CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191395_t0 (105217)

Formula C₁₉H₁₆O₇

MW 356.33

InChIKey AEKPZNDJHWFONI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.0782

PSA 113.29

MR 91.1668

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.58409

PM7_Total_Energy_ev -4615.54984

PM7_Electronic_Energy_ev -35026.11564

PM7_Dipole_Debye 3.83008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 341.71

PM7_COSMO_Volue_cubic_ang 407.5

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -5.0945

PM7_Electronigativity_ev 5.0945

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 3.1138488602279546

OPENEYE_Name methyl (2~{S})-4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxo-furan-2-carboxylate

SMILES c1cc(ccc1C2=C(C(=O)OC2(C(=O)OC)Cc3ccc(cc3)O)O)O

Canonical_SMILES COC(=O)[C@@]1(Cc2ccc(cc2)O)OC(=O)C(=C1c1ccc(cc1)O)O

InChI 1/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,20-22H,10H2,1H3

InChI_3D 1S/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,20-22H,10H2,1H3/t19-/m0/s1

AuxInfo 1/0/N:18,3,4,1,2,7,8,5,6,19,10,9,12,11,13,14,15,16,17,24,23,25,20,21,26,22/E:(2,3)(4,5)(6,7)(8,9)/rA:42cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;d13;s14;;s13s16;;s10s17;d15;d16;s15s17;s11;s12;s14;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s23;s24;s25;/rC:2.0213,-1.3108,0;.6164,-2.3289,0;1.1877,4.197,0;2.6894,3.3279,0;2.6111,-2.1247,0;1.2063,-3.1429,0;1.6913,5.067,0;3.1929,4.1979,0;1.0269,-1.417,0;1.6893,3.3319,0;2.2066,-3.0449,0;2.6964,5.0719,0;;-1.0015,0,0;-1.308,.9518,0;1.2246,.5435,0;.3118,.9518,0;2.9475,.7215,0;1.1884,2.4664,0;-2.2592,1.2604,0;1.3274,-.4512,0;-.5007,1.5426,0;2.7934,-3.8546,0;3.1973,5.9374,0;-1.5903,-.8082,0;2.0347,1.1299,0;2.2245,-.854,0;.119,-2.3799,0;.6877,4.1968,0;2.9383,2.8943,0;3.1083,-2.0716,0;1.001,-3.5988,0;1.4404,5.4996,0;3.6929,4.1959,0;3.1517,1.1779,0;3.4039,.5174,0;2.7433,.2651,0;1.6212,2.216,0;.7557,2.7169,0;3.2908,-3.803,0;2.9478,6.3707,0;-1.3876,-1.2653,0;

Duplicates ChEBI191395_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191395_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191395_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191395_t0.sdf

Formula	C₁₉H₁₆O₇
MW	356.33
InChIKey	AEKPZNDJHWFONI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.0782
PSA	113.29
MR	91.1668
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.58409
PM7_Total_Energy_ev	-4615.54984
PM7_Electronic_Energy_ev	-35026.11564
PM7_Dipole_Debye	3.83008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	341.71
PM7_COSMO_Volue_cubic_ang	407.5
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-5.0945
PM7_Electronigativity_ev	5.0945
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	3.1138488602279546
OPENEYE_Name	methyl (2~{S})-4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxo-furan-2-carboxylate
SMILES	c1cc(ccc1C2=C(C(=O)OC2(C(=O)OC)Cc3ccc(cc3)O)O)O
Canonical_SMILES	COC(=O)[C@@]1(Cc2ccc(cc2)O)OC(=O)C(=C1c1ccc(cc1)O)O
InChI	1/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,20-22H,10H2,1H3
InChI_3D	1S/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,20-22H,10H2,1H3/t19-/m0/s1
AuxInfo	1/0/N:18,3,4,1,2,7,8,5,6,19,10,9,12,11,13,14,15,16,17,24,23,25,20,21,26,22/E:(2,3)(4,5)(6,7)(8,9)/rA:42cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;d13;s14;;s13s16;;s10s17;d15;d16;s15s17;s11;s12;s14;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s23;s24;s25;/rC:2.0213,-1.3108,0;.6164,-2.3289,0;1.1877,4.197,0;2.6894,3.3279,0;2.6111,-2.1247,0;1.2063,-3.1429,0;1.6913,5.067,0;3.1929,4.1979,0;1.0269,-1.417,0;1.6893,3.3319,0;2.2066,-3.0449,0;2.6964,5.0719,0;;-1.0015,0,0;-1.308,.9518,0;1.2246,.5435,0;.3118,.9518,0;2.9475,.7215,0;1.1884,2.4664,0;-2.2592,1.2604,0;1.3274,-.4512,0;-.5007,1.5426,0;2.7934,-3.8546,0;3.1973,5.9374,0;-1.5903,-.8082,0;2.0347,1.1299,0;2.2245,-.854,0;.119,-2.3799,0;.6877,4.1968,0;2.9383,2.8943,0;3.1083,-2.0716,0;1.001,-3.5988,0;1.4404,5.4996,0;3.6929,4.1959,0;3.1517,1.1779,0;3.4039,.5174,0;2.7433,.2651,0;1.6212,2.216,0;.7557,2.7169,0;3.2908,-3.803,0;2.9478,6.3707,0;-1.3876,-1.2653,0;
Duplicates	ChEBI191395_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191395_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191395_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191395_t0.sdf