CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2302 (534)

Formula C₂₁H₂₀O₅

MW 352.39

InChIKey AFLRJCXCYQMRGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 4.3434

PSA 79.9

MR 102.061

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.97335

PM7_Total_Energy_ev -4324.15096

PM7_Electronic_Energy_ev -35150.46209

PM7_Dipole_Debye 2.78459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 343.11

PM7_COSMO_Volue_cubic_ang 415.19

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 2.979664512195122

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

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

Canonical_SMILES COc1c(oc2c(c1=O)c(O)cc(c2C(C=C)(C)C)O)c1ccccc1

InChI 1/C21H20O5/c1-5-21(2,3)16-14(23)11-13(22)15-17(24)20(25-4)18(26-19(15)16)12-9-7-6-8-10-12/h5-11,22-23H,1H2,2-4H3

InChI_3D 1S/C21H20O5/c1-5-21(2,3)16-14(23)11-13(22)15-17(24)20(25-4)18(26-19(15)16)12-9-7-6-8-10-12/h5-11,22-23H,1H2,2-4H3

AuxInfo 1/0/N:16,18,19,20,17,1,2,3,4,5,6,7,11,12,8,9,14,13,10,15,21,24,25,22,26,23/E:(2,3)(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;s7;s8;d13s14;;d16;;;;s9s17s18s19;d14;s10s13;s11;s12;s15s20;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;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;4.3381,-1.5059,0;.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;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI2302

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2302.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2302.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2302.sdf

Formula	C₂₁H₂₀O₅
MW	352.39
InChIKey	AFLRJCXCYQMRGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	4.3434
PSA	79.9
MR	102.061
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.97335
PM7_Total_Energy_ev	-4324.15096
PM7_Electronic_Energy_ev	-35150.46209
PM7_Dipole_Debye	2.78459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	343.11
PM7_COSMO_Volue_cubic_ang	415.19
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	2.979664512195122
OPENEYE_Name	8-(1,1-dimethylallyl)-5,7-dihydroxy-3-methoxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3c(o2)c(c(cc3O)O)C(C=C)(C)C)OC
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)cc(c2C(C=C)(C)C)O)c1ccccc1
InChI	1/C21H20O5/c1-5-21(2,3)16-14(23)11-13(22)15-17(24)20(25-4)18(26-19(15)16)12-9-7-6-8-10-12/h5-11,22-23H,1H2,2-4H3
InChI_3D	1S/C21H20O5/c1-5-21(2,3)16-14(23)11-13(22)15-17(24)20(25-4)18(26-19(15)16)12-9-7-6-8-10-12/h5-11,22-23H,1H2,2-4H3
AuxInfo	1/0/N:16,18,19,20,17,1,2,3,4,5,6,7,11,12,8,9,14,13,10,15,21,24,25,22,26,23/E:(2,3)(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;s7;s8;d13s14;;d16;;;;s9s17s18s19;d14;s10s13;s11;s12;s15s20;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;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;4.3381,-1.5059,0;.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;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI2302
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2302.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2302.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2302.sdf