CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180154 (96073)

Formula C₁₆H₁₆O₄

MW 272.3

InChIKey GJBQOEWAEONRFS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 3.1727

PSA 58.92

MR 75.618

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.04788

PM7_Total_Energy_ev -3361.83417

PM7_Electronic_Energy_ev -22561.87785

PM7_Dipole_Debye 1.75375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -0.088

PM7_COSMO_Area_square_ang 295.32

PM7_COSMO_Volue_cubic_ang 315.94

PM7_Electron_Affinity_ev 0.088

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -4.402

PM7_Electronigativity_ev 4.402

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.2458975428836347

OPENEYE_Name (2~{S})-2-(4-hydroxy-3-methoxy-phenyl)chroman-7-ol

SMILES c1cc(c(cc1C2CCc3ccc(cc3O2)O)OC)O

Canonical_SMILES COc1cc(ccc1O)[C@@H]1CCc2c(O1)cc(cc2)O

InChI 1/C16H16O4/c1-19-16-8-11(3-6-13(16)18)14-7-4-10-2-5-12(17)9-15(10)20-14/h2-3,5-6,8-9,14,17-18H,4,7H2,1H3

InChI_3D 1S/C16H16O4/c1-19-16-8-11(3-6-13(16)18)14-7-4-10-2-5-12(17)9-15(10)20-14/h2-3,5-6,8-9,14,17-18H,4,7H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:16,2,1,13,4,3,14,5,6,8,7,10,11,15,9,12,18,19,20,17/rA:36cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;s8;s13;s7s14;;s9s15;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s18;s19;/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;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.7895,2.4632,0;2.6052,1.5109,0;-.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;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;6.406,2.1422,0;7.1729,2.7841,0;7.1104,2.0797,0;-1.2998,1.2518,0;4.5313,5.1473,0;

Duplicates ChEBI180154

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180154.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180154.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180154.sdf

Formula	C₁₆H₁₆O₄
MW	272.3
InChIKey	GJBQOEWAEONRFS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	3.1727
PSA	58.92
MR	75.618
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.04788
PM7_Total_Energy_ev	-3361.83417
PM7_Electronic_Energy_ev	-22561.87785
PM7_Dipole_Debye	1.75375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-0.088
PM7_COSMO_Area_square_ang	295.32
PM7_COSMO_Volue_cubic_ang	315.94
PM7_Electron_Affinity_ev	0.088
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-4.402
PM7_Electronigativity_ev	4.402
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.2458975428836347
OPENEYE_Name	(2~{S})-2-(4-hydroxy-3-methoxy-phenyl)chroman-7-ol
SMILES	c1cc(c(cc1C2CCc3ccc(cc3O2)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)[C@@H]1CCc2c(O1)cc(cc2)O
InChI	1/C16H16O4/c1-19-16-8-11(3-6-13(16)18)14-7-4-10-2-5-12(17)9-15(10)20-14/h2-3,5-6,8-9,14,17-18H,4,7H2,1H3
InChI_3D	1S/C16H16O4/c1-19-16-8-11(3-6-13(16)18)14-7-4-10-2-5-12(17)9-15(10)20-14/h2-3,5-6,8-9,14,17-18H,4,7H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:16,2,1,13,4,3,14,5,6,8,7,10,11,15,9,12,18,19,20,17/rA:36cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;s8;s13;s7s14;;s9s15;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s18;s19;/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;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.7895,2.4632,0;2.6052,1.5109,0;-.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;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;6.406,2.1422,0;7.1729,2.7841,0;7.1104,2.0797,0;-1.2998,1.2518,0;4.5313,5.1473,0;
Duplicates	ChEBI180154
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180154.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180154.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180154.sdf