CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193873_s0 (107198)

Formula C₁₅H₁₄O₆

MW 290.27

InChIKey RHHWPSWZCDFVET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 1.1605

PSA 110.38

MR 73.5106

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.25641

PM7_Total_Energy_ev -3803.0201

PM7_Electronic_Energy_ev -25378.1746

PM7_Dipole_Debye 5.94312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 291.8

PM7_COSMO_Volue_cubic_ang 321.49

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 2.5168778160382863

OPENEYE_Name (2~{S},3~{S})-2-[(4-hydroxyphenyl)methyl]-3~{H}-benzofuran-2,3,4,6-tetrol

SMILES c1cc(ccc1CC2(C(c3c(cc(cc3O)O)O2)O)O)O

Canonical_SMILES Oc1ccc(cc1)C[C@]1(O)Oc2c([C@@H]1O)c(O)cc(c2)O

InChI 1/C15H14O6/c16-9-3-1-8(2-4-9)7-15(20)14(19)13-11(18)5-10(17)6-12(13)21-15/h1-6,14,16-20H,7H2

InChI_3D 1S/C15H14O6/c16-9-3-1-8(2-4-9)7-15(20)14(19)13-11(18)5-10(17)6-12(13)21-15/h1-6,14,16-20H,7H2/t14-,15-/m0/s1

AuxInfo 1/0/N:1,2,3,4,6,5,15,8,10,11,12,9,7,13,14,17,18,19,20,21,16/E:(1,2)(3,4)/rA:35cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;s8s14;s9s14;s10;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s13;s15;s15;s17;s18;s19;s20;s21;/rC:4.5611,2.8182,0;5.7222,1.529,0;5.3081,3.4909,0;6.4691,2.2016,0;.868,1.5138,0;;1.736,-.0012,0;4.772,1.8407,0;1.736,1.0058,0;6.2659,3.186,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;2.6938,1.3169,0;7.009,3.8552,0;-.8675,1.5032,0;.8675,-1.4978,0;3.5598,-.8125,0;4.5863,-.6686,0;4.0854,2.972,0;5.8255,1.0398,0;5.2027,3.9797,0;6.9442,2.0458,0;.868,2.0138,0;-.4327,-.2506,0;2.4904,-.7693,0;4.3635,.7999,0;3.6943,1.543,0;6.905,4.3443,0;-1.2998,1.252,0;1.3004,-1.748,0;3.5598,-1.3125,0;5.0619,-.5141,0;

Duplicates ChEBI193873_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193873_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193873_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193873_s0.sdf

Formula	C₁₅H₁₄O₆
MW	290.27
InChIKey	RHHWPSWZCDFVET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	1.1605
PSA	110.38
MR	73.5106
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.25641
PM7_Total_Energy_ev	-3803.0201
PM7_Electronic_Energy_ev	-25378.1746
PM7_Dipole_Debye	5.94312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	291.8
PM7_COSMO_Volue_cubic_ang	321.49
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	2.5168778160382863
OPENEYE_Name	(2~{S},3~{S})-2-[(4-hydroxyphenyl)methyl]-3~{H}-benzofuran-2,3,4,6-tetrol
SMILES	c1cc(ccc1CC2(C(c3c(cc(cc3O)O)O2)O)O)O
Canonical_SMILES	Oc1ccc(cc1)C[C@]1(O)Oc2c([C@@H]1O)c(O)cc(c2)O
InChI	1/C15H14O6/c16-9-3-1-8(2-4-9)7-15(20)14(19)13-11(18)5-10(17)6-12(13)21-15/h1-6,14,16-20H,7H2
InChI_3D	1S/C15H14O6/c16-9-3-1-8(2-4-9)7-15(20)14(19)13-11(18)5-10(17)6-12(13)21-15/h1-6,14,16-20H,7H2/t14-,15-/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,5,15,8,10,11,12,9,7,13,14,17,18,19,20,21,16/E:(1,2)(3,4)/rA:35cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;s8s14;s9s14;s10;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s13;s15;s15;s17;s18;s19;s20;s21;/rC:4.5611,2.8182,0;5.7222,1.529,0;5.3081,3.4909,0;6.4691,2.2016,0;.868,1.5138,0;;1.736,-.0012,0;4.772,1.8407,0;1.736,1.0058,0;6.2659,3.186,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;2.6938,1.3169,0;7.009,3.8552,0;-.8675,1.5032,0;.8675,-1.4978,0;3.5598,-.8125,0;4.5863,-.6686,0;4.0854,2.972,0;5.8255,1.0398,0;5.2027,3.9797,0;6.9442,2.0458,0;.868,2.0138,0;-.4327,-.2506,0;2.4904,-.7693,0;4.3635,.7999,0;3.6943,1.543,0;6.905,4.3443,0;-1.2998,1.252,0;1.3004,-1.748,0;3.5598,-1.3125,0;5.0619,-.5141,0;
Duplicates	ChEBI193873_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193873_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193873_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193873_s0.sdf