CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186546_s0 (101065)

Formula C₂₀H₁₈O₇

MW 370.36

InChIKey FEZXFNWSKGIOKM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 2.6512

PSA 120.36

MR 98.9538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.07857

PM7_Total_Energy_ev -4766.37347

PM7_Electronic_Energy_ev -35873.85451

PM7_Dipole_Debye 4.87991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 359.57

PM7_COSMO_Volue_cubic_ang 409.41

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 2.719923650185562

OPENEYE_Name 5,7-dihydroxy-3-[(2~{R})-4-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrobenzofuran-5-yl]chromen-4-one

SMILES c1cc2c(c(c1c3coc4cc(cc(c4c3=O)O)O)O)CC(O2)C(C)(C)O

Canonical_SMILES Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1O)C[C@@H](O2)C(O)(C)C

InChI 1/C20H18O7/c1-20(2,25)16-7-11-14(27-16)4-3-10(18(11)23)12-8-26-15-6-9(21)5-13(22)17(15)19(12)24/h3-6,8,16,21-23,25H,7H2,1-2H3

InChI_3D 1S/C20H18O7/c1-20(2,25)16-7-11-14(27-16)4-3-10(18(11)23)12-8-26-15-6-9(21)5-13(22)17(15)19(12)24/h3-6,8,16,21-23,25H,7H2,1-2H3/t16-/m1/s1

AuxInfo 1/0/N:18,19,1,2,4,3,16,13,10,5,7,14,11,8,9,17,6,12,15,20,24,25,26,21,27,22,23/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s2d7;d3s6;s3d4;s4d6;d5s7;;s5d13;s6s14;s7;s16;;;s17s18s19;d15;s9s13;s8s17;s10;s11;s12;s20;s1;s2;s3;s4;s13;s16;s16;s17;s18;s18;s18;s19;s19;s19;s24;s25;s26;s27;/rC:4.3395,-1.5117,0;5.2069,-2.0208,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;6.0768,-.5068,0;6.0755,-1.5138,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;5.2094,-.0092,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.035,-.1967,0;7.626,-1.0123,0;8.2548,-2.9272,0;9.6672,-2.855,0;8.9249,-2.1849,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.033,-1.8261,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2101,.9908,0;9.595,-1.4427,0;3.9055,-1.7599,0;5.2063,-2.5208,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;7.4683,.0528,0;6.8321,.2603,0;7.998,-.6782,0;7.8837,-2.5922,0;8.626,-3.2623,0;7.9198,-3.2983,0;9.3321,-3.2262,0;10.0023,-2.4839,0;10.0383,-3.1901,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.6433,1.2405,0;10.084,-1.5473,0;

Duplicates ChEBI186546_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186546_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186546_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186546_s0.sdf

Formula	C₂₀H₁₈O₇
MW	370.36
InChIKey	FEZXFNWSKGIOKM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	2.6512
PSA	120.36
MR	98.9538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.07857
PM7_Total_Energy_ev	-4766.37347
PM7_Electronic_Energy_ev	-35873.85451
PM7_Dipole_Debye	4.87991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	359.57
PM7_COSMO_Volue_cubic_ang	409.41
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	2.719923650185562
OPENEYE_Name	5,7-dihydroxy-3-[(2~{R})-4-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrobenzofuran-5-yl]chromen-4-one
SMILES	c1cc2c(c(c1c3coc4cc(cc(c4c3=O)O)O)O)CC(O2)C(C)(C)O
Canonical_SMILES	Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1O)C[C@@H](O2)C(O)(C)C
InChI	1/C20H18O7/c1-20(2,25)16-7-11-14(27-16)4-3-10(18(11)23)12-8-26-15-6-9(21)5-13(22)17(15)19(12)24/h3-6,8,16,21-23,25H,7H2,1-2H3
InChI_3D	1S/C20H18O7/c1-20(2,25)16-7-11-14(27-16)4-3-10(18(11)23)12-8-26-15-6-9(21)5-13(22)17(15)19(12)24/h3-6,8,16,21-23,25H,7H2,1-2H3/t16-/m1/s1
AuxInfo	1/0/N:18,19,1,2,4,3,16,13,10,5,7,14,11,8,9,17,6,12,15,20,24,25,26,21,27,22,23/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s2d7;d3s6;s3d4;s4d6;d5s7;;s5d13;s6s14;s7;s16;;;s17s18s19;d15;s9s13;s8s17;s10;s11;s12;s20;s1;s2;s3;s4;s13;s16;s16;s17;s18;s18;s18;s19;s19;s19;s24;s25;s26;s27;/rC:4.3395,-1.5117,0;5.2069,-2.0208,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;6.0768,-.5068,0;6.0755,-1.5138,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;5.2094,-.0092,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.035,-.1967,0;7.626,-1.0123,0;8.2548,-2.9272,0;9.6672,-2.855,0;8.9249,-2.1849,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.033,-1.8261,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2101,.9908,0;9.595,-1.4427,0;3.9055,-1.7599,0;5.2063,-2.5208,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;7.4683,.0528,0;6.8321,.2603,0;7.998,-.6782,0;7.8837,-2.5922,0;8.626,-3.2623,0;7.9198,-3.2983,0;9.3321,-3.2262,0;10.0023,-2.4839,0;10.0383,-3.1901,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.6433,1.2405,0;10.084,-1.5473,0;
Duplicates	ChEBI186546_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186546_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186546_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186546_s0.sdf