CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193286_s0 (2535771)

Formula C₁₉H₂₀O₄

MW 312.36

InChIKey ZQDCTTYBLWOZJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.3729

PSA 55.76

MR 87.9965

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.56236

PM7_Total_Energy_ev -3784.49955

PM7_Electronic_Energy_ev -26699.67752

PM7_Dipole_Debye 4.4841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.316

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 352.46

PM7_COSMO_Volue_cubic_ang 378.78

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 9.316

PM7_Energy_Gap_ev 8.528

PM7_Global_Hardness_ev 4.264

PM7_Global_Softness_ev 0.23452157598499063

PM7_Chemical_Potential_ev -5.052

PM7_Electronigativity_ev 5.052

PM7_Back_Donation_Energy_ev -1.066

PM7_Electrophilicity_ev 2.992812382739212

OPENEYE_Name (3~{S})-3-butyl-6-[(2-hydroxyphenyl)methoxy]-3~{H}-isobenzofuran-1-one

SMILES c1ccc(c(c1)COc2ccc3c(c2)C(=O)OC3CCCC)O

Canonical_SMILES CCCC[C@@H]1OC(=O)c2c1ccc(c2)OCc1ccccc1O

InChI 1/C19H20O4/c1-2-3-8-18-15-10-9-14(11-16(15)19(21)23-18)22-12-13-6-4-5-7-17(13)20/h4-7,9-11,18,20H,2-3,8,12H2,1H3

InChI_3D 1S/C19H20O4/c1-2-3-8-18-15-10-9-14(11-16(15)19(21)23-18)22-12-13-6-4-5-7-17(13)20/h4-7,9-11,18,20H,2-3,8,12H2,1H3/t18-/m0/s1

AuxInfo 1/0/N:15,18,19,1,2,4,5,17,6,3,7,16,10,11,9,8,12,14,13,22,20,23,21/rA:43cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s7;s3d8;d4;s6d7;d5s10;s8;s9;;s10;s14;s15;s17s18;d13;s13s14;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:.0116,-5.0058,0;-.8508,-5.5121,0;.868,.5079,0;.0102,-4.0058,0;-1.7235,-5.0133,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;-.8625,-3.507,0;0,-1.0058,0;-1.7338,-4.0082,0;2.6938,-1.3184,0;2.6938,.311,0;6.1579,2.3111,0;-.8639,-2.507,0;3.5598,.811,0;5.2918,1.811,0;4.4258,1.311,0;3.0028,-2.2695,0;3.2858,-.5036,0;-2.602,-3.512,0;-.8653,-1.507,0;.4457,-5.254,0;-.8479,-6.0121,0;.868,1.0079,0;.4425,-3.7546,0;-2.1546,-5.2665,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;5.9079,2.7441,0;6.4079,1.8781,0;6.5909,2.5611,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;3.3098,1.244,0;3.8098,.378,0;5.5419,1.378,0;5.0418,2.2441,0;4.1758,1.744,0;4.6758,.878,0;-3.0339,-3.7639,0;

Duplicates CHEMBL5193286_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193286_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193286_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193286_s0.sdf

Formula	C₁₉H₂₀O₄
MW	312.36
InChIKey	ZQDCTTYBLWOZJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.3729
PSA	55.76
MR	87.9965
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.56236
PM7_Total_Energy_ev	-3784.49955
PM7_Electronic_Energy_ev	-26699.67752
PM7_Dipole_Debye	4.4841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.316
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	352.46
PM7_COSMO_Volue_cubic_ang	378.78
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	9.316
PM7_Energy_Gap_ev	8.528
PM7_Global_Hardness_ev	4.264
PM7_Global_Softness_ev	0.23452157598499063
PM7_Chemical_Potential_ev	-5.052
PM7_Electronigativity_ev	5.052
PM7_Back_Donation_Energy_ev	-1.066
PM7_Electrophilicity_ev	2.992812382739212
OPENEYE_Name	(3~{S})-3-butyl-6-[(2-hydroxyphenyl)methoxy]-3~{H}-isobenzofuran-1-one
SMILES	c1ccc(c(c1)COc2ccc3c(c2)C(=O)OC3CCCC)O
Canonical_SMILES	CCCC[C@@H]1OC(=O)c2c1ccc(c2)OCc1ccccc1O
InChI	1/C19H20O4/c1-2-3-8-18-15-10-9-14(11-16(15)19(21)23-18)22-12-13-6-4-5-7-17(13)20/h4-7,9-11,18,20H,2-3,8,12H2,1H3
InChI_3D	1S/C19H20O4/c1-2-3-8-18-15-10-9-14(11-16(15)19(21)23-18)22-12-13-6-4-5-7-17(13)20/h4-7,9-11,18,20H,2-3,8,12H2,1H3/t18-/m0/s1
AuxInfo	1/0/N:15,18,19,1,2,4,5,17,6,3,7,16,10,11,9,8,12,14,13,22,20,23,21/rA:43cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s7;s3d8;d4;s6d7;d5s10;s8;s9;;s10;s14;s15;s17s18;d13;s13s14;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:.0116,-5.0058,0;-.8508,-5.5121,0;.868,.5079,0;.0102,-4.0058,0;-1.7235,-5.0133,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;-.8625,-3.507,0;0,-1.0058,0;-1.7338,-4.0082,0;2.6938,-1.3184,0;2.6938,.311,0;6.1579,2.3111,0;-.8639,-2.507,0;3.5598,.811,0;5.2918,1.811,0;4.4258,1.311,0;3.0028,-2.2695,0;3.2858,-.5036,0;-2.602,-3.512,0;-.8653,-1.507,0;.4457,-5.254,0;-.8479,-6.0121,0;.868,1.0079,0;.4425,-3.7546,0;-2.1546,-5.2665,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;5.9079,2.7441,0;6.4079,1.8781,0;6.5909,2.5611,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;3.3098,1.244,0;3.8098,.378,0;5.5419,1.378,0;5.0418,2.2441,0;4.1758,1.744,0;4.6758,.878,0;-3.0339,-3.7639,0;
Duplicates	CHEMBL5193286_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193286_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193286_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193286_s0.sdf