CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28620 (8309)

Formula C₂₀H₁₈O₆

MW 354.36

InChIKey KCUZCRLRQVRBBV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 3.7911

PSA 111.13

MR 99.732

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.30613

PM7_Total_Energy_ev -4471.01487

PM7_Electronic_Energy_ev -33383.62021

PM7_Dipole_Debye 3.48838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev -1.056

PM7_COSMO_Area_square_ang 355.62

PM7_COSMO_Volue_cubic_ang 398.25

PM7_Electron_Affinity_ev 1.056

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 3.185162895927602

OPENEYE_Name 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-chromen-4-one

SMILES c1cc(c(c(c1c2coc3cc(cc(c3c2=O)O)O)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)cc(c2)O)C

InChI 1/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3

InChI_3D 1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3

AuxInfo 1/0/N:18,19,16,20,1,2,4,3,13,17,10,5,7,14,9,11,8,6,12,15,24,23,25,26,21,22/E:(1,2)/rA:44nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s2d7;s3d4;s4d6;d5s7;;s5d13;s6s14;;d16;s17;s17;s7s16;d15;s8s13;s9;s10;s11;s12;s1;s2;s3;s4;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;s26;/rC:4.3351,-1.5111,0;5.1998,-2.0135,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;6.0758,-.5157,0;1.7374,1.0057,0;6.0701,-1.5209,0;0,1.0057,0;.868,-.4978,0;5.2111,-.0031,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.8163,.4694,0;7.8249,1.4694,0;8.6952,1.962,0;6.9632,1.9768,0;6.946,-.0231,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9326,-2.027,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2168,.9969,0;3.9011,-1.7593,0;5.197,-2.5135,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;8.2472,.2157,0;8.9415,1.5268,0;8.4489,2.3971,0;9.1303,2.2082,0;7.2169,2.4077,0;6.7095,1.546,0;6.5323,2.2305,0;7.1923,-.4583,0;6.6998,.412,0;7.3673,-1.78,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.6512,1.2444,0;

Duplicates ChEBI28620

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28620.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28620.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28620.sdf

Formula	C₂₀H₁₈O₆
MW	354.36
InChIKey	KCUZCRLRQVRBBV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	3.7911
PSA	111.13
MR	99.732
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.30613
PM7_Total_Energy_ev	-4471.01487
PM7_Electronic_Energy_ev	-33383.62021
PM7_Dipole_Debye	3.48838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	-1.056
PM7_COSMO_Area_square_ang	355.62
PM7_COSMO_Volue_cubic_ang	398.25
PM7_Electron_Affinity_ev	1.056
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	3.185162895927602
OPENEYE_Name	3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-chromen-4-one
SMILES	c1cc(c(c(c1c2coc3cc(cc(c3c2=O)O)O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)cc(c2)O)C
InChI	1/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3
InChI_3D	1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3
AuxInfo	1/0/N:18,19,16,20,1,2,4,3,13,17,10,5,7,14,9,11,8,6,12,15,24,23,25,26,21,22/E:(1,2)/rA:44nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s2d7;s3d4;s4d6;d5s7;;s5d13;s6s14;;d16;s17;s17;s7s16;d15;s8s13;s9;s10;s11;s12;s1;s2;s3;s4;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;s26;/rC:4.3351,-1.5111,0;5.1998,-2.0135,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;6.0758,-.5157,0;1.7374,1.0057,0;6.0701,-1.5209,0;0,1.0057,0;.868,-.4978,0;5.2111,-.0031,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.8163,.4694,0;7.8249,1.4694,0;8.6952,1.962,0;6.9632,1.9768,0;6.946,-.0231,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9326,-2.027,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2168,.9969,0;3.9011,-1.7593,0;5.197,-2.5135,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;8.2472,.2157,0;8.9415,1.5268,0;8.4489,2.3971,0;9.1303,2.2082,0;7.2169,2.4077,0;6.7095,1.546,0;6.5323,2.2305,0;7.1923,-.4583,0;6.6998,.412,0;7.3673,-1.78,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.6512,1.2444,0;
Duplicates	ChEBI28620
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28620.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28620.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28620.sdf