CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197143_s0 (2539996)

Formula C₁₇H₂₂O₃

MW 274.36

InChIKey QHEDDTXFYBSAHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.518

PSA 35.53

MR 79

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.58714

PM7_Total_Energy_ev -3269.92916

PM7_Electronic_Energy_ev -25472.25392

PM7_Dipole_Debye 2.88166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.542

PM7_LUMO_Energy_ev 0.177

PM7_COSMO_Area_square_ang 288.47

PM7_COSMO_Volue_cubic_ang 358.2

PM7_Electron_Affinity_ev -0.177

PM7_Ionization_Energy_ev 9.542

PM7_Energy_Gap_ev 9.719

PM7_Global_Hardness_ev 4.8595

PM7_Global_Softness_ev 0.20578248791027884

PM7_Chemical_Potential_ev -4.6825

PM7_Electronigativity_ev 4.6825

PM7_Back_Donation_Energy_ev -1.214875

PM7_Electrophilicity_ev 2.2559734797818707

OPENEYE_Name (2~{S},3~{S},6~{R})-3-(1,1-dimethylallyl)-2-methoxy-6-phenyl-tetrahydropyran-4-one

SMILES c1ccc(cc1)C2CC(=O)C(C(O2)OC)C(C=C)(C)C

Canonical_SMILES CO[C@H]1O[C@H](CC(=O)[C@H]1C(C=C)(C)C)c1ccccc1

InChI 1/C17H22O3/c1-5-17(2,3)15-13(18)11-14(20-16(15)19-4)12-9-7-6-8-10-12/h5-10,14-16H,1,11H2,2-4H3

InChI_3D 1S/C17H22O3/c1-5-17(2,3)15-13(18)11-14(20-16(15)19-4)12-9-7-6-8-10-12/h5-10,14-16H,1,11H2,2-4H3/t14-,15-,16+/m1/s1

AuxInfo 1/0/N:8,14,15,16,9,1,2,3,4,5,10,6,7,11,12,13,17,18,20,19/E:(2,3)(7,8)(9,10)/rA:42cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;s7;s6s10;s7;s12;;;;s9s12s14s15;d7;s11s13;s13s16;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-1.9082,4.3275,0;-.9222,4.1606,0;-2.5503,3.5607,0;-.5747,3.2173,0;-2.2027,2.6175,0;-1.2132,2.441,0;;3.7033,-.5282,0;2.7639,-.1853,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;3.5762,.9724,0;2.4185,1.7847,0;1.8182,4.0831,0;2.5912,.7997,0;0,-1,0;0,2.0104,0;1.4725,3.1448,0;-2.0811,4.7966,0;-.6029,4.5453,0;-3.0429,3.6463,0;-.0817,3.1339,0;-2.5238,2.2342,0;3.7896,-1.0207,0;4.0866,-.2072,0;2.3806,-.5063,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;1.0376,.0273,0;1.3597,1.4149,0;3.4898,1.4649,0;3.6625,.4799,0;4.0687,1.0588,0;1.926,1.6983,0;2.911,1.871,0;2.3322,2.2772,0;1.349,4.256,0;2.2874,3.9103,0;1.9911,4.5523,0;

Duplicates CHEMBL5197143_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197143_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197143_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197143_s0.sdf

Formula	C₁₇H₂₂O₃
MW	274.36
InChIKey	QHEDDTXFYBSAHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.518
PSA	35.53
MR	79
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.58714
PM7_Total_Energy_ev	-3269.92916
PM7_Electronic_Energy_ev	-25472.25392
PM7_Dipole_Debye	2.88166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.542
PM7_LUMO_Energy_ev	0.177
PM7_COSMO_Area_square_ang	288.47
PM7_COSMO_Volue_cubic_ang	358.2
PM7_Electron_Affinity_ev	-0.177
PM7_Ionization_Energy_ev	9.542
PM7_Energy_Gap_ev	9.719
PM7_Global_Hardness_ev	4.8595
PM7_Global_Softness_ev	0.20578248791027884
PM7_Chemical_Potential_ev	-4.6825
PM7_Electronigativity_ev	4.6825
PM7_Back_Donation_Energy_ev	-1.214875
PM7_Electrophilicity_ev	2.2559734797818707
OPENEYE_Name	(2~{S},3~{S},6~{R})-3-(1,1-dimethylallyl)-2-methoxy-6-phenyl-tetrahydropyran-4-one
SMILES	c1ccc(cc1)C2CC(=O)C(C(O2)OC)C(C=C)(C)C
Canonical_SMILES	CO[C@H]1O[C@H](CC(=O)[C@H]1C(C=C)(C)C)c1ccccc1
InChI	1/C17H22O3/c1-5-17(2,3)15-13(18)11-14(20-16(15)19-4)12-9-7-6-8-10-12/h5-10,14-16H,1,11H2,2-4H3
InChI_3D	1S/C17H22O3/c1-5-17(2,3)15-13(18)11-14(20-16(15)19-4)12-9-7-6-8-10-12/h5-10,14-16H,1,11H2,2-4H3/t14-,15-,16+/m1/s1
AuxInfo	1/0/N:8,14,15,16,9,1,2,3,4,5,10,6,7,11,12,13,17,18,20,19/E:(2,3)(7,8)(9,10)/rA:42cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;s7;s6s10;s7;s12;;;;s9s12s14s15;d7;s11s13;s13s16;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-1.9082,4.3275,0;-.9222,4.1606,0;-2.5503,3.5607,0;-.5747,3.2173,0;-2.2027,2.6175,0;-1.2132,2.441,0;;3.7033,-.5282,0;2.7639,-.1853,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;3.5762,.9724,0;2.4185,1.7847,0;1.8182,4.0831,0;2.5912,.7997,0;0,-1,0;0,2.0104,0;1.4725,3.1448,0;-2.0811,4.7966,0;-.6029,4.5453,0;-3.0429,3.6463,0;-.0817,3.1339,0;-2.5238,2.2342,0;3.7896,-1.0207,0;4.0866,-.2072,0;2.3806,-.5063,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;1.0376,.0273,0;1.3597,1.4149,0;3.4898,1.4649,0;3.6625,.4799,0;4.0687,1.0588,0;1.926,1.6983,0;2.911,1.871,0;2.3322,2.2772,0;1.349,4.256,0;2.2874,3.9103,0;1.9911,4.5523,0;
Duplicates	CHEMBL5197143_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197143_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197143_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197143_s0.sdf