CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106056_s0 (6352)

Formula C₁₄H₂₅N₂O

MW 237.36

InChIKey BDPRKURSFHIECR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 1.425

PSA 20.31

MR 74.8454

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.10237

PM7_Total_Energy_ev -2717.8769

PM7_Electronic_Energy_ev -20276.53384

PM7_Dipole_Debye 10.99282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.177

PM7_LUMO_Energy_ev -3.785

PM7_COSMO_Area_square_ang 284.4

PM7_COSMO_Volue_cubic_ang 333.53

PM7_Electron_Affinity_ev 3.785

PM7_Ionization_Energy_ev 12.177

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -7.981

PM7_Electronigativity_ev 7.981

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 7.590128813155386

OPENEYE_Name 3-[(2~{R})-1-acetylazepan-2-yl]prop-2-ynyl-trimethyl-ammonium

SMILES C(#CC[N+](C)(C)C)C1CCCCCN1C(=O)C

Canonical_SMILES CC(=O)N1CCCCC[C@@H]1C#CC[N+](C)(C)C

InChI 1/C14H25N2O/c1-13(17)15-11-7-5-6-9-14(15)10-8-12-16(2,3)4/h14H,5-7,9,11-12H2,1-4H3/q+1

InChI_3D 1S/C14H25N2O/c1-13(17)15-11-7-5-6-9-14(15)10-8-12-16(2,3)4/h14H,5-7,9,11-12H2,1-4H3/q+1/t14-/m1/s1

AuxInfo 1/0/N:10,11,12,13,4,5,6,2,7,1,8,14,3,9,15,16,17/E:(2,3,4)/CRV:16+1/rA:42cCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;s6;s1s7;s3;;;;s2;s3s8s9;s11s12s13s14;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:2.4246,1.7406,0;3.4245,1.7333,0;.5335,3.1939,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.3266,3.704,0;6.4245,1.7112,0;5.4171,.7186,0;5.4319,2.7185,0;4.4245,1.7259,0;.5218,2.194,0;5.4245,1.7185,0;1.4053,3.6838,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;-.0715,4.1341,0;-.5817,3.274,0;-.7567,3.9591,0;6.4281,2.2112,0;6.4208,1.2112,0;6.9245,1.7075,0;5.9171,.7149,0;4.9171,.7222,0;5.4134,.2186,0;4.9319,2.7222,0;5.9318,2.7148,0;5.4355,3.2185,0;4.4208,1.2259,0;4.4282,2.2259,0;

Duplicates CHEMBL106056_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106056_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106056_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106056_s0.sdf

Formula	C₁₄H₂₅N₂O
MW	237.36
InChIKey	BDPRKURSFHIECR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	1.425
PSA	20.31
MR	74.8454
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.10237
PM7_Total_Energy_ev	-2717.8769
PM7_Electronic_Energy_ev	-20276.53384
PM7_Dipole_Debye	10.99282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.177
PM7_LUMO_Energy_ev	-3.785
PM7_COSMO_Area_square_ang	284.4
PM7_COSMO_Volue_cubic_ang	333.53
PM7_Electron_Affinity_ev	3.785
PM7_Ionization_Energy_ev	12.177
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-7.981
PM7_Electronigativity_ev	7.981
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	7.590128813155386
OPENEYE_Name	3-[(2~{R})-1-acetylazepan-2-yl]prop-2-ynyl-trimethyl-ammonium
SMILES	C(#CC[N+](C)(C)C)C1CCCCCN1C(=O)C
Canonical_SMILES	CC(=O)N1CCCCC[C@@H]1C#CC[N+](C)(C)C
InChI	1/C14H25N2O/c1-13(17)15-11-7-5-6-9-14(15)10-8-12-16(2,3)4/h14H,5-7,9,11-12H2,1-4H3/q+1
InChI_3D	1S/C14H25N2O/c1-13(17)15-11-7-5-6-9-14(15)10-8-12-16(2,3)4/h14H,5-7,9,11-12H2,1-4H3/q+1/t14-/m1/s1
AuxInfo	1/0/N:10,11,12,13,4,5,6,2,7,1,8,14,3,9,15,16,17/E:(2,3,4)/CRV:16+1/rA:42cCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;s6;s1s7;s3;;;;s2;s3s8s9;s11s12s13s14;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:2.4246,1.7406,0;3.4245,1.7333,0;.5335,3.1939,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.3266,3.704,0;6.4245,1.7112,0;5.4171,.7186,0;5.4319,2.7185,0;4.4245,1.7259,0;.5218,2.194,0;5.4245,1.7185,0;1.4053,3.6838,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;-.0715,4.1341,0;-.5817,3.274,0;-.7567,3.9591,0;6.4281,2.2112,0;6.4208,1.2112,0;6.9245,1.7075,0;5.9171,.7149,0;4.9171,.7222,0;5.4134,.2186,0;4.9319,2.7222,0;5.9318,2.7148,0;5.4355,3.2185,0;4.4208,1.2259,0;4.4282,2.2259,0;
Duplicates	CHEMBL106056_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106056_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106056_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106056_s0.sdf