CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191258 (105096)

Formula C₁₅H₁₁O₇

MW 303.25

InChIKey USQXPEWRYWRRJD-HLDZTEPINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.55

logP 1.9211

PSA 127.45

MR 75.6165

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.34895

PM7_Total_Energy_ev -4059.47083

PM7_Electronic_Energy_ev -26156.28651

PM7_Dipole_Debye 13.786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.492

PM7_LUMO_Energy_ev 1.795

PM7_COSMO_Area_square_ang 293.02

PM7_COSMO_Volue_cubic_ang 319.24

PM7_Electron_Affinity_ev -1.795

PM7_Ionization_Energy_ev 4.492

PM7_Energy_Gap_ev 6.287

PM7_Global_Hardness_ev 3.1435

PM7_Global_Softness_ev 0.3181167488468268

PM7_Chemical_Potential_ev -1.3485

PM7_Electronigativity_ev 1.3485

PM7_Back_Donation_Energy_ev -0.785875

PM7_Electrophilicity_ev 0.28924005885159854

OPENEYE_Name (2~{S})-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chroman-5-olate

SMILES c1c(cc(c(c1O)O)O)C2CC(=O)c3c(cc(cc3O2)O)[O-]

Canonical_SMILES Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)c(c(c1)O)O

InChI 1/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/p-1/fC15H11O7/h17h/q-1

InChI_3D 1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,14,6,11,7,13,9,10,15,8,5,12,21,16,17,19,20,22,18/E:(1,2)(10,11)(19,20)/F:m/E:m/rA:33cCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHH/rB:;;;;d1s2;d3s5;s4d5;s1;d2;s3d4;d9s10;s5;s13;s6s14;s7;d13;s8s15;s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s15;s19;s20;s21;s22;/rC:3.179,2.7081,0;4.8077,2.1103,0;;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;.868,-.4978,0;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;4.5146,3.8295,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8675,-1.4978,0;2.5999,-1.5032,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;4.8591,4.7683,0;2.6865,2.6219,0;5.1275,1.726,0;-.4327,-.2506,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;4.5388,5.1521,0;

Duplicates ChEBI191258

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191258.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191258.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191258.sdf

Formula	C₁₅H₁₁O₇
MW	303.25
InChIKey	USQXPEWRYWRRJD-HLDZTEPINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.55
logP	1.9211
PSA	127.45
MR	75.6165
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.34895
PM7_Total_Energy_ev	-4059.47083
PM7_Electronic_Energy_ev	-26156.28651
PM7_Dipole_Debye	13.786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.492
PM7_LUMO_Energy_ev	1.795
PM7_COSMO_Area_square_ang	293.02
PM7_COSMO_Volue_cubic_ang	319.24
PM7_Electron_Affinity_ev	-1.795
PM7_Ionization_Energy_ev	4.492
PM7_Energy_Gap_ev	6.287
PM7_Global_Hardness_ev	3.1435
PM7_Global_Softness_ev	0.3181167488468268
PM7_Chemical_Potential_ev	-1.3485
PM7_Electronigativity_ev	1.3485
PM7_Back_Donation_Energy_ev	-0.785875
PM7_Electrophilicity_ev	0.28924005885159854
OPENEYE_Name	(2~{S})-7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chroman-5-olate
SMILES	c1c(cc(c(c1O)O)O)C2CC(=O)c3c(cc(cc3O2)O)[O-]
Canonical_SMILES	Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)c(c(c1)O)O
InChI	1/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/p-1/fC15H11O7/h17h/q-1
InChI_3D	1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,14,6,11,7,13,9,10,15,8,5,12,21,16,17,19,20,22,18/E:(1,2)(10,11)(19,20)/F:m/E:m/rA:33cCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHH/rB:;;;;d1s2;d3s5;s4d5;s1;d2;s3d4;d9s10;s5;s13;s6s14;s7;d13;s8s15;s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s15;s19;s20;s21;s22;/rC:3.179,2.7081,0;4.8077,2.1103,0;;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;.868,-.4978,0;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;4.5146,3.8295,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8675,-1.4978,0;2.5999,-1.5032,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;4.8591,4.7683,0;2.6865,2.6219,0;5.1275,1.726,0;-.4327,-.2506,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;4.5388,5.1521,0;
Duplicates	ChEBI191258
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191258.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191258.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191258.sdf