicates	ChEBI178570
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178570.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178570.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178570.sdf