CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15401 (4928)

Formula C₁₅H₁₂O₆

MW 288.26

InChIKey PADQINQHPQKXNL-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 -0.15

logP 1.4807

PSA 107.22

MR 72.7323

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.37178

PM7_Total_Energy_ev -3775.93484

PM7_Electronic_Energy_ev -24646.74529

PM7_Dipole_Debye 3.88624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 282.1

PM7_COSMO_Volue_cubic_ang 307.9

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 8.533

PM7_Global_Hardness_ev 4.2665

PM7_Global_Softness_ev 0.23438415563107934

PM7_Chemical_Potential_ev -5.2045

PM7_Electronigativity_ev 5.2045

PM7_Back_Donation_Energy_ev -1.066625

PM7_Electrophilicity_ev 3.1743607465135355

OPENEYE_Name (2~{R},3~{R})-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-one

SMILES c1cc(ccc1C2C(C(=O)c3c(cc(cc3O)O)O2)O)O

Canonical_SMILES Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O

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

InChI_3D 1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1

AuxInfo 1/0/N:1,2,3,4,6,5,8,10,11,12,9,7,13,15,14,18,19,20,16,21,17/E:(1,2)(3,4)/rA:33cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s8;s13s14;d13;s9s14;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s14;s15;s18;s19;s20;s21;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.6456,-.474,0;4.5388,5.1521,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;

Duplicates ChEBI15401;ChEBI139432

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15401.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15401.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15401.sdf

Formula	C₁₅H₁₂O₆
MW	288.26
InChIKey	PADQINQHPQKXNL-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	-0.15
logP	1.4807
PSA	107.22
MR	72.7323
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.37178
PM7_Total_Energy_ev	-3775.93484
PM7_Electronic_Energy_ev	-24646.74529
PM7_Dipole_Debye	3.88624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	282.1
PM7_COSMO_Volue_cubic_ang	307.9
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	8.533
PM7_Global_Hardness_ev	4.2665
PM7_Global_Softness_ev	0.23438415563107934
PM7_Chemical_Potential_ev	-5.2045
PM7_Electronigativity_ev	5.2045
PM7_Back_Donation_Energy_ev	-1.066625
PM7_Electrophilicity_ev	3.1743607465135355
OPENEYE_Name	(2~{R},3~{R})-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-one
SMILES	c1cc(ccc1C2C(C(=O)c3c(cc(cc3O)O)O2)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O
InChI	1/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H
InChI_3D	1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,5,8,10,11,12,9,7,13,15,14,18,19,20,16,21,17/E:(1,2)(3,4)/rA:33cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s8;s13s14;d13;s9s14;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s14;s15;s18;s19;s20;s21;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.6456,-.474,0;4.5388,5.1521,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;
Duplicates	ChEBI15401;ChEBI139432
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15401.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15401.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15401.sdf