CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5202 (2213)

Formula C₁₅H₁₂O₆

MW 288.26

InChIKey FNUPUYFWZXZMIE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 1.4807

PSA 107.22

MR 72.7323

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.90568

PM7_Total_Energy_ev -3775.29558

PM7_Electronic_Energy_ev -24567.87758

PM7_Dipole_Debye 2.92798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 285.96

PM7_COSMO_Volue_cubic_ang 311.71

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 8.238

PM7_Global_Hardness_ev 4.119

PM7_Global_Softness_ev 0.24277737314882253

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -1.02975

PM7_Electrophilicity_ev 2.9371887594076234

OPENEYE_Name (2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-4-one

SMILES c1cc(cc2c1C(=O)C(C(O2)c3ccc(c(c3)O)O)O)O

Canonical_SMILES Oc1ccc2c(c1)O[C@@H]([C@@H](C2=O)O)c1ccc(c(c1)O)O

InChI 1/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H

InChI_3D 1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15-/m1/s1

AuxInfo 1/0/N:2,3,1,4,5,6,8,10,7,11,12,9,13,15,14,18,19,20,16,21,17/rA:33cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2d5;s6d7;s3d6;s4;s5d11;s7;s8;s13s14;d13;s9s14;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s14;s15;s18;s19;s20;s21;/rC:.868,-.4978,0;3.1823,2.7109,0;;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;4.8533,4.7648,0;6.1476,3.23,0;5.2002,.2965,0;.8677,-.9978,0;2.6898,2.6247,0;-.4327,-.2506,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;3.9696,.9156,0;3.6456,-.474,0;-1.2998,1.2518,0;4.5313,5.1473,0;6.3192,3.6996,0;5.5207,-.0873,0;

Duplicates ChEBI5202

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5202.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5202.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5202.sdf

Formula	C₁₅H₁₂O₆
MW	288.26
InChIKey	FNUPUYFWZXZMIE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	1.4807
PSA	107.22
MR	72.7323
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.90568
PM7_Total_Energy_ev	-3775.29558
PM7_Electronic_Energy_ev	-24567.87758
PM7_Dipole_Debye	2.92798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	285.96
PM7_COSMO_Volue_cubic_ang	311.71
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	8.238
PM7_Global_Hardness_ev	4.119
PM7_Global_Softness_ev	0.24277737314882253
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-1.02975
PM7_Electrophilicity_ev	2.9371887594076234
OPENEYE_Name	(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-4-one
SMILES	c1cc(cc2c1C(=O)C(C(O2)c3ccc(c(c3)O)O)O)O
Canonical_SMILES	Oc1ccc2c(c1)O[C@@H]([C@@H](C2=O)O)c1ccc(c(c1)O)O
InChI	1/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H
InChI_3D	1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15-/m1/s1
AuxInfo	1/0/N:2,3,1,4,5,6,8,10,7,11,12,9,13,15,14,18,19,20,16,21,17/rA:33cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2d5;s6d7;s3d6;s4;s5d11;s7;s8;s13s14;d13;s9s14;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s14;s15;s18;s19;s20;s21;/rC:.868,-.4978,0;3.1823,2.7109,0;;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;4.8533,4.7648,0;6.1476,3.23,0;5.2002,.2965,0;.8677,-.9978,0;2.6898,2.6247,0;-.4327,-.2506,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;3.9696,.9156,0;3.6456,-.474,0;-1.2998,1.2518,0;4.5313,5.1473,0;6.3192,3.6996,0;5.5207,-.0873,0;
Duplicates	ChEBI5202
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5202.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5202.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5202.sdf