CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2161 (476)

Formula C₂₀H₁₈O₄

MW 322.36

InChIKey SIXNWJHCSFYZBN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 4.3799

PSA 70.67

MR 95.686

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.86779

PM7_Total_Energy_ev -3880.24551

PM7_Electronic_Energy_ev -28399.97799

PM7_Dipole_Debye 5.76356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 345.25

PM7_COSMO_Volue_cubic_ang 383.25

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 3.1676084191587046

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

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccccc1)C

InChI 1/C20H18O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10-11,21,23H,9H2,1-2H3

InChI_3D 1S/C20H18O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10-11,21,23H,9H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,4,5,16,20,6,13,17,7,9,11,15,14,10,8,12,23,21,24,22/E:(1,2)(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;s7d13;s8s13;;d16;s17;s17;s9s16;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;-3.4627,-1.005,0;-2.5988,.4962,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-1.7299,-1.5025,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2556,0;-2.0988,.497,0;-3.0988,.4955,0;-2.5995,.9962,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI2161

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2161.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2161.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2161.sdf

Formula	C₂₀H₁₈O₄
MW	322.36
InChIKey	SIXNWJHCSFYZBN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	4.3799
PSA	70.67
MR	95.686
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.86779
PM7_Total_Energy_ev	-3880.24551
PM7_Electronic_Energy_ev	-28399.97799
PM7_Dipole_Debye	5.76356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	345.25
PM7_COSMO_Volue_cubic_ang	383.25
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	3.1676084191587046
OPENEYE_Name	5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccccc1)C
InChI	1/C20H18O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10-11,21,23H,9H2,1-2H3
InChI_3D	1S/C20H18O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10-11,21,23H,9H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,4,5,16,20,6,13,17,7,9,11,15,14,10,8,12,23,21,24,22/E:(1,2)(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;s7d13;s8s13;;d16;s17;s17;s9s16;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;-3.4627,-1.005,0;-2.5988,.4962,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-1.7299,-1.5025,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2556,0;-2.0988,.497,0;-3.0988,.4955,0;-2.5995,.9962,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI2161
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2161.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2161.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2161.sdf