CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186145_s0 (100701)

Formula C₂₂H₂₄O₆

MW 384.43

InChIKey IVDADZLYWFNWFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.9375

PSA 85.22

MR 106.135

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.39366

PM7_Total_Energy_ev -4796.99882

PM7_Electronic_Energy_ev -39397.18209

PM7_Dipole_Debye 5.84656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -0.427

PM7_COSMO_Area_square_ang 392.67

PM7_COSMO_Volue_cubic_ang 455.65

PM7_Electron_Affinity_ev 0.427

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 8.446

PM7_Global_Hardness_ev 4.223

PM7_Global_Softness_ev 0.23679848448969926

PM7_Chemical_Potential_ev -4.65

PM7_Electronigativity_ev 4.65

PM7_Back_Donation_Energy_ev -1.05575

PM7_Electrophilicity_ev 2.560087615439261

OPENEYE_Name (3~{R})-3-[5-(1,1-dimethylallyl)-4-hydroxy-2-methoxy-phenyl]-5-hydroxy-7-methoxy-chroman-4-one

SMILES c1c(c(cc(c1C(C=C)(C)C)O)OC)C2C(=O)c3c(cc(cc3O)OC)OC2

Canonical_SMILES COc1cc(O)c2c(c1)OC[C@H](C2=O)c1cc(c(cc1OC)O)C(C=C)(C)C

InChI 1/C22H24O6/c1-6-22(2,3)15-9-13(18(27-5)10-16(15)23)14-11-28-19-8-12(26-4)7-17(24)20(19)21(14)25/h6-10,14,23-24H,1,11H2,2-5H3

InChI_3D 1S/C22H24O6/c1-6-22(2,3)15-9-13(18(27-5)10-16(15)23)14-11-28-19-8-12(26-4)7-17(24)20(19)21(14)25/h6-10,14,23-24H,1,11H2,2-5H3/t14-/m0/s1

AuxInfo 1/0/N:14,18,19,20,21,15,3,2,1,4,16,9,6,17,7,12,10,11,8,5,13,22,26,25,23,27,28,24/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1;d2s5;s2d3;s3d5;d4s6;s4d7;s5;;d14;;s6s13s16;;;;;s7s15s18s19;d13;s8s16;s10;s12;s9s20;s11s21;s1;s2;s3;s4;s14;s14;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s25;s26;/rC:5.5416,1.2364,0;.868,1.5138,0;;6.8294,-.3005,0;1.736,-.0012,0;5.2002,.2965,0;6.5319,1.4088,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;5.8391,-.4729,0;7.1808,.6412,0;2.6026,-.5032,0;8.1992,3.463,0;7.2145,3.2887,0;3.4774,1.0034,0;3.4761,-.0036,0;5.9333,2.6901,0;7.8132,2.0074,0;-1.732,1.0005,0;6.1336,-2.1797,0;6.8732,2.3487,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;8.9049,.9413,0;-.8675,1.5031,0;5.4936,-1.4113,0;5.2205,1.6197,0;.8678,2.0138,0;-.4327,-.2506,0;7.1488,-.6852,0;8.3699,3.933,0;8.5209,3.0803,0;6.8929,3.6715,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;5.7626,2.2201,0;6.1039,3.16,0;5.4633,2.8607,0;7.9838,2.4774,0;7.6425,1.5374,0;8.2831,1.8367,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.5178,-1.8597,0;5.7494,-2.4997,0;6.4536,-2.5639,0;1.3004,-1.748,0;9.2254,.5575,0;

Duplicates ChEBI186145_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186145_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186145_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186145_s0.sdf

Formula	C₂₂H₂₄O₆
MW	384.43
InChIKey	IVDADZLYWFNWFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.9375
PSA	85.22
MR	106.135
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.39366
PM7_Total_Energy_ev	-4796.99882
PM7_Electronic_Energy_ev	-39397.18209
PM7_Dipole_Debye	5.84656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-0.427
PM7_COSMO_Area_square_ang	392.67
PM7_COSMO_Volue_cubic_ang	455.65
PM7_Electron_Affinity_ev	0.427
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	8.446
PM7_Global_Hardness_ev	4.223
PM7_Global_Softness_ev	0.23679848448969926
PM7_Chemical_Potential_ev	-4.65
PM7_Electronigativity_ev	4.65
PM7_Back_Donation_Energy_ev	-1.05575
PM7_Electrophilicity_ev	2.560087615439261
OPENEYE_Name	(3~{R})-3-[5-(1,1-dimethylallyl)-4-hydroxy-2-methoxy-phenyl]-5-hydroxy-7-methoxy-chroman-4-one
SMILES	c1c(c(cc(c1C(C=C)(C)C)O)OC)C2C(=O)c3c(cc(cc3O)OC)OC2
Canonical_SMILES	COc1cc(O)c2c(c1)OC[C@H](C2=O)c1cc(c(cc1OC)O)C(C=C)(C)C
InChI	1/C22H24O6/c1-6-22(2,3)15-9-13(18(27-5)10-16(15)23)14-11-28-19-8-12(26-4)7-17(24)20(19)21(14)25/h6-10,14,23-24H,1,11H2,2-5H3
InChI_3D	1S/C22H24O6/c1-6-22(2,3)15-9-13(18(27-5)10-16(15)23)14-11-28-19-8-12(26-4)7-17(24)20(19)21(14)25/h6-10,14,23-24H,1,11H2,2-5H3/t14-/m0/s1
AuxInfo	1/0/N:14,18,19,20,21,15,3,2,1,4,16,9,6,17,7,12,10,11,8,5,13,22,26,25,23,27,28,24/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1;d2s5;s2d3;s3d5;d4s6;s4d7;s5;;d14;;s6s13s16;;;;;s7s15s18s19;d13;s8s16;s10;s12;s9s20;s11s21;s1;s2;s3;s4;s14;s14;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s25;s26;/rC:5.5416,1.2364,0;.868,1.5138,0;;6.8294,-.3005,0;1.736,-.0012,0;5.2002,.2965,0;6.5319,1.4088,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;5.8391,-.4729,0;7.1808,.6412,0;2.6026,-.5032,0;8.1992,3.463,0;7.2145,3.2887,0;3.4774,1.0034,0;3.4761,-.0036,0;5.9333,2.6901,0;7.8132,2.0074,0;-1.732,1.0005,0;6.1336,-2.1797,0;6.8732,2.3487,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;8.9049,.9413,0;-.8675,1.5031,0;5.4936,-1.4113,0;5.2205,1.6197,0;.8678,2.0138,0;-.4327,-.2506,0;7.1488,-.6852,0;8.3699,3.933,0;8.5209,3.0803,0;6.8929,3.6715,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;5.7626,2.2201,0;6.1039,3.16,0;5.4633,2.8607,0;7.9838,2.4774,0;7.6425,1.5374,0;8.2831,1.8367,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.5178,-1.8597,0;5.7494,-2.4997,0;6.4536,-2.5639,0;1.3004,-1.748,0;9.2254,.5575,0;
Duplicates	ChEBI186145_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186145_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186145_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186145_s0.sdf