CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2303 (535)

Formula C₂₀H₁₈O₅

MW 338.36

InChIKey VEXSVXVQCSMKRX-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 2.72

logP 4.0404

PSA 90.9

MR 97.592

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.35069

PM7_Total_Energy_ev -4174.73709

PM7_Electronic_Energy_ev -32698.14878

PM7_Dipole_Debye 2.42731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 325.5

PM7_COSMO_Volue_cubic_ang 392.37

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -5.0445

PM7_Electronigativity_ev 5.0445

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 3.1497685666542887

OPENEYE_Name 8-(1,1-dimethylallyl)-3,5,7-trihydroxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2c(c(=O)c3c(o2)c(c(cc3O)O)C(C=C)(C)C)O

Canonical_SMILES C=CC(c1c(O)cc(c2c1oc(c1ccccc1)c(c2=O)O)O)(C)C

InChI 1/C20H18O5/c1-4-20(2,3)15-13(22)10-12(21)14-16(23)17(24)18(25-19(14)15)11-8-6-5-7-9-11/h4-10,21-22,24H,1H2,2-3H3

InChI_3D 1S/C20H18O5/c1-4-20(2,3)15-13(22)10-12(21)14-16(23)17(24)18(25-19(14)15)11-8-6-5-7-9-11/h4-10,21-22,24H,1H2,2-3H3

AuxInfo 1/0/N:16,18,19,17,1,2,3,4,5,6,7,11,12,8,9,14,15,13,10,20,23,24,21,25,22/E:(2,3)(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;s7;s8;d13s14;;d16;;;s9s17s18s19;d14;s10s13;s11;s12;s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s18;s18;s19;s19;s19;s23;s24;s25;/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;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7329,4.7641,0;.867,4.2638,0;-.1326,3.2634,0;1.8674,3.2642,0;.8674,3.2638,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;2.166,4.5143,0;1.7327,5.2641,0;.4339,4.5136,0;-.1324,2.7634,0;-.1328,3.7634,0;-.6326,3.2633,0;1.8672,3.7642,0;1.8676,2.7642,0;2.3674,3.2643,0;1.3004,-1.748,0;-1.2998,1.2518,0;4.3394,-1.0059,0;

Duplicates ChEBI2303

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2303.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2303.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2303.sdf

Formula	C₂₀H₁₈O₅
MW	338.36
InChIKey	VEXSVXVQCSMKRX-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	2.72
logP	4.0404
PSA	90.9
MR	97.592
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.35069
PM7_Total_Energy_ev	-4174.73709
PM7_Electronic_Energy_ev	-32698.14878
PM7_Dipole_Debye	2.42731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	325.5
PM7_COSMO_Volue_cubic_ang	392.37
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-5.0445
PM7_Electronigativity_ev	5.0445
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	3.1497685666542887
OPENEYE_Name	8-(1,1-dimethylallyl)-3,5,7-trihydroxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3c(o2)c(c(cc3O)O)C(C=C)(C)C)O
Canonical_SMILES	C=CC(c1c(O)cc(c2c1oc(c1ccccc1)c(c2=O)O)O)(C)C
InChI	1/C20H18O5/c1-4-20(2,3)15-13(22)10-12(21)14-16(23)17(24)18(25-19(14)15)11-8-6-5-7-9-11/h4-10,21-22,24H,1H2,2-3H3
InChI_3D	1S/C20H18O5/c1-4-20(2,3)15-13(22)10-12(21)14-16(23)17(24)18(25-19(14)15)11-8-6-5-7-9-11/h4-10,21-22,24H,1H2,2-3H3
AuxInfo	1/0/N:16,18,19,17,1,2,3,4,5,6,7,11,12,8,9,14,15,13,10,20,23,24,21,25,22/E:(2,3)(6,7)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;s7;s8;d13s14;;d16;;;s9s17s18s19;d14;s10s13;s11;s12;s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s18;s18;s19;s19;s19;s23;s24;s25;/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;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7329,4.7641,0;.867,4.2638,0;-.1326,3.2634,0;1.8674,3.2642,0;.8674,3.2638,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;2.166,4.5143,0;1.7327,5.2641,0;.4339,4.5136,0;-.1324,2.7634,0;-.1328,3.7634,0;-.6326,3.2633,0;1.8672,3.7642,0;1.8676,2.7642,0;2.3674,3.2643,0;1.3004,-1.748,0;-1.2998,1.2518,0;4.3394,-1.0059,0;
Duplicates	ChEBI2303
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2303.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2303.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2303.sdf