CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187184 (101626)

Formula C₂₄H₂₆O₈

MW 442.46

InChIKey WJFJLAXLXSENEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 4.545

PSA 96.59

MR 121.157

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.96979

PM7_Total_Energy_ev -5657.99049

PM7_Electronic_Energy_ev -48274.61607

PM7_Dipole_Debye 4.87701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 455.28

PM7_COSMO_Volue_cubic_ang 520.58

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 2.681124968474149

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3OC)OCC=C(C)C)OC)OC)OC)O

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

InChI 1/C24H26O8/c1-13(2)9-10-31-18-12-17(28-4)19-20(26)24(30-6)21(32-23(19)22(18)29-5)14-7-8-15(25)16(11-14)27-3/h7-9,11-12,25H,10H2,1-6H3

InChI_3D 1S/C24H26O8/c1-13(2)9-10-31-18-12-17(28-4)19-20(26)24(30-6)21(32-23(19)22(18)29-5)14-7-8-15(25)16(11-14)27-3/h7-9,11-12,25H,10H2,1-6H3

AuxInfo 1/0/N:18,19,20,21,22,23,1,2,16,24,3,4,17,5,8,9,10,11,6,14,13,12,7,15,27,25,28,29,30,32,31,26/E:(1,2)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;s5;s6;d13s14;;d16;s17;s17;;;;;s16;d14;s7s13;s8;s9s20;s10s21;s12s22;s11s24;s15s23;s1;s2;s3;s4;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;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;.0012,-1.9973,0;.0014,3.0135,0;4.3381,-1.5059,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;.8676,2.5138,0;-.8675,1.5031,0;4.3408,-.5059,0;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;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;-1.4807,.5682,0;-1.9833,1.4328,0;6.9475,3.5016,0;

Duplicates ChEBI187184

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187184.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187184.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187184.sdf

Formula	C₂₄H₂₆O₈
MW	442.46
InChIKey	WJFJLAXLXSENEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	4.545
PSA	96.59
MR	121.157
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.96979
PM7_Total_Energy_ev	-5657.99049
PM7_Electronic_Energy_ev	-48274.61607
PM7_Dipole_Debye	4.87701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	455.28
PM7_COSMO_Volue_cubic_ang	520.58
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	2.681124968474149
OPENEYE_Name	2-(4-hydroxy-3-methoxy-phenyl)-3,5,8-trimethoxy-7-(3-methylbut-2-enoxy)chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3OC)OCC=C(C)C)OC)OC)OC)O
Canonical_SMILES	COc1c(OCC=C(C)C)cc(c2c1oc(c1ccc(c(c1)OC)O)c(c2=O)OC)OC
InChI	1/C24H26O8/c1-13(2)9-10-31-18-12-17(28-4)19-20(26)24(30-6)21(32-23(19)22(18)29-5)14-7-8-15(25)16(11-14)27-3/h7-9,11-12,25H,10H2,1-6H3
InChI_3D	1S/C24H26O8/c1-13(2)9-10-31-18-12-17(28-4)19-20(26)24(30-6)21(32-23(19)22(18)29-5)14-7-8-15(25)16(11-14)27-3/h7-9,11-12,25H,10H2,1-6H3
AuxInfo	1/0/N:18,19,20,21,22,23,1,2,16,24,3,4,17,5,8,9,10,11,6,14,13,12,7,15,27,25,28,29,30,32,31,26/E:(1,2)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;s5;s6;d13s14;;d16;s17;s17;;;;;s16;d14;s7s13;s8;s9s20;s10s21;s12s22;s11s24;s15s23;s1;s2;s3;s4;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;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;.0012,-1.9973,0;.0014,3.0135,0;4.3381,-1.5059,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;.8676,2.5138,0;-.8675,1.5031,0;4.3408,-.5059,0;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;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;-1.4807,.5682,0;-1.9833,1.4328,0;6.9475,3.5016,0;
Duplicates	ChEBI187184
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187184.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187184.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187184.sdf