CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179274 (95287)

Formula C₂₂H₂₂O₈

MW 414.41

InChIKey PCGBPGFXCMADGM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 3.939

PSA 118.59

MR 112.219

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.04101

PM7_Total_Energy_ev -5359.51514

PM7_Electronic_Energy_ev -42815.24495

PM7_Dipole_Debye 4.55781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 419.63

PM7_COSMO_Volue_cubic_ang 473.81

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 7.705

PM7_Global_Hardness_ev 3.8525

PM7_Global_Softness_ev 0.25957170668397145

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -0.963125

PM7_Electrophilicity_ev 3.028388092147956

OPENEYE_Name 3,5-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-8-methoxy-7-(3-methylbut-2-enoxy)chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)OCC=C(C)C)OC)O)OC)O

Canonical_SMILES COc1c(OCC=C(C)C)cc(c2c1oc(c1ccc(c(c1)OC)O)c(c2=O)O)O

InChI 1/C22H22O8/c1-11(2)7-8-29-16-10-14(24)17-18(25)19(26)20(30-22(17)21(16)28-4)12-5-6-13(23)15(9-12)27-3/h5-7,9-10,23-24,26H,8H2,1-4H3

InChI_3D 1S/C22H22O8/c1-11(2)7-8-29-16-10-14(24)17-18(25)19(26)20(30-22(17)21(16)28-4)12-5-6-13(23)15(9-12)27-3/h5-7,9-10,23-24,26H,8H2,1-4H3

AuxInfo 1/0/N:18,19,20,21,1,2,16,22,3,4,17,5,8,10,9,11,6,14,15,13,12,7,25,26,23,27,28,29,30,24/E:(1,2)/rA:52nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;s5;s6;d13s14;;d16;s17;s17;;;s16;d14;s7s13;s8;s10;s15;s9s20;s12s21;s11s22;s1;s2;s3;s4;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s27;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5966,.4979,0;-3.4641,.9953,0;-4.3286,.4927,0;-3.4671,1.9953,0;7.8206,1.4931,0;.0014,3.0135,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;4.3408,-.5059,0;6.9541,.9939,0;.8676,2.5138,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;-2.5951,-.0021,0;-4.0773,.0605,0;-4.5799,.925,0;-4.7609,.2414,0;-3.9671,1.9938,0;-2.9671,1.9968,0;-3.4686,2.4953,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;-1.4807,.5682,0;-1.9833,1.4328,0;6.9475,3.5016,0;1.3004,-1.748,0;4.3394,-1.0059,0;

Duplicates ChEBI179274

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179274.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179274.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179274.sdf

Formula	C₂₂H₂₂O₈
MW	414.41
InChIKey	PCGBPGFXCMADGM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	3.939
PSA	118.59
MR	112.219
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.04101
PM7_Total_Energy_ev	-5359.51514
PM7_Electronic_Energy_ev	-42815.24495
PM7_Dipole_Debye	4.55781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	419.63
PM7_COSMO_Volue_cubic_ang	473.81
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	7.705
PM7_Global_Hardness_ev	3.8525
PM7_Global_Softness_ev	0.25957170668397145
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-0.963125
PM7_Electrophilicity_ev	3.028388092147956
OPENEYE_Name	3,5-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-8-methoxy-7-(3-methylbut-2-enoxy)chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)OCC=C(C)C)OC)O)OC)O
Canonical_SMILES	COc1c(OCC=C(C)C)cc(c2c1oc(c1ccc(c(c1)OC)O)c(c2=O)O)O
InChI	1/C22H22O8/c1-11(2)7-8-29-16-10-14(24)17-18(25)19(26)20(30-22(17)21(16)28-4)12-5-6-13(23)15(9-12)27-3/h5-7,9-10,23-24,26H,8H2,1-4H3
InChI_3D	1S/C22H22O8/c1-11(2)7-8-29-16-10-14(24)17-18(25)19(26)20(30-22(17)21(16)28-4)12-5-6-13(23)15(9-12)27-3/h5-7,9-10,23-24,26H,8H2,1-4H3
AuxInfo	1/0/N:18,19,20,21,1,2,16,22,3,4,17,5,8,10,9,11,6,14,15,13,12,7,25,26,23,27,28,29,30,24/E:(1,2)/rA:52nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;s5;s6;d13s14;;d16;s17;s17;;;s16;d14;s7s13;s8;s10;s15;s9s20;s12s21;s11s22;s1;s2;s3;s4;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s27;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5966,.4979,0;-3.4641,.9953,0;-4.3286,.4927,0;-3.4671,1.9953,0;7.8206,1.4931,0;.0014,3.0135,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;4.3408,-.5059,0;6.9541,.9939,0;.8676,2.5138,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;-2.5951,-.0021,0;-4.0773,.0605,0;-4.5799,.925,0;-4.7609,.2414,0;-3.9671,1.9938,0;-2.9671,1.9968,0;-3.4686,2.4953,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;-1.4807,.5682,0;-1.9833,1.4328,0;6.9475,3.5016,0;1.3004,-1.748,0;4.3394,-1.0059,0;
Duplicates	ChEBI179274
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179274.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179274.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179274.sdf