CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185745 (100343)

Formula C₂₂H₂₀O₈

MW 412.4

InChIKey ODAKJIXAIBHVIC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.76

PSA 115.43

MR 110.396

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.95942

PM7_Total_Energy_ev -5332.34364

PM7_Electronic_Energy_ev -44448.1524

PM7_Dipole_Debye 6.78793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 396.25

PM7_COSMO_Volue_cubic_ang 464.4

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -4.9925

PM7_Electronigativity_ev 4.9925

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 3.096664958379923

OPENEYE_Name (5,7-dihydroxy-3,6-dimethoxy-4-oxo-2-phenyl-chromen-8-yl) (~{E})-2-methylbut-2-enoate

SMILES c1ccc(cc1)c2c(c(=O)c3c(o2)c(c(c(c3O)OC)O)OC(=O)C(=CC)C)OC

Canonical_SMILES C/C=C(/C(=O)Oc1c(O)c(OC)c(c2c1oc(c1ccccc1)c(c2=O)OC)O)C

InChI 1/C22H20O8/c1-5-11(2)22(26)30-21-16(25)19(27-3)14(23)13-15(24)20(28-4)17(29-18(13)21)12-9-7-6-8-10-12/h5-10,23,25H,1-4H3

InChI_3D 1S/C22H20O8/c1-5-11(2)22(26)30-21-16(25)19(27-3)14(23)13-15(24)20(28-4)17(29-18(13)21)12-9-7-6-8-10-12/h5-10,23,25H,1-4H3/b11-5+

AuxInfo 1/0/N:19,20,21,22,16,1,2,3,4,5,17,6,7,9,14,11,13,8,12,15,10,18,26,23,27,24,29,30,25,28/E:(7,8)(9,10)/rA:50nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;d10;d9s11;s6;s7;d13s14;;w16;s17;s16;s17;;;d14;d18;s8s13;s9;s11;s10s18;s12s21;s15s22;s1;s2;s3;s4;s5;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;/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;1.7374,1.0057,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8669,4.5138,0;.0011,4.0135,0;.0014,3.0135,0;1.7331,4.0141,0;-.8651,4.5132,0;-2.381,-.3784,0;4.3381,-1.5059,0;2.5998,-1.5032,0;-.8644,2.5132,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;-1.5143,-.8772,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8668,5.0138,0;1.4833,3.581,0;1.983,4.4472,0;2.1662,3.7643,0;-.6153,4.9463,0;-1.115,4.0801,0;-1.2982,4.763,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;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 ChEBI185745

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185745.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185745.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185745.sdf

Formula	C₂₂H₂₀O₈
MW	412.4
InChIKey	ODAKJIXAIBHVIC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.76
PSA	115.43
MR	110.396
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.95942
PM7_Total_Energy_ev	-5332.34364
PM7_Electronic_Energy_ev	-44448.1524
PM7_Dipole_Debye	6.78793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	396.25
PM7_COSMO_Volue_cubic_ang	464.4
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-4.9925
PM7_Electronigativity_ev	4.9925
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	3.096664958379923
OPENEYE_Name	(5,7-dihydroxy-3,6-dimethoxy-4-oxo-2-phenyl-chromen-8-yl) (~{E})-2-methylbut-2-enoate
SMILES	c1ccc(cc1)c2c(c(=O)c3c(o2)c(c(c(c3O)OC)O)OC(=O)C(=CC)C)OC
Canonical_SMILES	C/C=C(/C(=O)Oc1c(O)c(OC)c(c2c1oc(c1ccccc1)c(c2=O)OC)O)C
InChI	1/C22H20O8/c1-5-11(2)22(26)30-21-16(25)19(27-3)14(23)13-15(24)20(28-4)17(29-18(13)21)12-9-7-6-8-10-12/h5-10,23,25H,1-4H3
InChI_3D	1S/C22H20O8/c1-5-11(2)22(26)30-21-16(25)19(27-3)14(23)13-15(24)20(28-4)17(29-18(13)21)12-9-7-6-8-10-12/h5-10,23,25H,1-4H3/b11-5+
AuxInfo	1/0/N:19,20,21,22,16,1,2,3,4,5,17,6,7,9,14,11,13,8,12,15,10,18,26,23,27,24,29,30,25,28/E:(7,8)(9,10)/rA:50nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;d10;d9s11;s6;s7;d13s14;;w16;s17;s16;s17;;;d14;d18;s8s13;s9;s11;s10s18;s12s21;s15s22;s1;s2;s3;s4;s5;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;/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;1.7374,1.0057,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8669,4.5138,0;.0011,4.0135,0;.0014,3.0135,0;1.7331,4.0141,0;-.8651,4.5132,0;-2.381,-.3784,0;4.3381,-1.5059,0;2.5998,-1.5032,0;-.8644,2.5132,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;-1.5143,-.8772,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8668,5.0138,0;1.4833,3.581,0;1.983,4.4472,0;2.1662,3.7643,0;-.6153,4.9463,0;-1.115,4.0801,0;-1.2982,4.763,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;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	ChEBI185745
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185745.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185745.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185745.sdf