CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188059 (102425)

Formula C₂₃H₂₄O₈

MW 428.44

InChIKey RMKFNZBBMZBZHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 4.242

PSA 107.59

MR 116.688

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.3123

PM7_Total_Energy_ev -5508.89617

PM7_Electronic_Energy_ev -45063.14659

PM7_Dipole_Debye 4.75212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 443.73

PM7_COSMO_Volue_cubic_ang 489.36

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 7.94

PM7_Global_Hardness_ev 3.97

PM7_Global_Softness_ev 0.2518891687657431

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -0.9925

PM7_Electrophilicity_ev 2.9211405541561715

OPENEYE_Name 5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,6-dimethoxy-7-(3-methylbut-2-enoxy)chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)OCC=C(C)C)OC)OC)O

Canonical_SMILES COc1cc(ccc1O)c1oc2cc(OCC=C(C)C)c(c(c2c(=O)c1OC)O)OC

InChI 1/C23H24O8/c1-12(2)8-9-30-17-11-16-18(19(25)22(17)28-4)20(26)23(29-5)21(31-16)13-6-7-14(24)15(10-13)27-3/h6-8,10-11,24-25H,9H2,1-5H3

InChI_3D 1S/C23H24O8/c1-12(2)8-9-30-17-11-16-18(19(25)22(17)28-4)20(26)23(29-5)21(31-16)13-6-7-14(24)15(10-13)27-3/h6-8,10-11,24-25H,9H2,1-5H3

AuxInfo 1/0/N:18,19,20,21,22,1,2,16,23,3,4,17,5,8,9,7,10,6,11,14,13,12,15,26,27,24,28,29,31,30,25/E:(1,2)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;d16;s17;s17;;;;s16;d14;s7s13;s8;s11;s9s20;s12s21;s10s23;s15s22;s1;s2;s3;s4;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8735,3.5031,0;-1.741,4.0005,0;-2.6056,3.4979,0;-1.744,5.0005,0;7.8206,1.4931,0;-.8639,-1.5013,0;4.3381,-1.5059,0;-.8705,2.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;6.9541,.9939,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4413,3.7544,0;-2.3543,3.0656,0;-2.8569,3.9302,0;-3.0378,3.2466,0;-2.244,4.999,0;-1.244,5.002,0;-1.7455,5.5005,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-1.3705,2.5016,0;-.3705,2.5046,0;6.9475,3.5016,0;1.3004,-1.748,0;

Duplicates ChEBI188059

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188059.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188059.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188059.sdf

Formula	C₂₃H₂₄O₈
MW	428.44
InChIKey	RMKFNZBBMZBZHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	4.242
PSA	107.59
MR	116.688
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.3123
PM7_Total_Energy_ev	-5508.89617
PM7_Electronic_Energy_ev	-45063.14659
PM7_Dipole_Debye	4.75212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	443.73
PM7_COSMO_Volue_cubic_ang	489.36
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	7.94
PM7_Global_Hardness_ev	3.97
PM7_Global_Softness_ev	0.2518891687657431
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-0.9925
PM7_Electrophilicity_ev	2.9211405541561715
OPENEYE_Name	5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,6-dimethoxy-7-(3-methylbut-2-enoxy)chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)OCC=C(C)C)OC)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1oc2cc(OCC=C(C)C)c(c(c2c(=O)c1OC)O)OC
InChI	1/C23H24O8/c1-12(2)8-9-30-17-11-16-18(19(25)22(17)28-4)20(26)23(29-5)21(31-16)13-6-7-14(24)15(10-13)27-3/h6-8,10-11,24-25H,9H2,1-5H3
InChI_3D	1S/C23H24O8/c1-12(2)8-9-30-17-11-16-18(19(25)22(17)28-4)20(26)23(29-5)21(31-16)13-6-7-14(24)15(10-13)27-3/h6-8,10-11,24-25H,9H2,1-5H3
AuxInfo	1/0/N:18,19,20,21,22,1,2,16,23,3,4,17,5,8,9,7,10,6,11,14,13,12,15,26,27,24,28,29,31,30,25/E:(1,2)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;d16;s17;s17;;;;s16;d14;s7s13;s8;s11;s9s20;s12s21;s10s23;s15s22;s1;s2;s3;s4;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8735,3.5031,0;-1.741,4.0005,0;-2.6056,3.4979,0;-1.744,5.0005,0;7.8206,1.4931,0;-.8639,-1.5013,0;4.3381,-1.5059,0;-.8705,2.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;6.9541,.9939,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4413,3.7544,0;-2.3543,3.0656,0;-2.8569,3.9302,0;-3.0378,3.2466,0;-2.244,4.999,0;-1.244,5.002,0;-1.7455,5.5005,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-1.3705,2.5016,0;-.3705,2.5046,0;6.9475,3.5016,0;1.3004,-1.748,0;
Duplicates	ChEBI188059
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188059.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188059.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188059.sdf