CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187282 (101716)

Formula C₂₀H₁₈O₅

MW 338.36

InChIKey PFQMUQWFRINBBG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 4.0855

PSA 90.9

MR 97.709

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.33382

PM7_Total_Energy_ev -4175.81128

PM7_Electronic_Energy_ev -30349.87711

PM7_Dipole_Debye 3.48729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 356

PM7_COSMO_Volue_cubic_ang 394.05

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -5.157

PM7_Electronigativity_ev 5.157

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 3.153266421626749

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O)C

InChI 1/C20H18O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-10,21-23H,4H2,1-2H3

InChI_3D 1S/C20H18O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-10,21-23H,4H2,1-2H3

AuxInfo 1/0/N:18,19,16,20,1,2,3,5,4,13,17,8,6,11,10,12,15,14,9,7,24,23,25,21,22/E:(1,2)/rA:43nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s3;d4s7;s2d8;s4d5;s5d7;;s6d13;s7s13;;d16;s17;s17;s8s16;d15;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;/rC:4.344,2.5014,0;5.2157,3.002,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;6.0797,1.4974,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.8065,.4883,0;7.8012,-.5117,0;8.6645,-1.0163,0;6.9325,-1.0071,0;6.9431,.9928,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;3.9112,2.7518,0;5.2154,3.502,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;8.2408,.736,0;8.9168,-.5846,0;8.4123,-1.448,0;9.0962,-1.2686,0;7.1802,-1.4415,0;6.6848,-.5728,0;6.4982,-1.2549,0;7.1954,1.4245,0;6.6908,.5611,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI187282

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187282.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187282.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187282.sdf

Formula	C₂₀H₁₈O₅
MW	338.36
InChIKey	PFQMUQWFRINBBG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	4.0855
PSA	90.9
MR	97.709
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.33382
PM7_Total_Energy_ev	-4175.81128
PM7_Electronic_Energy_ev	-30349.87711
PM7_Dipole_Debye	3.48729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	356
PM7_COSMO_Volue_cubic_ang	394.05
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-5.157
PM7_Electronigativity_ev	5.157
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	3.153266421626749
OPENEYE_Name	5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O)C
InChI	1/C20H18O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-10,21-23H,4H2,1-2H3
InChI_3D	1S/C20H18O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-10,21-23H,4H2,1-2H3
AuxInfo	1/0/N:18,19,16,20,1,2,3,5,4,13,17,8,6,11,10,12,15,14,9,7,24,23,25,21,22/E:(1,2)/rA:43nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s3;d4s7;s2d8;s4d5;s5d7;;s6d13;s7s13;;d16;s17;s17;s8s16;d15;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;/rC:4.344,2.5014,0;5.2157,3.002,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;6.0797,1.4974,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.8065,.4883,0;7.8012,-.5117,0;8.6645,-1.0163,0;6.9325,-1.0071,0;6.9431,.9928,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;3.9112,2.7518,0;5.2154,3.502,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;8.2408,.736,0;8.9168,-.5846,0;8.4123,-1.448,0;9.0962,-1.2686,0;7.1802,-1.4415,0;6.6848,-.5728,0;6.4982,-1.2549,0;7.1954,1.4245,0;6.6908,.5611,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI187282
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187282.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187282.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187282.sdf