CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186066 (100627)

Formula C₁₈H₂₀O₆

MW 332.35

InChIKey QCFSYZYQJLPYCO-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 3

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.2404

PSA 77.38

MR 86.8796

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.19347

PM7_Total_Energy_ev -4251.32301

PM7_Electronic_Energy_ev -32153.29167

PM7_Dipole_Debye 1.43929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -0.043

PM7_COSMO_Area_square_ang 332.4

PM7_COSMO_Volue_cubic_ang 387.24

PM7_Electron_Affinity_ev 0.043

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 8.568

PM7_Global_Hardness_ev 4.284

PM7_Global_Softness_ev 0.2334267040149393

PM7_Chemical_Potential_ev -4.327

PM7_Electronigativity_ev 4.327

PM7_Back_Donation_Energy_ev -1.071

PM7_Electrophilicity_ev 2.185215802987862

OPENEYE_Name (2~{R},3~{S},4~{S})-2-(3,4-dimethoxyphenyl)-7-methoxy-chromane-3,4-diol

SMILES c1cc(c(cc1C2C(C(c3ccc(cc3O2)OC)O)O)OC)OC

Canonical_SMILES COc1ccc2c(c1)O[C@@H]([C@H]([C@H]2O)O)c1ccc(c(c1)OC)OC

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

InChI_3D 1S/C18H20O6/c1-21-11-5-6-12-14(9-11)24-18(17(20)16(12)19)10-4-7-13(22-2)15(8-10)23-3/h4-9,16-20H,1-3H3/t16-,17-,18+/m0/s1

AuxInfo 1/0/N:16,17,18,1,4,2,3,5,6,7,10,8,11,9,12,14,15,13,20,21,22,23,24,19/rA:44cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;s7;s8;s13s14;;;;s9s13;s14;s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:3.1823,2.7109,0;.868,-.4978,0;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;0,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8705,2.5031,0;5.8378,4.9401,0;6.7895,2.4632,0;2.6052,1.5109,0;3.7232,-1.8474,0;5.2002,.2965,0;-.8675,1.5031,0;4.8533,4.7648,0;6.1476,3.23,0;2.6898,2.6247,0;.8677,-.9978,0;3.2013,4.0341,0;-.4327,-.2506,0;5.1319,1.7311,0;.8678,2.0138,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;5.9255,4.4479,0;6.3301,5.0278,0;5.7501,5.4324,0;6.406,2.1422,0;7.1729,2.7841,0;7.1104,2.0797,0;3.5507,-2.3167,0;5.5207,-.0873,0;

Duplicates ChEBI186066

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186066.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186066.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186066.sdf

Formula	C₁₈H₂₀O₆
MW	332.35
InChIKey	QCFSYZYQJLPYCO-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	3
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.2404
PSA	77.38
MR	86.8796
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.19347
PM7_Total_Energy_ev	-4251.32301
PM7_Electronic_Energy_ev	-32153.29167
PM7_Dipole_Debye	1.43929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-0.043
PM7_COSMO_Area_square_ang	332.4
PM7_COSMO_Volue_cubic_ang	387.24
PM7_Electron_Affinity_ev	0.043
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	8.568
PM7_Global_Hardness_ev	4.284
PM7_Global_Softness_ev	0.2334267040149393
PM7_Chemical_Potential_ev	-4.327
PM7_Electronigativity_ev	4.327
PM7_Back_Donation_Energy_ev	-1.071
PM7_Electrophilicity_ev	2.185215802987862
OPENEYE_Name	(2~{R},3~{S},4~{S})-2-(3,4-dimethoxyphenyl)-7-methoxy-chromane-3,4-diol
SMILES	c1cc(c(cc1C2C(C(c3ccc(cc3O2)OC)O)O)OC)OC
Canonical_SMILES	COc1ccc2c(c1)O[C@@H]([C@H]([C@H]2O)O)c1ccc(c(c1)OC)OC
InChI	1/C18H20O6/c1-21-11-5-6-12-14(9-11)24-18(17(20)16(12)19)10-4-7-13(22-2)15(8-10)23-3/h4-9,16-20H,1-3H3
InChI_3D	1S/C18H20O6/c1-21-11-5-6-12-14(9-11)24-18(17(20)16(12)19)10-4-7-13(22-2)15(8-10)23-3/h4-9,16-20H,1-3H3/t16-,17-,18+/m0/s1
AuxInfo	1/0/N:16,17,18,1,4,2,3,5,6,7,10,8,11,9,12,14,15,13,20,21,22,23,24,19/rA:44cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;s7;s8;s13s14;;;;s9s13;s14;s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;/rC:3.1823,2.7109,0;.868,-.4978,0;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;0,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8705,2.5031,0;5.8378,4.9401,0;6.7895,2.4632,0;2.6052,1.5109,0;3.7232,-1.8474,0;5.2002,.2965,0;-.8675,1.5031,0;4.8533,4.7648,0;6.1476,3.23,0;2.6898,2.6247,0;.8677,-.9978,0;3.2013,4.0341,0;-.4327,-.2506,0;5.1319,1.7311,0;.8678,2.0138,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;5.9255,4.4479,0;6.3301,5.0278,0;5.7501,5.4324,0;6.406,2.1422,0;7.1729,2.7841,0;7.1104,2.0797,0;3.5507,-2.3167,0;5.5207,-.0873,0;
Duplicates	ChEBI186066
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186066.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186066.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186066.sdf