CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186383 (100920)

Formula C₂₅H₂₈O₈

MW 456.49

InChIKey FCJULDZGZAWBOI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 4.848

PSA 85.59

MR 125.626

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.42116

PM7_Total_Energy_ev -5807.6983

PM7_Electronic_Energy_ev -49893.34525

PM7_Dipole_Debye 5.01872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 467.54

PM7_COSMO_Volue_cubic_ang 542.6

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -5.0095

PM7_Electronigativity_ev 5.0095

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 3.0260569456167854

OPENEYE_Name 2-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]-5,6,7-trimethoxy-chromen-4-one

SMILES c1c(cc(c(c1OC)OCC=C(C)C)OC)c2cc(=O)c3c(o2)cc(c(c3OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OCC=C(C)C)OC)c1cc(=O)c2c(o1)cc(c(c2OC)OC)OC

InChI 1/C25H28O8/c1-14(2)8-9-32-23-19(27-3)10-15(11-20(23)28-4)17-12-16(26)22-18(33-17)13-21(29-5)24(30-6)25(22)31-7/h8,10-13H,9H2,1-7H3

InChI_3D 1S/C25H28O8/c1-14(2)8-9-32-23-19(27-3)10-15(11-20(23)28-4)17-12-16(26)22-18(33-17)13-21(29-5)24(30-6)25(22)31-7/h8,10-13H,9H2,1-7H3

AuxInfo 1/0/N:18,19,20,21,22,24,23,16,25,1,2,13,3,17,4,15,14,6,7,8,9,5,12,11,10,26,28,29,30,32,31,33,27/E:(1,2)(3,4)(10,11)(19,20)(27,28)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;s3;d5;d9s10;d7s8;;s4d13;s5s13;;d16;s17;s17;;;;;;s16;d15;s6s14;s7s20;s8s21;s9s22;s10s23;s11s24;s12s25;s1;s2;s3;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:4.9944,2.8749,0;5.8584,1.3703,0;.868,1.5138,0;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;5.8661,3.3755,0;6.7301,1.8709,0;0,1.0057,0;.868,-.4978,0;;6.7384,2.876,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;8.2606,5.7474,0;9.1278,6.2454,0;9.1302,7.2454,0;9.9927,5.7434,0;4.9992,4.8749,0;8.4621,1.8617,0;-1.732,1.0005,0;1.7329,-2.7483,0;-.8639,-1.5013,0;8.2583,4.7474,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.8655,4.3755,0;7.5935,1.3663,0;-.8675,1.5031,0;.8671,-2.2478,0;-.8653,-.5013,0;8.256,3.7475,0;4.5616,3.1253,0;5.8565,.8703,0;.8678,2.0138,0;3.9084,-.2548,0;7.8282,5.9985,0;8.6302,7.2466,0;9.6302,7.2443,0;9.1313,7.7454,0;10.2437,6.1758,0;9.7417,5.311,0;10.4251,5.4924,0;4.7494,4.4418,0;5.2489,5.3081,0;4.566,5.1247,0;8.2144,2.2961,0;8.7098,1.4274,0;8.8965,2.1094,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;8.7583,4.7463,0;7.7583,4.7486,0;

Duplicates ChEBI186383

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186383.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186383.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186383.sdf

Formula	C₂₅H₂₈O₈
MW	456.49
InChIKey	FCJULDZGZAWBOI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	4.848
PSA	85.59
MR	125.626
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.42116
PM7_Total_Energy_ev	-5807.6983
PM7_Electronic_Energy_ev	-49893.34525
PM7_Dipole_Debye	5.01872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	467.54
PM7_COSMO_Volue_cubic_ang	542.6
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-5.0095
PM7_Electronigativity_ev	5.0095
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	3.0260569456167854
OPENEYE_Name	2-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]-5,6,7-trimethoxy-chromen-4-one
SMILES	c1c(cc(c(c1OC)OCC=C(C)C)OC)c2cc(=O)c3c(o2)cc(c(c3OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OCC=C(C)C)OC)c1cc(=O)c2c(o1)cc(c(c2OC)OC)OC
InChI	1/C25H28O8/c1-14(2)8-9-32-23-19(27-3)10-15(11-20(23)28-4)17-12-16(26)22-18(33-17)13-21(29-5)24(30-6)25(22)31-7/h8,10-13H,9H2,1-7H3
InChI_3D	1S/C25H28O8/c1-14(2)8-9-32-23-19(27-3)10-15(11-20(23)28-4)17-12-16(26)22-18(33-17)13-21(29-5)24(30-6)25(22)31-7/h8,10-13H,9H2,1-7H3
AuxInfo	1/0/N:18,19,20,21,22,24,23,16,25,1,2,13,3,17,4,15,14,6,7,8,9,5,12,11,10,26,28,29,30,32,31,33,27/E:(1,2)(3,4)(10,11)(19,20)(27,28)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;s3;d5;d9s10;d7s8;;s4d13;s5s13;;d16;s17;s17;;;;;;s16;d15;s6s14;s7s20;s8s21;s9s22;s10s23;s11s24;s12s25;s1;s2;s3;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:4.9944,2.8749,0;5.8584,1.3703,0;.868,1.5138,0;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;5.8661,3.3755,0;6.7301,1.8709,0;0,1.0057,0;.868,-.4978,0;;6.7384,2.876,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;8.2606,5.7474,0;9.1278,6.2454,0;9.1302,7.2454,0;9.9927,5.7434,0;4.9992,4.8749,0;8.4621,1.8617,0;-1.732,1.0005,0;1.7329,-2.7483,0;-.8639,-1.5013,0;8.2583,4.7474,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.8655,4.3755,0;7.5935,1.3663,0;-.8675,1.5031,0;.8671,-2.2478,0;-.8653,-.5013,0;8.256,3.7475,0;4.5616,3.1253,0;5.8565,.8703,0;.8678,2.0138,0;3.9084,-.2548,0;7.8282,5.9985,0;8.6302,7.2466,0;9.6302,7.2443,0;9.1313,7.7454,0;10.2437,6.1758,0;9.7417,5.311,0;10.4251,5.4924,0;4.7494,4.4418,0;5.2489,5.3081,0;4.566,5.1247,0;8.2144,2.2961,0;8.7098,1.4274,0;8.8965,2.1094,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;8.7583,4.7463,0;7.7583,4.7486,0;
Duplicates	ChEBI186383
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186383.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186383.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186383.sdf