CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178569 (94691)

Formula C₂₅H₂₄O₆

MW 420.46

InChIKey QQUXNFZAFOMGTQ-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 -190.19841

PM7_Total_Energy_ev -5166.0379

PM7_Electronic_Energy_ev -43065.50201

PM7_Dipole_Debye 3.09597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 426.36

PM7_COSMO_Volue_cubic_ang 490.16

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 2.7136165086887836

OPENEYE_Name 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-chromen-6-yl)-6-(3-methylbut-2-enyl)chromen-4-one

SMILES c1cc2c(c(c1c3coc4cc(c(c(c4c3=O)O)CC=C(C)C)O)O)C=CC(O2)(C)C

Canonical_SMILES CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc2c(c1O)C=CC(O2)(C)C)C

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

InChI_3D 1S/C25H24O6/c1-13(2)5-6-15-18(26)11-20-21(23(15)28)24(29)17(12-30-20)14-7-8-19-16(22(14)27)9-10-25(3,4)31-19/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;;;;s2d5;d3s6;s3d7;d4s5;d6s7;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:0,1.0057,0;.868,1.5138,0;-3.4773,-2.012,0;;1.736,-.0012,0;-1.7312,-2.0106,0;-2.5941,-3.517,0;1.7374,1.0057,0;-2.6046,-1.5095,0;-3.4671,-3.0177,0;.868,-.4978,0;-1.731,-3.0106,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.7388,-.0002,0;-.8653,-.5013,0;-.8652,-1.5075,0;-2.5829,-5.517,0;-1.7141,-6.0121,0;3.4774,1.0034,0;-1.7086,-7.0121,0;-.8509,-5.5073,0;4.0803,2.6463,0;5.2002,.6961,0;-2.5885,-4.517,0;.0015,-2.0063,0;-2.6123,-.5054,0;2.6052,1.5109,0;-4.3295,-3.5239,0;.8675,-1.4978,0;-.8632,-3.5075,0;-.4338,1.2544,0;.8678,2.0138,0;-3.9114,-1.7639,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.7397,.4998,0;-3.0145,-5.7694,0;-2.2086,-7.0149,0;-1.2086,-7.0093,0;-1.7058,-7.5121,0;-.5985,-5.9389,0;-1.1033,-5.0757,0;-.4193,-5.2549,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-3.0885,-4.5198,0;-2.0885,-4.5142,0;-4.326,-4.0239,0;1.3004,-1.748,0;-.4311,-3.2559,0;

Duplicates ChEBI178569

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178569.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178569.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178569.sdf

Formula	C₂₅H₂₄O₆
MW	420.46
InChIKey	QQUXNFZAFOMGTQ-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	-190.19841
PM7_Total_Energy_ev	-5166.0379
PM7_Electronic_Energy_ev	-43065.50201
PM7_Dipole_Debye	3.09597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	426.36
PM7_COSMO_Volue_cubic_ang	490.16
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	2.7136165086887836
OPENEYE_Name	5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-chromen-6-yl)-6-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc2c(c(c1c3coc4cc(c(c(c4c3=O)O)CC=C(C)C)O)O)C=CC(O2)(C)C
Canonical_SMILES	CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc2c(c1O)C=CC(O2)(C)C)C
InChI	1/C25H24O6/c1-13(2)5-6-15-18(26)11-20-21(23(15)28)24(29)17(12-30-20)14-7-8-19-16(22(14)27)9-10-25(3,4)31-19/h5,7-12,26-28H,6H2,1-4H3
InChI_3D	1S/C25H24O6/c1-13(2)5-6-15-18(26)11-20-21(23(15)28)24(29)17(12-30-20)14-7-8-19-16(22(14)27)9-10-25(3,4)31-19/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;;;;s2d5;d3s6;s3d7;d4s5;d6s7;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:0,1.0057,0;.868,1.5138,0;-3.4773,-2.012,0;;1.736,-.0012,0;-1.7312,-2.0106,0;-2.5941,-3.517,0;1.7374,1.0057,0;-2.6046,-1.5095,0;-3.4671,-3.0177,0;.868,-.4978,0;-1.731,-3.0106,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.7388,-.0002,0;-.8653,-.5013,0;-.8652,-1.5075,0;-2.5829,-5.517,0;-1.7141,-6.0121,0;3.4774,1.0034,0;-1.7086,-7.0121,0;-.8509,-5.5073,0;4.0803,2.6463,0;5.2002,.6961,0;-2.5885,-4.517,0;.0015,-2.0063,0;-2.6123,-.5054,0;2.6052,1.5109,0;-4.3295,-3.5239,0;.8675,-1.4978,0;-.8632,-3.5075,0;-.4338,1.2544,0;.8678,2.0138,0;-3.9114,-1.7639,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.7397,.4998,0;-3.0145,-5.7694,0;-2.2086,-7.0149,0;-1.2086,-7.0093,0;-1.7058,-7.5121,0;-.5985,-5.9389,0;-1.1033,-5.0757,0;-.4193,-5.2549,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-3.0885,-4.5198,0;-2.0885,-4.5142,0;-4.326,-4.0239,0;1.3004,-1.748,0;-.4311,-3.2559,0;
Duplicates	ChEBI178569
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178569.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178569.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178569.sdf