CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193340 (106689)

Formula C₁₅H₁₄O₆

MW 290.27

InChIKey INFSVMACOKVKOV-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 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP 1.5461

PSA 110.38

MR 74.3338

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.51566

PM7_Total_Energy_ev -3802.99711

PM7_Electronic_Energy_ev -25526.02894

PM7_Dipole_Debye 1.94854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -0.289

PM7_COSMO_Area_square_ang 288.7

PM7_COSMO_Volue_cubic_ang 315.98

PM7_Electron_Affinity_ev 0.289

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -4.5925

PM7_Electronigativity_ev 4.5925

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 2.4504538457069827

OPENEYE_Name (2~{R},3~{R})-2-(2,5-dihydroxyphenyl)chromane-3,5,7-triol

SMILES c1cc(c(cc1O)C2C(Cc3c(cc(cc3O)O)O2)O)O

Canonical_SMILES Oc1ccc(c(c1)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O)O

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

InChI_3D 1S/C15H14O6/c16-7-1-2-11(18)10(3-7)15-13(20)6-9-12(19)4-8(17)5-14(9)21-15/h1-5,13,15-20H,6H2/t13-,15-/m1/s1

AuxInfo 1/0/N:1,2,3,5,4,13,9,11,7,6,10,12,15,8,14,17,19,18,20,21,16/rA:35cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s3;;d4s7;s1d3;s2d6;s4d5;s5d7;s7;s6;s13s14;s8s14;s9;s10;s11;s12;s15;s1;s2;s3;s4;s5;s13;s13;s14;s15;s17;s18;s19;s20;s21;/rC:4.5044,3.8276,0;5.1507,3.0578,0;3.1756,2.712,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;3.5201,3.6508,0;4.8128,2.1111,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6052,1.5109,0;2.8771,4.4167,0;5.4558,1.3453,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;4.6746,4.2978,0;5.6428,3.1462,0;2.6831,2.6258,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;2.3847,4.3298,0;5.9482,1.4322,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;

Duplicates ChEBI193340

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193340.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193340.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193340.sdf

Formula	C₁₅H₁₄O₆
MW	290.27
InChIKey	INFSVMACOKVKOV-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	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	1.5461
PSA	110.38
MR	74.3338
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.51566
PM7_Total_Energy_ev	-3802.99711
PM7_Electronic_Energy_ev	-25526.02894
PM7_Dipole_Debye	1.94854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-0.289
PM7_COSMO_Area_square_ang	288.7
PM7_COSMO_Volue_cubic_ang	315.98
PM7_Electron_Affinity_ev	0.289
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-4.5925
PM7_Electronigativity_ev	4.5925
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	2.4504538457069827
OPENEYE_Name	(2~{R},3~{R})-2-(2,5-dihydroxyphenyl)chromane-3,5,7-triol
SMILES	c1cc(c(cc1O)C2C(Cc3c(cc(cc3O)O)O2)O)O
Canonical_SMILES	Oc1ccc(c(c1)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O)O
InChI	1/C15H14O6/c16-7-1-2-11(18)10(3-7)15-13(20)6-9-12(19)4-8(17)5-14(9)21-15/h1-5,13,15-20H,6H2
InChI_3D	1S/C15H14O6/c16-7-1-2-11(18)10(3-7)15-13(20)6-9-12(19)4-8(17)5-14(9)21-15/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
AuxInfo	1/0/N:1,2,3,5,4,13,9,11,7,6,10,12,15,8,14,17,19,18,20,21,16/rA:35cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s3;;d4s7;s1d3;s2d6;s4d5;s5d7;s7;s6;s13s14;s8s14;s9;s10;s11;s12;s15;s1;s2;s3;s4;s5;s13;s13;s14;s15;s17;s18;s19;s20;s21;/rC:4.5044,3.8276,0;5.1507,3.0578,0;3.1756,2.712,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;3.5201,3.6508,0;4.8128,2.1111,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6052,1.5109,0;2.8771,4.4167,0;5.4558,1.3453,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;4.6746,4.2978,0;5.6428,3.1462,0;2.6831,2.6258,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;2.3847,4.3298,0;5.9482,1.4322,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;
Duplicates	ChEBI193340
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193340.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193340.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193340.sdf