CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105027 (5232)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey XYQLQBYTZWQXBU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.4713

PSA 38.69

MR 94.586

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.99545

PM7_Total_Energy_ev -3748.03494

PM7_Electronic_Energy_ev -32291.4529

PM7_Dipole_Debye 2.26366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.384

PM7_LUMO_Energy_ev 0.159

PM7_COSMO_Area_square_ang 341.03

PM7_COSMO_Volue_cubic_ang 413.56

PM7_Electron_Affinity_ev -0.159

PM7_Ionization_Energy_ev 8.384

PM7_Energy_Gap_ev 8.543

PM7_Global_Hardness_ev 4.2715

PM7_Global_Softness_ev 0.23410979749502517

PM7_Chemical_Potential_ev -4.1125

PM7_Electronigativity_ev 4.1125

PM7_Back_Donation_Energy_ev -1.067875

PM7_Electrophilicity_ev 1.979709264895236

OPENEYE_Name 4,6-di~{tert}-butylspiro[3~{H}-benzofuran-2,4'-tetrahydropyran]-5-ol

SMILES c1c(c(c(c2c1OC3(C2)CCOCC3)C(C)(C)C)O)C(C)(C)C

Canonical_SMILES Oc1c(c2CC3(Oc2cc1C(C)(C)C)CCOCC3)C(C)(C)C

InChI 1/C20H30O3/c1-18(2,3)14-11-15-13(16(17(14)21)19(4,5)6)12-20(23-15)7-9-22-10-8-20/h11,21H,7-10,12H2,1-6H3

InChI_3D 1S/C20H30O3/c1-18(2,3)14-11-15-13(16(17(14)21)19(4,5)6)12-20(23-15)7-9-22-10-8-20/h11,21H,7-10,12H2,1-6H3

AuxInfo 1/0/N:13,14,15,16,17,18,8,9,10,11,1,7,2,3,5,4,6,19,20,12,23,22,21/E:(1,2,3)(4,5,6)(7,8)(9,10)/rA:53nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s2;;;s8;s9;s7s8s9;;;;;;;s3s13s14s15;s4s16s17s18;s5s12;s10s11;s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;/rC:-4.4414,-.9778,0;-3.5581,.5304,0;-5.309,-.471,0;-4.4312,1.0428,0;-3.5649,-.4846,0;-5.3039,.5392,0;-2.5907,.8375,0;-1.5077,-.864,0;-1.5077,.8778,0;-.5077,-.8672,0;-.5001,.8726,0;-2.0078,.0085,0;-7.3246,-.4698,0;-6.3333,-2.2069,0;-7.6975,-1.8339,0;-3.4248,2.7891,0;-5.4248,2.7965,0;-4.4211,3.7928,0;-6.829,-1.3383,0;-4.4248,2.7928,0;-2.6016,-.8047,0;;-6.1686,1.0415,0;-4.4454,-1.4778,0;-2.7896,1.2962,0;-2.1546,1.082,0;-1.4224,-1.3567,0;-1.9781,-1.0335,0;-1.9774,1.0491,0;-1.4194,1.3699,0;-.0387,-1.0406,0;-.5966,-1.3592,0;-.5847,1.3654,0;-.0296,1.0418,0;-6.8903,-.222,0;-7.7588,-.7176,0;-7.5724,-.0355,0;-6.7676,-2.4547,0;-5.8991,-1.9591,0;-6.0855,-2.6411,0;-7.9453,-1.3997,0;-7.4497,-2.2682,0;-8.1318,-2.0817,0;-3.4266,2.2891,0;-3.423,3.2891,0;-2.9248,2.7873,0;-5.4229,3.2964,0;-5.4266,2.2965,0;-5.9248,2.7983,0;-3.9211,3.7909,0;-4.9211,3.7946,0;-4.4193,4.2928,0;-6.6023,.7926,0;

