CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193280_s0 (106644)

Formula C₂₀H₁₈O₆

MW 354.36

InChIKey FJVQQAWOOLFVQM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.9456

PSA 100.13

MR 96.9308

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.26737

PM7_Total_Energy_ev -4471.3296

PM7_Electronic_Energy_ev -33629.68952

PM7_Dipole_Debye 3.34457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.198

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 349.51

PM7_COSMO_Volue_cubic_ang 395.08

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 9.198

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -5.051

PM7_Electronigativity_ev 5.051

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 3.076030986255124

OPENEYE_Name (3~{S})-3,5-dihydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc4c(c3O)CC(C(O4)(C)C)O)O

Canonical_SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)cc1c(c2O)C[C@@H](C(O1)(C)C)O

InChI 1/C20H18O6/c1-20(2)17(23)7-12-15(26-20)9-16-18(19(12)24)13(22)8-14(25-16)10-3-5-11(21)6-4-10/h3-6,8-9,17,21,23-24H,7H2,1-2H3

InChI_3D 1S/C20H18O6/c1-20(2)17(23)7-12-15(26-20)9-16-18(19(12)24)13(22)8-14(25-16)10-3-5-11(21)6-4-10/h3-6,8-9,17,21,23-24H,7H2,1-2H3/t17-/m0/s1

AuxInfo 1/0/N:19,20,1,2,3,4,16,13,5,6,11,8,15,14,10,9,17,7,12,18,24,21,26,25,22,23/E:(1,2)(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s5d8;s3d4;d7s8;;s6d13;s7s13;s8;s16;s17;s18;s18;d15;s9s14;s10s18;s11;s12;s17;s1;s2;s3;s4;s5;s13;s16;s16;s17;s19;s19;s19;s20;s20;s20;s24;s25;s26;/rC:-.861,-2.5069,0;-1.7306,-1.0055,0;-1.7308,-3.0107,0;-2.6004,-1.5094,0;2.6038,-1.5045,0;-.8653,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0056,0;3.4738,-1.0059,0;-2.6049,-2.5145,0;2.6012,.5067,0;;0,-1.0056,0;.8679,.5078,0;4.3415,.5093,0;5.2154,.0028,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4703,-3.0157,0;2.5985,1.5067,0;5.8156,1.6467,0;-.4273,-2.7556,0;-1.7306,-.5055,0;-1.7286,-3.5107,0;-3.0331,-1.2587,0;2.6033,-2.0045,0;-.4337,.2487,0;4.019,.8914,0;4.6627,.8925,0;5.7078,-.0842,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;-3.4695,-3.5157,0;2.1648,1.7555,0;6.308,1.733,0;

Duplicates ChEBI193280_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193280_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193280_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193280_s0.sdf

Formula	C₂₀H₁₈O₆
MW	354.36
InChIKey	FJVQQAWOOLFVQM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.9456
PSA	100.13
MR	96.9308
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.26737
PM7_Total_Energy_ev	-4471.3296
PM7_Electronic_Energy_ev	-33629.68952
PM7_Dipole_Debye	3.34457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.198
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	349.51
PM7_COSMO_Volue_cubic_ang	395.08
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	9.198
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-5.051
PM7_Electronigativity_ev	5.051
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	3.076030986255124
OPENEYE_Name	(3~{S})-3,5-dihydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc4c(c3O)CC(C(O4)(C)C)O)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc1c(c2O)C[C@@H](C(O1)(C)C)O
InChI	1/C20H18O6/c1-20(2)17(23)7-12-15(26-20)9-16-18(19(12)24)13(22)8-14(25-16)10-3-5-11(21)6-4-10/h3-6,8-9,17,21,23-24H,7H2,1-2H3
InChI_3D	1S/C20H18O6/c1-20(2)17(23)7-12-15(26-20)9-16-18(19(12)24)13(22)8-14(25-16)10-3-5-11(21)6-4-10/h3-6,8-9,17,21,23-24H,7H2,1-2H3/t17-/m0/s1
AuxInfo	1/0/N:19,20,1,2,3,4,16,13,5,6,11,8,15,14,10,9,17,7,12,18,24,21,26,25,22,23/E:(1,2)(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s5d8;s3d4;d7s8;;s6d13;s7s13;s8;s16;s17;s18;s18;d15;s9s14;s10s18;s11;s12;s17;s1;s2;s3;s4;s5;s13;s16;s16;s17;s19;s19;s19;s20;s20;s20;s24;s25;s26;/rC:-.861,-2.5069,0;-1.7306,-1.0055,0;-1.7308,-3.0107,0;-2.6004,-1.5094,0;2.6038,-1.5045,0;-.8653,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0056,0;3.4738,-1.0059,0;-2.6049,-2.5145,0;2.6012,.5067,0;;0,-1.0056,0;.8679,.5078,0;4.3415,.5093,0;5.2154,.0028,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4703,-3.0157,0;2.5985,1.5067,0;5.8156,1.6467,0;-.4273,-2.7556,0;-1.7306,-.5055,0;-1.7286,-3.5107,0;-3.0331,-1.2587,0;2.6033,-2.0045,0;-.4337,.2487,0;4.019,.8914,0;4.6627,.8925,0;5.7078,-.0842,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;-3.4695,-3.5157,0;2.1648,1.7555,0;6.308,1.733,0;
Duplicates	ChEBI193280_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193280_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193280_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193280_s0.sdf