CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186007 (100583)

Formula C₁₈H₂₀O₆

MW 332.35

InChIKey IJCWCJRLHJAVFD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 2.4551

PSA 77.38

MR 87.7408

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.84576

PM7_Total_Energy_ev -4251.24905

PM7_Electronic_Energy_ev -31431.91714

PM7_Dipole_Debye 5.74299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.524

PM7_LUMO_Energy_ev 0.14

PM7_COSMO_Area_square_ang 347.94

PM7_COSMO_Volue_cubic_ang 382.5

PM7_Electron_Affinity_ev -0.14

PM7_Ionization_Energy_ev 8.524

PM7_Energy_Gap_ev 8.664

PM7_Global_Hardness_ev 4.332

PM7_Global_Softness_ev 0.23084025854108955

PM7_Chemical_Potential_ev -4.192

PM7_Electronigativity_ev 4.192

PM7_Back_Donation_Energy_ev -1.083

PM7_Electrophilicity_ev 2.0282622345337025

OPENEYE_Name (2~{R},3~{R})-2-(4-hydroxy-3-methoxy-phenyl)-5,7-dimethoxy-chroman-3-ol

SMILES c1cc(c(cc1C2C(Cc3c(cc(cc3OC)OC)O2)O)OC)O

Canonical_SMILES COc1cc2O[C@@H]([C@@H](Cc2c(c1)OC)O)c1ccc(c(c1)OC)O

InChI 1/C18H20O6/c1-21-11-7-15(22-2)12-9-14(20)18(24-16(12)8-11)10-4-5-13(19)17(6-10)23-3/h4-8,14,18-20H,9H2,1-3H3

InChI_3D 1S/C18H20O6/c1-21-11-7-15(22-2)12-9-14(20)18(24-16(12)8-11)10-4-5-13(19)17(6-10)23-3/h4-8,14,18-20H,9H2,1-3H3/t14-,18-/m1/s1

AuxInfo 1/0/N:17,18,16,1,2,3,5,4,13,6,11,7,9,15,12,8,10,14,20,21,23,24,22,19/rA:44cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s6;s13s14;;;;s8s14;s9;s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;6.4908,4.1693,0;-1.732,1.0005,0;1.7329,-2.7483,0;2.6052,1.5109,0;4.8533,4.7648,0;5.2002,.2965,0;6.1476,3.23,0;-.8675,1.5031,0;.8671,-2.2478,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;6.0212,4.3408,0;6.9604,3.9977,0;6.6624,4.6389,0;-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;4.5313,5.1473,0;5.5207,-.0873,0;

Duplicates ChEBI186007;ChEBI193389

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186007.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186007.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186007.sdf

Formula	C₁₈H₂₀O₆
MW	332.35
InChIKey	IJCWCJRLHJAVFD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	2.4551
PSA	77.38
MR	87.7408
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.84576
PM7_Total_Energy_ev	-4251.24905
PM7_Electronic_Energy_ev	-31431.91714
PM7_Dipole_Debye	5.74299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.524
PM7_LUMO_Energy_ev	0.14
PM7_COSMO_Area_square_ang	347.94
PM7_COSMO_Volue_cubic_ang	382.5
PM7_Electron_Affinity_ev	-0.14
PM7_Ionization_Energy_ev	8.524
PM7_Energy_Gap_ev	8.664
PM7_Global_Hardness_ev	4.332
PM7_Global_Softness_ev	0.23084025854108955
PM7_Chemical_Potential_ev	-4.192
PM7_Electronigativity_ev	4.192
PM7_Back_Donation_Energy_ev	-1.083
PM7_Electrophilicity_ev	2.0282622345337025
OPENEYE_Name	(2~{R},3~{R})-2-(4-hydroxy-3-methoxy-phenyl)-5,7-dimethoxy-chroman-3-ol
SMILES	c1cc(c(cc1C2C(Cc3c(cc(cc3OC)OC)O2)O)OC)O
Canonical_SMILES	COc1cc2O[C@@H]([C@@H](Cc2c(c1)OC)O)c1ccc(c(c1)OC)O
InChI	1/C18H20O6/c1-21-11-7-15(22-2)12-9-14(20)18(24-16(12)8-11)10-4-5-13(19)17(6-10)23-3/h4-8,14,18-20H,9H2,1-3H3
InChI_3D	1S/C18H20O6/c1-21-11-7-15(22-2)12-9-14(20)18(24-16(12)8-11)10-4-5-13(19)17(6-10)23-3/h4-8,14,18-20H,9H2,1-3H3/t14-,18-/m1/s1
AuxInfo	1/0/N:17,18,16,1,2,3,5,4,13,6,11,7,9,15,12,8,10,14,20,21,23,24,22,19/rA:44cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s6;s13s14;;;;s8s14;s9;s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;6.4908,4.1693,0;-1.732,1.0005,0;1.7329,-2.7483,0;2.6052,1.5109,0;4.8533,4.7648,0;5.2002,.2965,0;6.1476,3.23,0;-.8675,1.5031,0;.8671,-2.2478,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;6.0212,4.3408,0;6.9604,3.9977,0;6.6624,4.6389,0;-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;4.5313,5.1473,0;5.5207,-.0873,0;
Duplicates	ChEBI186007;ChEBI193389
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186007.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186007.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186007.sdf