CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194552_s0 (2537167)

Formula C₁₇H₁₆O₅

MW 300.31

InChIKey JCQYABPGSQIMRE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 1.7104

PSA 86.99

MR 79.5018

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.45591

PM7_Total_Energy_ev -3780.11795

PM7_Electronic_Energy_ev -26108.33488

PM7_Dipole_Debye 1.99042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.271

PM7_LUMO_Energy_ev -0.176

PM7_COSMO_Area_square_ang 311.63

PM7_COSMO_Volue_cubic_ang 348.07

PM7_Electron_Affinity_ev 0.176

PM7_Ionization_Energy_ev 9.271

PM7_Energy_Gap_ev 9.095

PM7_Global_Hardness_ev 4.5475

PM7_Global_Softness_ev 0.2199010445299615

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -1.136875

PM7_Electrophilicity_ev 2.45315582737768

OPENEYE_Name (3~{S},4~{R},5~{S})-3-hydroxy-4-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]tetrahydrofuran-2-one

SMILES c1cc(ccc1C2C(C(=O)OC2Cc3ccc(cc3)O)O)O

Canonical_SMILES Oc1ccc(cc1)C[C@@H]1OC(=O)[C@H]([C@H]1c1ccc(cc1)O)O

InChI 1/C17H16O5/c18-12-5-1-10(2-6-12)9-14-15(16(20)17(21)22-14)11-3-7-13(19)8-4-11/h1-8,14-16,18-20H,9H2

InChI_3D 1S/C17H16O5/c18-12-5-1-10(2-6-12)9-14-15(16(20)17(21)22-14)11-3-7-13(19)8-4-11/h1-8,14-16,18-20H,9H2/t14-,15-,16-/m0/s1

AuxInfo 1/0/N:3,4,1,2,7,8,5,6,17,10,9,12,11,16,14,15,13,21,20,22,18,19/E:(1,2)(3,4)(5,6)(7,8)/rA:38cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s13s14;s14;s10s16;d13;s13s16;s11;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s17;s17;s20;s21;s22;/rC:2.3794,.3774,0;2.0159,-1.3191,0;1.1877,4.197,0;2.6894,3.3279,0;3.3623,.1669,0;2.9988,-1.5296,0;1.6913,5.067,0;3.1929,4.1979,0;1.7112,-.3666,0;1.6893,3.3319,0;3.677,-.7877,0;2.6964,5.0719,0;-1.308,.9518,0;;-1.0015,0,0;.3118,.9518,0;1.1884,2.4664,0;-2.2592,1.2604,0;-.5007,1.5426,0;4.6548,-.9972,0;3.1973,5.9374,0;-.8201,-1.7406,0;2.2249,.853,0;1.6802,-1.6896,0;.6877,4.1968,0;2.9383,2.8943,0;3.6963,.5389,0;3.1511,-2.0059,0;1.4404,5.4996,0;3.6929,4.1959,0;-.0527,-.4972,0;-1.4908,-.1031,0;.7682,.7476,0;1.6212,2.216,0;.7557,2.7169,0;4.9899,-.6262,0;2.9478,6.3707,0;-1.2249,-2.0341,0;

Duplicates CHEMBL5194552_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194552_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194552_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194552_s0.sdf

Formula	C₁₇H₁₆O₅
MW	300.31
InChIKey	JCQYABPGSQIMRE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	1.7104
PSA	86.99
MR	79.5018
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.45591
PM7_Total_Energy_ev	-3780.11795
PM7_Electronic_Energy_ev	-26108.33488
PM7_Dipole_Debye	1.99042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.271
PM7_LUMO_Energy_ev	-0.176
PM7_COSMO_Area_square_ang	311.63
PM7_COSMO_Volue_cubic_ang	348.07
PM7_Electron_Affinity_ev	0.176
PM7_Ionization_Energy_ev	9.271
PM7_Energy_Gap_ev	9.095
PM7_Global_Hardness_ev	4.5475
PM7_Global_Softness_ev	0.2199010445299615
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-1.136875
PM7_Electrophilicity_ev	2.45315582737768
OPENEYE_Name	(3~{S},4~{R},5~{S})-3-hydroxy-4-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]tetrahydrofuran-2-one
SMILES	c1cc(ccc1C2C(C(=O)OC2Cc3ccc(cc3)O)O)O
Canonical_SMILES	Oc1ccc(cc1)C[C@@H]1OC(=O)[C@H]([C@H]1c1ccc(cc1)O)O
InChI	1/C17H16O5/c18-12-5-1-10(2-6-12)9-14-15(16(20)17(21)22-14)11-3-7-13(19)8-4-11/h1-8,14-16,18-20H,9H2
InChI_3D	1S/C17H16O5/c18-12-5-1-10(2-6-12)9-14-15(16(20)17(21)22-14)11-3-7-13(19)8-4-11/h1-8,14-16,18-20H,9H2/t14-,15-,16-/m0/s1
AuxInfo	1/0/N:3,4,1,2,7,8,5,6,17,10,9,12,11,16,14,15,13,21,20,22,18,19/E:(1,2)(3,4)(5,6)(7,8)/rA:38cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s13s14;s14;s10s16;d13;s13s16;s11;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s17;s17;s20;s21;s22;/rC:2.3794,.3774,0;2.0159,-1.3191,0;1.1877,4.197,0;2.6894,3.3279,0;3.3623,.1669,0;2.9988,-1.5296,0;1.6913,5.067,0;3.1929,4.1979,0;1.7112,-.3666,0;1.6893,3.3319,0;3.677,-.7877,0;2.6964,5.0719,0;-1.308,.9518,0;;-1.0015,0,0;.3118,.9518,0;1.1884,2.4664,0;-2.2592,1.2604,0;-.5007,1.5426,0;4.6548,-.9972,0;3.1973,5.9374,0;-.8201,-1.7406,0;2.2249,.853,0;1.6802,-1.6896,0;.6877,4.1968,0;2.9383,2.8943,0;3.6963,.5389,0;3.1511,-2.0059,0;1.4404,5.4996,0;3.6929,4.1959,0;-.0527,-.4972,0;-1.4908,-.1031,0;.7682,.7476,0;1.6212,2.216,0;.7557,2.7169,0;4.9899,-.6262,0;2.9478,6.3707,0;-1.2249,-2.0341,0;
Duplicates	CHEMBL5194552_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194552_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194552_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194552_s0.sdf