CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192556 (106112)

Formula C₁₉H₂₀O₈

MW 376.36

InChIKey WHDBRSOTWRZEGF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.2267

PSA 133.52

MR 96.2168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.42848

PM7_Total_Energy_ev -4966.57034

PM7_Electronic_Energy_ev -37840.44354

PM7_Dipole_Debye 2.59594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.315

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 373.34

PM7_COSMO_Volue_cubic_ang 426.41

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 9.315

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -5.01

PM7_Electronigativity_ev 5.01

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 2.915226480836237

OPENEYE_Name (3-hydroxy-4-methoxycarbonyl-2,5-dimethyl-phenyl) 2,4-dihydroxy-3-(hydroxymethyl)-6-methyl-benzoate

SMILES c1c(c(c(c(c1OC(=O)c2c(cc(c(c2O)CO)O)C)C)O)C(=O)OC)C

Canonical_SMILES COC(=O)c1c(C)cc(c(c1O)C)OC(=O)c1c(C)cc(c(c1O)CO)O

InChI 1/C19H20O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-6,20-23H,7H2,1-4H3

InChI_3D 1S/C19H20O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-6,20-23H,7H2,1-4H3

AuxInfo 1/0/N:16,15,17,18,2,1,19,6,5,7,8,10,9,3,4,11,12,14,13,25,22,23,24,21,20,27,26/rA:47nCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;;;s1d7;s2d8;d3s7;d4s8;s4;s3;s5;s6;s7;;s8;d13;d14;s10;s11;s12;s19;s9s13;s14s18;s1;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;s24;s25;/rC:;4.3318,-1.5023,0;-.8675,1.5027,0;2.5966,-1.505,0;-.8675,.4975,0;3.4664,-1.0011,0;.8675,1.5027,0;3.4664,-3.0063,0;.8675,.4975,0;4.3362,-2.5024,0;0,2.0104,0;2.5922,-2.5101,0;1.7313,-1.0038,0;-1.735,2.0001,0;-1.7328,-.0038,0;3.4664,-.0011,0;2.3856,2.3732,0;-3.467,1.995,0;3.4709,-4.0063,0;.8646,-1.5025,0;-1.7379,3.0001,0;5.2037,-2.9998,0;0,3.0104,0;1.727,-3.0114,0;3.4753,-5.0062,0;1.7328,-.0038,0;-2.5995,1.4976,0;0,-.5,0;4.7644,-1.2517,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;2.9664,-.0011,0;3.9664,-.0011,0;3.4663,.4989,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-3.2183,2.4288,0;-3.9008,2.2438,0;-3.7158,1.5613,0;2.9709,-4.0085,0;3.9708,-4.004,0;5.2051,-3.4998,0;-.433,3.2604,0;1.2936,-2.7621,0;3.0434,-5.2582,0;

Duplicates ChEBI192556

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192556.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192556.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192556.sdf

Formula	C₁₉H₂₀O₈
MW	376.36
InChIKey	WHDBRSOTWRZEGF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.2267
PSA	133.52
MR	96.2168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.42848
PM7_Total_Energy_ev	-4966.57034
PM7_Electronic_Energy_ev	-37840.44354
PM7_Dipole_Debye	2.59594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.315
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	373.34
PM7_COSMO_Volue_cubic_ang	426.41
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	9.315
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-5.01
PM7_Electronigativity_ev	5.01
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	2.915226480836237
OPENEYE_Name	(3-hydroxy-4-methoxycarbonyl-2,5-dimethyl-phenyl) 2,4-dihydroxy-3-(hydroxymethyl)-6-methyl-benzoate
SMILES	c1c(c(c(c(c1OC(=O)c2c(cc(c(c2O)CO)O)C)C)O)C(=O)OC)C
Canonical_SMILES	COC(=O)c1c(C)cc(c(c1O)C)OC(=O)c1c(C)cc(c(c1O)CO)O
InChI	1/C19H20O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-6,20-23H,7H2,1-4H3
InChI_3D	1S/C19H20O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-6,20-23H,7H2,1-4H3
AuxInfo	1/0/N:16,15,17,18,2,1,19,6,5,7,8,10,9,3,4,11,12,14,13,25,22,23,24,21,20,27,26/rA:47nCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;;;s1d7;s2d8;d3s7;d4s8;s4;s3;s5;s6;s7;;s8;d13;d14;s10;s11;s12;s19;s9s13;s14s18;s1;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;s24;s25;/rC:;4.3318,-1.5023,0;-.8675,1.5027,0;2.5966,-1.505,0;-.8675,.4975,0;3.4664,-1.0011,0;.8675,1.5027,0;3.4664,-3.0063,0;.8675,.4975,0;4.3362,-2.5024,0;0,2.0104,0;2.5922,-2.5101,0;1.7313,-1.0038,0;-1.735,2.0001,0;-1.7328,-.0038,0;3.4664,-.0011,0;2.3856,2.3732,0;-3.467,1.995,0;3.4709,-4.0063,0;.8646,-1.5025,0;-1.7379,3.0001,0;5.2037,-2.9998,0;0,3.0104,0;1.727,-3.0114,0;3.4753,-5.0062,0;1.7328,-.0038,0;-2.5995,1.4976,0;0,-.5,0;4.7644,-1.2517,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;2.9664,-.0011,0;3.9664,-.0011,0;3.4663,.4989,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-3.2183,2.4288,0;-3.9008,2.2438,0;-3.7158,1.5613,0;2.9709,-4.0085,0;3.9708,-4.004,0;5.2051,-3.4998,0;-.433,3.2604,0;1.2936,-2.7621,0;3.0434,-5.2582,0;
Duplicates	ChEBI192556
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192556.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192556.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192556.sdf