CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192549 (106106)

Formula C₁₈H₁₇O₈

MW 361.33

InChIKey OWDMCBYTWXMTNI-XFIGCZIPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.1383

PSA 144.52

MR 91.8966

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -362.77222

PM7_Total_Energy_ev -4805.56793

PM7_Electronic_Energy_ev -35160.41845

PM7_Dipole_Debye 25.10986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.512

PM7_LUMO_Energy_ev 1.343

PM7_COSMO_Area_square_ang 352.58

PM7_COSMO_Volue_cubic_ang 398.83

PM7_Electron_Affinity_ev -1.343

PM7_Ionization_Energy_ev 5.512

PM7_Energy_Gap_ev 6.855

PM7_Global_Hardness_ev 3.4275

PM7_Global_Softness_ev 0.29175784099197666

PM7_Chemical_Potential_ev -2.0845

PM7_Electronigativity_ev 2.0845

PM7_Back_Donation_Energy_ev -0.856875

PM7_Electrophilicity_ev 0.6338643690736688

OPENEYE_Name 4-[2,4-dihydroxy-3-(hydroxymethyl)-6-methyl-benzoyl]oxy-2-hydroxy-3,6-dimethyl-benzoate

SMILES c1c(c(c(c(c1OC(=O)c2c(cc(c(c2O)CO)O)C)C)O)C(=O)[O-])C

Canonical_SMILES OCc1c(O)cc(c(c1O)C(=O)Oc1cc(C)c(c(c1C)O)C(=O)O)C

InChI 1/C18H18O8/c1-7-4-11(20)10(6-19)16(22)14(7)18(25)26-12-5-8(2)13(17(23)24)15(21)9(12)3/h4-5,19-22H,6H2,1-3H3,(H,23,24)/p-1/fC18H17O8/q-1

InChI_3D 1S/C18H18O8/c1-7-4-11(20)10(6-19)16(22)14(7)18(25)26-12-5-8(2)13(17(23)24)15(21)9(12)3/h4-5,19-22H,6H2,1-3H3,(H,23,24)

AuxInfo 1/1/N:16,15,17,2,1,18,6,5,7,8,10,9,3,4,11,12,13,14,25,22,23,24,19,20,21,26/E:(23,24)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;;;s1d7;s2d8;d3s7;d4s8;s3;s4;s5;s6;s7;s8;s13;d13;d14;s10;s11;s12;s18;s9s14;s1;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;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;-1.735,2.0001,0;1.7313,-1.0038,0;-1.7328,-.0038,0;3.4664,-.0011,0;2.3856,2.3732,0;3.4709,-4.0063,0;-2.5995,1.4976,0;-1.7379,3.0001,0;.8646,-1.5025,0;5.2037,-2.9998,0;0,3.0104,0;1.727,-3.0114,0;3.4753,-5.0062,0;1.7328,-.0038,0;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;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 ChEBI192549

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192549.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192549.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192549.sdf

Formula	C₁₈H₁₇O₈
MW	361.33
InChIKey	OWDMCBYTWXMTNI-XFIGCZIPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.1383
PSA	144.52
MR	91.8966
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-362.77222
PM7_Total_Energy_ev	-4805.56793
PM7_Electronic_Energy_ev	-35160.41845
PM7_Dipole_Debye	25.10986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.512
PM7_LUMO_Energy_ev	1.343
PM7_COSMO_Area_square_ang	352.58
PM7_COSMO_Volue_cubic_ang	398.83
PM7_Electron_Affinity_ev	-1.343
PM7_Ionization_Energy_ev	5.512
PM7_Energy_Gap_ev	6.855
PM7_Global_Hardness_ev	3.4275
PM7_Global_Softness_ev	0.29175784099197666
PM7_Chemical_Potential_ev	-2.0845
PM7_Electronigativity_ev	2.0845
PM7_Back_Donation_Energy_ev	-0.856875
PM7_Electrophilicity_ev	0.6338643690736688
OPENEYE_Name	4-[2,4-dihydroxy-3-(hydroxymethyl)-6-methyl-benzoyl]oxy-2-hydroxy-3,6-dimethyl-benzoate
SMILES	c1c(c(c(c(c1OC(=O)c2c(cc(c(c2O)CO)O)C)C)O)C(=O)[O-])C
Canonical_SMILES	OCc1c(O)cc(c(c1O)C(=O)Oc1cc(C)c(c(c1C)O)C(=O)O)C
InChI	1/C18H18O8/c1-7-4-11(20)10(6-19)16(22)14(7)18(25)26-12-5-8(2)13(17(23)24)15(21)9(12)3/h4-5,19-22H,6H2,1-3H3,(H,23,24)/p-1/fC18H17O8/q-1
InChI_3D	1S/C18H18O8/c1-7-4-11(20)10(6-19)16(22)14(7)18(25)26-12-5-8(2)13(17(23)24)15(21)9(12)3/h4-5,19-22H,6H2,1-3H3,(H,23,24)
AuxInfo	1/1/N:16,15,17,2,1,18,6,5,7,8,10,9,3,4,11,12,13,14,25,22,23,24,19,20,21,26/E:(23,24)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;;;s1d7;s2d8;d3s7;d4s8;s3;s4;s5;s6;s7;s8;s13;d13;d14;s10;s11;s12;s18;s9s14;s1;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;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;-1.735,2.0001,0;1.7313,-1.0038,0;-1.7328,-.0038,0;3.4664,-.0011,0;2.3856,2.3732,0;3.4709,-4.0063,0;-2.5995,1.4976,0;-1.7379,3.0001,0;.8646,-1.5025,0;5.2037,-2.9998,0;0,3.0104,0;1.727,-3.0114,0;3.4753,-5.0062,0;1.7328,-.0038,0;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;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	ChEBI192549
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192549.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192549.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192549.sdf