CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5067 (2130)

Formula C₁₅H₁₄O₆

MW 290.27

InChIKey OFZBQQUVMQGHDJ-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 3

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 -0.47

logP 1.3314

PSA 110.38

MR 73.4726

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.05234

PM7_Total_Energy_ev -3802.79052

PM7_Electronic_Energy_ev -25833.19973

PM7_Dipole_Debye 2.66523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 282.52

PM7_COSMO_Volue_cubic_ang 317.74

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 8.683

PM7_Global_Hardness_ev 4.3415

PM7_Global_Softness_ev 0.23033513762524474

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -1.085375

PM7_Electrophilicity_ev 2.6617593285730736

OPENEYE_Name (2~{R},3~{S},4~{S})-2-(3,4-dihydroxyphenyl)chromane-3,4,7-triol

SMILES c1cc(c(cc1C2C(C(c3ccc(cc3O2)O)O)O)O)O

Canonical_SMILES Oc1ccc2c(c1)O[C@@H]([C@H]([C@H]2O)O)c1ccc(c(c1)O)O

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

InChI_3D 1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14-,15+/m0/s1

AuxInfo 1/0/N:1,4,2,3,5,6,7,10,8,11,12,9,14,15,13,17,18,19,20,21,16/rA:35cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;s7;s8;s13s14;s9s13;s10;s11;s12;s14;s15;s1;s2;s3;s4;s5;s6;s13;s14;s15;s17;s18;s19;s20;s21;/rC:3.1823,2.7109,0;.868,-.4978,0;3.5228,3.6512,0;;4.8121,2.1155,0;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6052,1.5109,0;-.8675,1.5031,0;4.8533,4.7648,0;6.1476,3.23,0;3.7232,-1.8474,0;5.2002,.2965,0;2.6898,2.6247,0;.8677,-.9978,0;3.2013,4.0341,0;-.4327,-.2506,0;5.1319,1.7311,0;.8678,2.0138,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;-1.2998,1.2518,0;4.5313,5.1473,0;6.3192,3.6996,0;3.5507,-2.3167,0;5.5207,-.0873,0;

Duplicates ChEBI5067

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5067.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5067.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5067.sdf

Formula	C₁₅H₁₄O₆
MW	290.27
InChIKey	OFZBQQUVMQGHDJ-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	3
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	-0.47
logP	1.3314
PSA	110.38
MR	73.4726
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.05234
PM7_Total_Energy_ev	-3802.79052
PM7_Electronic_Energy_ev	-25833.19973
PM7_Dipole_Debye	2.66523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	282.52
PM7_COSMO_Volue_cubic_ang	317.74
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	8.683
PM7_Global_Hardness_ev	4.3415
PM7_Global_Softness_ev	0.23033513762524474
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-1.085375
PM7_Electrophilicity_ev	2.6617593285730736
OPENEYE_Name	(2~{R},3~{S},4~{S})-2-(3,4-dihydroxyphenyl)chromane-3,4,7-triol
SMILES	c1cc(c(cc1C2C(C(c3ccc(cc3O2)O)O)O)O)O
Canonical_SMILES	Oc1ccc2c(c1)O[C@@H]([C@H]([C@H]2O)O)c1ccc(c(c1)O)O
InChI	1/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H
InChI_3D	1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14-,15+/m0/s1
AuxInfo	1/0/N:1,4,2,3,5,6,7,10,8,11,12,9,14,15,13,17,18,19,20,21,16/rA:35cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;s7;s8;s13s14;s9s13;s10;s11;s12;s14;s15;s1;s2;s3;s4;s5;s6;s13;s14;s15;s17;s18;s19;s20;s21;/rC:3.1823,2.7109,0;.868,-.4978,0;3.5228,3.6512,0;;4.8121,2.1155,0;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6052,1.5109,0;-.8675,1.5031,0;4.8533,4.7648,0;6.1476,3.23,0;3.7232,-1.8474,0;5.2002,.2965,0;2.6898,2.6247,0;.8677,-.9978,0;3.2013,4.0341,0;-.4327,-.2506,0;5.1319,1.7311,0;.8678,2.0138,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;-1.2998,1.2518,0;4.5313,5.1473,0;6.3192,3.6996,0;3.5507,-2.3167,0;5.5207,-.0873,0;
Duplicates	ChEBI5067
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5067.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5067.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5067.sdf