Duplicates CHEMBL105027

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105027.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105027.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105027.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	XYQLQBYTZWQXBU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.4713
PSA	38.69
MR	94.586
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.99545
PM7_Total_Energy_ev	-3748.03494
PM7_Electronic_Energy_ev	-32291.4529
PM7_Dipole_Debye	2.26366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.384
PM7_LUMO_Energy_ev	0.159
PM7_COSMO_Area_square_ang	341.03
PM7_COSMO_Volue_cubic_ang	413.56
PM7_Electron_Affinity_ev	-0.159
PM7_Ionization_Energy_ev	8.384
PM7_Energy_Gap_ev	8.543
PM7_Global_Hardness_ev	4.2715
PM7_Global_Softness_ev	0.23410979749502517
PM7_Chemical_Potential_ev	-4.1125
PM7_Electronigativity_ev	4.1125
PM7_Back_Donation_Energy_ev	-1.067875
PM7_Electrophilicity_ev	1.979709264895236
OPENEYE_Name	4,6-di~{tert}-butylspiro[3~{H}-benzofuran-2,4'-tetrahydropyran]-5-ol
SMILES	c1c(c(c(c2c1OC3(C2)CCOCC3)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	Oc1c(c2CC3(Oc2cc1C(C)(C)C)CCOCC3)C(C)(C)C
InChI	1/C20H30O3/c1-18(2,3)14-11-15-13(16(17(14)21)19(4,5)6)12-20(23-15)7-9-22-10-8-20/h11,21H,7-10,12H2,1-6H3
InChI_3D	1S/C20H30O3/c1-18(2,3)14-11-15-13(16(17(14)21)19(4,5)6)12-20(23-15)7-9-22-10-8-20/h11,21H,7-10,12H2,1-6H3
AuxInfo	1/0/N:13,14,15,16,17,18,8,9,10,11,1,7,2,3,5,4,6,19,20,12,23,22,21/E:(1,2,3)(4,5,6)(7,8)(9,10)/rA:53nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s2;;;s8;s9;s7s8s9;;;;;;;s3s13s14s15;s4s16s17s18;s5s12;s10s11;s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;/rC:-4.4414,-.9778,0;-3.5581,.5304,0;-5.309,-.471,0;-4.4312,1.0428,0;-3.5649,-.4846,0;-5.3039,.5392,0;-2.5907,.8375,0;-1.5077,-.864,0;-1.5077,.8778,0;-.5077,-.8672,0;-.5001,.8726,0;-2.0078,.0085,0;-7.3246,-.4698,0;-6.3333,-2.2069,0;-7.6975,-1.8339,0;-3.4248,2.7891,0;-5.4248,2.7965,0;-4.4211,3.7928,0;-6.829,-1.3383,0;-4.4248,2.7928,0;-2.6016,-.8047,0;;-6.1686,1.0415,0;-4.4454,-1.4778,0;-2.7896,1.2962,0;-2.1546,1.082,0;-1.4224,-1.3567,0;-1.9781,-1.0335,0;-1.9774,1.0491,0;-1.4194,1.3699,0;-.0387,-1.0406,0;-.5966,-1.3592,0;-.5847,1.3654,0;-.0296,1.0418,0;-6.8903,-.222,0;-7.7588,-.7176,0;-7.5724,-.0355,0;-6.7676,-2.4547,0;-5.8991,-1.9591,0;-6.0855,-2.6411,0;-7.9453,-1.3997,0;-7.4497,-2.2682,0;-8.1318,-2.0817,0;-3.4266,2.2891,0;-3.423,3.2891,0;-2.9248,2.7873,0;-5.4229,3.2964,0;-5.4266,2.2965,0;-5.9248,2.7983,0;-3.9211,3.7909,0;-4.9211,3.7946,0;-4.4193,4.2928,0;-6.6023,.7926,0;
Duplicates	CHEMBL105027
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105027.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105027.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105027.sdf