CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186168 (100719)

Formula C₂₀H₂₀O₆

MW 356.37

InChIKey KJPLNWFZFTXFPY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.5592

PSA 107.22

MR 96.4211

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.51656

PM7_Total_Energy_ev -4497.84245

PM7_Electronic_Energy_ev -32985.17785

PM7_Dipole_Debye 2.29315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 368.66

PM7_COSMO_Volue_cubic_ang 413.01

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -5.2005

PM7_Electronigativity_ev 5.2005

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 3.250234376877779

OPENEYE_Name (~{E})-1-[(2~{S},3~{S})-3,4-dihydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrobenzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

SMILES c1cc2c(c(c1C(=O)C=Cc3ccc(cc3)O)O)C(C(O2)C(C)(C)O)O

Canonical_SMILES Oc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1O)[C@H](O)[C@H](O2)C(O)(C)C

InChI 1/C20H20O6/c1-20(2,25)19-18(24)16-15(26-19)10-8-13(17(16)23)14(22)9-5-11-3-6-12(21)7-4-11/h3-10,18-19,21,23-25H,1-2H3

InChI_3D 1S/C20H20O6/c1-20(2,25)19-18(24)16-15(26-19)10-8-13(17(16)23)14(22)9-5-11-3-6-12(21)7-4-11/h3-10,18-19,21,23-25H,1-2H3/b9-5+/t18-,19-/m0/s1

AuxInfo 1/0/N:18,19,2,3,13,5,6,1,14,4,7,11,8,15,10,9,12,16,17,20,23,21,24,25,26,22/E:(1,2)(3,4)(6,7)/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s2d3;s1;;s4d9;s5d6;d8s9;s7;w13;s8s14;s9;s16;;;s17s18s19;d15;s10s17;s11;s12;s16;s20;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s23;s24;s25;s26;/rC:0,1.0058,0;-4.328,-.5088,0;-3.4626,.995,0;.868,1.5138,0;-5.1992,-.0074,0;-4.3339,1.4964,0;-3.4641,-.005,0;;1.736,-.0012,0;1.736,1.0058,0;-5.2066,.9977,0;.868,-.4978,0;-2.5974,-.5038,0;-1.732,-.0025,0;-.8653,-.5013,0;2.6938,-.3125,0;3.2858,.5023,0;3.917,2.4165,0;5.3293,2.3426,0;4.5862,1.6734,0;-.8639,-1.5013,0;2.6938,1.3169,0;-6.0734,1.4964,0;.8675,-1.4978,0;4.2093,-1.1876,0;5.2554,.9303,0;-.4337,1.2545,0;-4.3265,-1.0088,0;-3.0296,1.245,0;.868,2.0138,0;-5.6311,-.2593,0;-4.3331,1.9964,0;-2.5966,-1.0038,0;-1.7328,.4975,0;2.4904,-.7693,0;3.6574,.1677,0;3.5455,2.0819,0;4.2886,2.7511,0;3.5824,2.788,0;4.9947,2.7141,0;5.6639,1.971,0;5.7008,2.6772,0;-6.506,1.2458,0;1.3004,-1.748,0;4.2093,-1.6876,0;5.7445,1.0343,0;

Duplicates ChEBI186168

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186168.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186168.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186168.sdf

Formula	C₂₀H₂₀O₆
MW	356.37
InChIKey	KJPLNWFZFTXFPY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.5592
PSA	107.22
MR	96.4211
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.51656
PM7_Total_Energy_ev	-4497.84245
PM7_Electronic_Energy_ev	-32985.17785
PM7_Dipole_Debye	2.29315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	368.66
PM7_COSMO_Volue_cubic_ang	413.01
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-5.2005
PM7_Electronigativity_ev	5.2005
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	3.250234376877779
OPENEYE_Name	(~{E})-1-[(2~{S},3~{S})-3,4-dihydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrobenzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES	c1cc2c(c(c1C(=O)C=Cc3ccc(cc3)O)O)C(C(O2)C(C)(C)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1O)[C@H](O)[C@H](O2)C(O)(C)C
InChI	1/C20H20O6/c1-20(2,25)19-18(24)16-15(26-19)10-8-13(17(16)23)14(22)9-5-11-3-6-12(21)7-4-11/h3-10,18-19,21,23-25H,1-2H3
InChI_3D	1S/C20H20O6/c1-20(2,25)19-18(24)16-15(26-19)10-8-13(17(16)23)14(22)9-5-11-3-6-12(21)7-4-11/h3-10,18-19,21,23-25H,1-2H3/b9-5+/t18-,19-/m0/s1
AuxInfo	1/0/N:18,19,2,3,13,5,6,1,14,4,7,11,8,15,10,9,12,16,17,20,23,21,24,25,26,22/E:(1,2)(3,4)(6,7)/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s2d3;s1;;s4d9;s5d6;d8s9;s7;w13;s8s14;s9;s16;;;s17s18s19;d15;s10s17;s11;s12;s16;s20;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s23;s24;s25;s26;/rC:0,1.0058,0;-4.328,-.5088,0;-3.4626,.995,0;.868,1.5138,0;-5.1992,-.0074,0;-4.3339,1.4964,0;-3.4641,-.005,0;;1.736,-.0012,0;1.736,1.0058,0;-5.2066,.9977,0;.868,-.4978,0;-2.5974,-.5038,0;-1.732,-.0025,0;-.8653,-.5013,0;2.6938,-.3125,0;3.2858,.5023,0;3.917,2.4165,0;5.3293,2.3426,0;4.5862,1.6734,0;-.8639,-1.5013,0;2.6938,1.3169,0;-6.0734,1.4964,0;.8675,-1.4978,0;4.2093,-1.1876,0;5.2554,.9303,0;-.4337,1.2545,0;-4.3265,-1.0088,0;-3.0296,1.245,0;.868,2.0138,0;-5.6311,-.2593,0;-4.3331,1.9964,0;-2.5966,-1.0038,0;-1.7328,.4975,0;2.4904,-.7693,0;3.6574,.1677,0;3.5455,2.0819,0;4.2886,2.7511,0;3.5824,2.788,0;4.9947,2.7141,0;5.6639,1.971,0;5.7008,2.6772,0;-6.506,1.2458,0;1.3004,-1.748,0;4.2093,-1.6876,0;5.7445,1.0343,0;
Duplicates	ChEBI186168
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186168.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186168.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186168.sdf