CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192547 (106104)

Formula C₁₈H₁₇O₇

MW 345.33

InChIKey COUKTHZXLGYKPK-HYZTUMKWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.9544

PSA 124.29

MR 90.7348

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.89884

PM7_Total_Energy_ev -4510.60421

PM7_Electronic_Energy_ev -32750.22495

PM7_Dipole_Debye 23.92301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.511

PM7_LUMO_Energy_ev 1.426

PM7_COSMO_Area_square_ang 342.62

PM7_COSMO_Volue_cubic_ang 386.72

PM7_Electron_Affinity_ev -1.426

PM7_Ionization_Energy_ev 5.511

PM7_Energy_Gap_ev 6.937

PM7_Global_Hardness_ev 3.4685

PM7_Global_Softness_ev 0.2883090673201672

PM7_Chemical_Potential_ev -2.0425

PM7_Electronigativity_ev 2.0425

PM7_Back_Donation_Energy_ev -0.867125

PM7_Electrophilicity_ev 0.6013847844889721

OPENEYE_Name 4-(2,4-dihydroxy-3,6-dimethyl-benzoyl)oxy-2-hydroxy-3,6-dimethyl-benzoate

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

Canonical_SMILES Cc1c(OC(=O)c2c(C)cc(c(c2O)C)O)cc(c(c1O)C(=O)O)C

InChI 1/C18H18O7/c1-7-5-11(19)9(3)15(20)14(7)18(24)25-12-6-8(2)13(17(22)23)16(21)10(12)4/h5-6,19-21H,1-4H3,(H,22,23)/p-1/fC18H17O7/q-1

InChI_3D 1S/C18H18O7/c1-7-5-11(19)9(3)15(20)14(7)18(24)25-12-6-8(2)13(17(22)23)16(21)10(12)4/h5-6,19-21H,1-4H3,(H,22,23)

AuxInfo 1/1/N:16,15,17,18,2,1,6,5,7,8,9,10,3,4,12,11,13,14,22,24,23,19,20,21,25/E:(22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;;;s2d7;s1d8;d3s8;d4s7;s3;s4;s5;s6;s7;s8;s13;d13;d14;s9;s11;s12;s10s14;s1;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;s24;/rC:;3.4575,-3.0115,0;-.8675,1.5027,0;2.5966,-1.505,0;-.8675,.4975,0;2.5922,-2.5102,0;4.3316,-1.5126,0;.8675,1.5027,0;4.3272,-2.5178,0;.8675,.4975,0;0,2.0104,0;3.4664,-1.0011,0;-1.735,2.0001,0;1.7313,-1.0038,0;-1.7328,-.0038,0;1.7247,-3.0076,0;5.2013,-1.019,0;2.3856,2.3732,0;-2.5995,1.4976,0;-1.7379,3.0001,0;.8646,-1.5025,0;5.1903,-3.0229,0;0,3.0104,0;3.4708,-.0011,0;1.7328,-.0038,0;0,-.5,0;3.4553,-3.5115,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;1.9734,-3.4414,0;1.291,-3.2564,0;1.476,-2.5739,0;4.9545,-.5842,0;5.4481,-1.4539,0;5.6361,-.7722,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.6248,-2.7754,0;-.433,3.2604,0;3.0389,.2508,0;

Duplicates ChEBI192547

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192547.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192547.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192547.sdf

Formula	C₁₈H₁₇O₇
MW	345.33
InChIKey	COUKTHZXLGYKPK-HYZTUMKWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.9544
PSA	124.29
MR	90.7348
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.89884
PM7_Total_Energy_ev	-4510.60421
PM7_Electronic_Energy_ev	-32750.22495
PM7_Dipole_Debye	23.92301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.511
PM7_LUMO_Energy_ev	1.426
PM7_COSMO_Area_square_ang	342.62
PM7_COSMO_Volue_cubic_ang	386.72
PM7_Electron_Affinity_ev	-1.426
PM7_Ionization_Energy_ev	5.511
PM7_Energy_Gap_ev	6.937
PM7_Global_Hardness_ev	3.4685
PM7_Global_Softness_ev	0.2883090673201672
PM7_Chemical_Potential_ev	-2.0425
PM7_Electronigativity_ev	2.0425
PM7_Back_Donation_Energy_ev	-0.867125
PM7_Electrophilicity_ev	0.6013847844889721
OPENEYE_Name	4-(2,4-dihydroxy-3,6-dimethyl-benzoyl)oxy-2-hydroxy-3,6-dimethyl-benzoate
SMILES	c1c(c(c(c(c1OC(=O)c2c(cc(c(c2O)C)O)C)C)O)C(=O)[O-])C
Canonical_SMILES	Cc1c(OC(=O)c2c(C)cc(c(c2O)C)O)cc(c(c1O)C(=O)O)C
InChI	1/C18H18O7/c1-7-5-11(19)9(3)15(20)14(7)18(24)25-12-6-8(2)13(17(22)23)16(21)10(12)4/h5-6,19-21H,1-4H3,(H,22,23)/p-1/fC18H17O7/q-1
InChI_3D	1S/C18H18O7/c1-7-5-11(19)9(3)15(20)14(7)18(24)25-12-6-8(2)13(17(22)23)16(21)10(12)4/h5-6,19-21H,1-4H3,(H,22,23)
AuxInfo	1/1/N:16,15,17,18,2,1,6,5,7,8,9,10,3,4,12,11,13,14,22,24,23,19,20,21,25/E:(22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;;;s2d7;s1d8;d3s8;d4s7;s3;s4;s5;s6;s7;s8;s13;d13;d14;s9;s11;s12;s10s14;s1;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;s24;/rC:;3.4575,-3.0115,0;-.8675,1.5027,0;2.5966,-1.505,0;-.8675,.4975,0;2.5922,-2.5102,0;4.3316,-1.5126,0;.8675,1.5027,0;4.3272,-2.5178,0;.8675,.4975,0;0,2.0104,0;3.4664,-1.0011,0;-1.735,2.0001,0;1.7313,-1.0038,0;-1.7328,-.0038,0;1.7247,-3.0076,0;5.2013,-1.019,0;2.3856,2.3732,0;-2.5995,1.4976,0;-1.7379,3.0001,0;.8646,-1.5025,0;5.1903,-3.0229,0;0,3.0104,0;3.4708,-.0011,0;1.7328,-.0038,0;0,-.5,0;3.4553,-3.5115,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;1.9734,-3.4414,0;1.291,-3.2564,0;1.476,-2.5739,0;4.9545,-.5842,0;5.4481,-1.4539,0;5.6361,-.7722,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.6248,-2.7754,0;-.433,3.2604,0;3.0389,.2508,0;
Duplicates	ChEBI192547
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192547.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192547.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192547.sdf