CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106843_s0_p7 (7262)

Formula C₁₈H₂₆NO₂

MW 288.41

InChIKey HZNPCOWQXODWBL-RYTJEDKGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 1.0274

PSA 41.74

MR 87.8455

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.64283

PM7_Total_Energy_ev -3331.22822

PM7_Electronic_Energy_ev -27431.35747

PM7_Dipole_Debye 9.86347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.458

PM7_LUMO_Energy_ev -3.784

PM7_COSMO_Area_square_ang 304.94

PM7_COSMO_Volue_cubic_ang 399.31

PM7_Electron_Affinity_ev 3.784

PM7_Ionization_Energy_ev 12.458

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -8.121

PM7_Electronigativity_ev 8.121

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 7.603255821996772

OPENEYE_Name [(7~{R})-7-hydroxy-8-methyl-6-oxo-7-phenyl-non-2-ynyl]-dimethyl-ammonium

SMILES C(#CC[NH+](C)C)CCC(=O)C(c1ccccc1)(C(C)C)O

Canonical_SMILES CC([C@@](c1ccccc1)(C(=O)CCC#CC[NH+](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/p+1/fC18H26NO2/h19H/q+1

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/p+1/t18-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-4.866,8.4566,0;-4.5,9.8226,0;-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;.5,4.7604,0;1.5,4.7604,0;1,5.2604,0;2,3.2604,0;2,4.2604,0;2.5,3.7604,0;-4.616,8.0235,0;-5.116,8.8896,0;-5.299,8.2066,0;-4.933,9.5726,0;-4.067,10.0726,0;-4.75,10.2556,0;-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;-3.567,9.2066,0;

Duplicates CHEMBL106843_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106843_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106843_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106843_s0_p7.sdf

Formula	C₁₈H₂₆NO₂
MW	288.41
InChIKey	HZNPCOWQXODWBL-RYTJEDKGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	1.0274
PSA	41.74
MR	87.8455
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.64283
PM7_Total_Energy_ev	-3331.22822
PM7_Electronic_Energy_ev	-27431.35747
PM7_Dipole_Debye	9.86347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.458
PM7_LUMO_Energy_ev	-3.784
PM7_COSMO_Area_square_ang	304.94
PM7_COSMO_Volue_cubic_ang	399.31
PM7_Electron_Affinity_ev	3.784
PM7_Ionization_Energy_ev	12.458
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-8.121
PM7_Electronigativity_ev	8.121
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	7.603255821996772
OPENEYE_Name	[(7~{R})-7-hydroxy-8-methyl-6-oxo-7-phenyl-non-2-ynyl]-dimethyl-ammonium
SMILES	C(#CC[NH+](C)C)CCC(=O)C(c1ccccc1)(C(C)C)O
Canonical_SMILES	CC([C@@](c1ccccc1)(C(=O)CCC#CC[NH+](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/p+1/fC18H26NO2/h19H/q+1
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/p+1/t18-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-4.866,8.4566,0;-4.5,9.8226,0;-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;.5,4.7604,0;1.5,4.7604,0;1,5.2604,0;2,3.2604,0;2,4.2604,0;2.5,3.7604,0;-4.616,8.0235,0;-5.116,8.8896,0;-5.299,8.2066,0;-4.933,9.5726,0;-4.067,10.0726,0;-4.75,10.2556,0;-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;-3.567,9.2066,0;
Duplicates	CHEMBL106843_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106843_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106843_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106843_s0_p7.sdf