CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193064 (106508)

Formula C₁₅H₁₂O₆

MW 288.26

InChIKey MHIAEHHUBPESRR-VZSCXBIUNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.057

PSA 107.22

MR 75.8665

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.54771

PM7_Total_Energy_ev -3777.15668

PM7_Electronic_Energy_ev -24756.60894

PM7_Dipole_Debye 3.61064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.271

PM7_LUMO_Energy_ev 6.926

PM7_COSMO_Area_square_ang 285.56

PM7_COSMO_Volue_cubic_ang 318.72

PM7_Electron_Affinity_ev -6.926

PM7_Ionization_Energy_ev 1.271

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev 2.8275

PM7_Electronigativity_ev -2.8275

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 0.9753271013785532

OPENEYE_Name 5-hydroxy-2-(2-hydroxy-4-methoxy-6-oxido-benzoyl)-3-methyl-phenolate

SMILES c1c(c(c(cc1O)[O-])C(=O)c2c(cc(cc2O)OC)[O-])C

Canonical_SMILES COc1cc(O)c(c(c1)O)C(=O)c1c(C)cc(cc1O)O

InChI 1/C15H14O6/c1-7-3-8(16)4-10(17)13(7)15(20)14-11(18)5-9(21-2)6-12(14)19/h3-6,16-19H,1-2H3/p-2/fC15H12O6/h17-18h/q-2

InChI_3D 1S/C15H14O6/c1-7-3-8(16)4-10(17)13(7)15(20)14-11(18)5-9(21-2)6-12(14)19/h3-6,16-19H,1-2H3

AuxInfo 1/1/N:14,15,1,2,3,4,7,10,11,8,9,12,5,6,13,19,16,17,20,18,21/E:(5,6)(11,12)(18,19)/F:m/rA:33nCCCCCCCCCCCCCCCO-O-OOOOHHHHHHHHHHHH/rB:;;;;;d1s5;s2d5;d3s6;s1d2;s3d4;s4d6;s5s6;s7;;s8;s9;d13;s10;s12;s11s15;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s19;s20;/rC:-.8675,1.5027,0;.8675,1.5027,0;3.2507,-2.6198,0;2.3875,-4.125,0;;1.5155,-2.625,0;-.8675,.4975,0;.8675,.4975,0;2.3846,-2.1198,0;0,2.0104,0;3.2565,-3.6198,0;1.5126,-3.6301,0;0,-1.75,0;-1.7328,-.0038,0;4.1291,-5.116,0;1.7328,-.0038,0;2.3831,-1.1198,0;-.866,-2.25,0;0,3.0104,0;.648,-4.1327,0;4.1247,-4.116,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6829,-2.3685,0;2.3904,-4.625,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;3.6291,-5.1182,0;4.6291,-5.1138,0;4.1313,-5.616,0;-.433,3.2604,0;.2143,-3.884,0;

Duplicates ChEBI193064

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193064.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193064.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193064.sdf

Formula	C₁₅H₁₂O₆
MW	288.26
InChIKey	MHIAEHHUBPESRR-VZSCXBIUNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.057
PSA	107.22
MR	75.8665
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.54771
PM7_Total_Energy_ev	-3777.15668
PM7_Electronic_Energy_ev	-24756.60894
PM7_Dipole_Debye	3.61064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.271
PM7_LUMO_Energy_ev	6.926
PM7_COSMO_Area_square_ang	285.56
PM7_COSMO_Volue_cubic_ang	318.72
PM7_Electron_Affinity_ev	-6.926
PM7_Ionization_Energy_ev	1.271
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	2.8275
PM7_Electronigativity_ev	-2.8275
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	0.9753271013785532
OPENEYE_Name	5-hydroxy-2-(2-hydroxy-4-methoxy-6-oxido-benzoyl)-3-methyl-phenolate
SMILES	c1c(c(c(cc1O)[O-])C(=O)c2c(cc(cc2O)OC)[O-])C
Canonical_SMILES	COc1cc(O)c(c(c1)O)C(=O)c1c(C)cc(cc1O)O
InChI	1/C15H14O6/c1-7-3-8(16)4-10(17)13(7)15(20)14-11(18)5-9(21-2)6-12(14)19/h3-6,16-19H,1-2H3/p-2/fC15H12O6/h17-18h/q-2
InChI_3D	1S/C15H14O6/c1-7-3-8(16)4-10(17)13(7)15(20)14-11(18)5-9(21-2)6-12(14)19/h3-6,16-19H,1-2H3
AuxInfo	1/1/N:14,15,1,2,3,4,7,10,11,8,9,12,5,6,13,19,16,17,20,18,21/E:(5,6)(11,12)(18,19)/F:m/rA:33nCCCCCCCCCCCCCCCO-O-OOOOHHHHHHHHHHHH/rB:;;;;;d1s5;s2d5;d3s6;s1d2;s3d4;s4d6;s5s6;s7;;s8;s9;d13;s10;s12;s11s15;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s19;s20;/rC:-.8675,1.5027,0;.8675,1.5027,0;3.2507,-2.6198,0;2.3875,-4.125,0;;1.5155,-2.625,0;-.8675,.4975,0;.8675,.4975,0;2.3846,-2.1198,0;0,2.0104,0;3.2565,-3.6198,0;1.5126,-3.6301,0;0,-1.75,0;-1.7328,-.0038,0;4.1291,-5.116,0;1.7328,-.0038,0;2.3831,-1.1198,0;-.866,-2.25,0;0,3.0104,0;.648,-4.1327,0;4.1247,-4.116,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6829,-2.3685,0;2.3904,-4.625,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;3.6291,-5.1182,0;4.6291,-5.1138,0;4.1313,-5.616,0;-.433,3.2604,0;.2143,-3.884,0;
Duplicates	ChEBI193064
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193064.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193064.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193064.sdf