CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106843_s0_p0 (7261)

Formula C₁₈H₂₅NO₂

MW 287.4

InChIKey HZNPCOWQXODWBL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 2.4445

PSA 40.54

MR 86.5878

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.18095

PM7_Total_Energy_ev -3323.73776

PM7_Electronic_Energy_ev -26456.66342

PM7_Dipole_Debye 1.32807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev 0.298

PM7_COSMO_Area_square_ang 319.33

PM7_COSMO_Volue_cubic_ang 397.28

PM7_Electron_Affinity_ev -0.298

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 9.134

PM7_Global_Hardness_ev 4.567

PM7_Global_Softness_ev 0.21896211955331726

PM7_Chemical_Potential_ev -4.269

PM7_Electronigativity_ev 4.269

PM7_Back_Donation_Energy_ev -1.14175

PM7_Electrophilicity_ev 1.9952223560324065

OPENEYE_Name (3~{R})-9-(dimethylamino)-3-hydroxy-2-methyl-3-phenyl-non-7-yn-4-one

SMILES C(#CCN(C)C)CCC(=O)C(c1ccccc1)(C(C)C)O

Canonical_SMILES CC([C@@](c1ccccc1)(C(=O)CCC#CCN(C)C)O)C

InChI 1/C18H25NO2/c1-15(2)18(21,16-11-7-5-8-12-16)17(20)13-9-6-10-14-19(3)4/h5,7-8,11-12,15,21H,9,13-14H2,1-4H3

InChI_3D 1S/C18H25NO2/c1-15(2)18(21,16-11-7-5-8-12-16)17(20)13-9-6-10-14-19(3)4/h5,7-8,11-12,15,21H,9,13-14H2,1-4H3/t18-/m1/s1

AuxInfo 1/0/N:10,11,12,13,3,1,4,5,14,2,6,7,16,15,17,8,9,18,19,20,21/E:(1,2)(3,4)(7,8)(11,12)/rA:46cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;;;s1;s2;s9s14;s10s11;s8s9s17;s12s13s15;d9;s18;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;/rC:2.5,6.3585,0;3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,3.7604,0;-1,4.7604,0;-2,3.7604,0;5,8.9566,0;3.5,9.8226,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;-1,3.7604,0;0,3.7604,0;4,8.9566,0;1.5,2.8944,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.5,4.7604,0;-.5,4.7604,0;-1,5.2604,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;5,8.4566,0;5,9.4566,0;5.5,8.9566,0;3.933,10.0726,0;3.067,9.5726,0;3.25,10.2556,0;1.567,5.7425,0;2.433,5.2425,0;3.933,7.8405,0;3.067,8.3405,0;1.933,4.3764,0;1.067,4.8764,0;-1,3.2604,0;.433,5.0104,0;

Duplicates CHEMBL106843_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106843_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106843_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106843_s0_p0.sdf

Formula	C₁₈H₂₅NO₂
MW	287.4
InChIKey	HZNPCOWQXODWBL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	2.4445
PSA	40.54
MR	86.5878
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.18095
PM7_Total_Energy_ev	-3323.73776
PM7_Electronic_Energy_ev	-26456.66342
PM7_Dipole_Debye	1.32807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	0.298
PM7_COSMO_Area_square_ang	319.33
PM7_COSMO_Volue_cubic_ang	397.28
PM7_Electron_Affinity_ev	-0.298
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	9.134
PM7_Global_Hardness_ev	4.567
PM7_Global_Softness_ev	0.21896211955331726
PM7_Chemical_Potential_ev	-4.269
PM7_Electronigativity_ev	4.269
PM7_Back_Donation_Energy_ev	-1.14175
PM7_Electrophilicity_ev	1.9952223560324065
OPENEYE_Name	(3~{R})-9-(dimethylamino)-3-hydroxy-2-methyl-3-phenyl-non-7-yn-4-one
SMILES	C(#CCN(C)C)CCC(=O)C(c1ccccc1)(C(C)C)O
Canonical_SMILES	CC([C@@](c1ccccc1)(C(=O)CCC#CCN(C)C)O)C
InChI	1/C18H25NO2/c1-15(2)18(21,16-11-7-5-8-12-16)17(20)13-9-6-10-14-19(3)4/h5,7-8,11-12,15,21H,9,13-14H2,1-4H3
InChI_3D	1S/C18H25NO2/c1-15(2)18(21,16-11-7-5-8-12-16)17(20)13-9-6-10-14-19(3)4/h5,7-8,11-12,15,21H,9,13-14H2,1-4H3/t18-/m1/s1
AuxInfo	1/0/N:10,11,12,13,3,1,4,5,14,2,6,7,16,15,17,8,9,18,19,20,21/E:(1,2)(3,4)(7,8)(11,12)/rA:46cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;;;s1;s2;s9s14;s10s11;s8s9s17;s12s13s15;d9;s18;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;/rC:2.5,6.3585,0;3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,3.7604,0;-1,4.7604,0;-2,3.7604,0;5,8.9566,0;3.5,9.8226,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;-1,3.7604,0;0,3.7604,0;4,8.9566,0;1.5,2.8944,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.5,4.7604,0;-.5,4.7604,0;-1,5.2604,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;5,8.4566,0;5,9.4566,0;5.5,8.9566,0;3.933,10.0726,0;3.067,9.5726,0;3.25,10.2556,0;1.567,5.7425,0;2.433,5.2425,0;3.933,7.8405,0;3.067,8.3405,0;1.933,4.3764,0;1.067,4.8764,0;-1,3.2604,0;.433,5.0104,0;
Duplicates	CHEMBL106843_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106843_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106843_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106843_s0_p0.sdf