CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111964_m2_p0 (13083)

Formula C₂₂H₂₄N₂O

MW 332.44

InChIKey ZHMASNNAKDABGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 3.099

PSA 23.55

MR 105.113

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.0378

PM7_Total_Energy_ev -3691.83606

PM7_Electronic_Energy_ev -28661.29035

PM7_Dipole_Debye 5.53246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 388.61

PM7_COSMO_Volue_cubic_ang 434.62

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 2.6759911713504105

OPENEYE_Name ~{N}-(1-benzyl-4-piperidyl)-~{N}-methyl-3-phenyl-prop-2-ynamide

SMILES C(#CC(=O)N(C1CCN(CC1)Cc2ccccc2)C)c3ccccc3

Canonical_SMILES CN(C(=O)C#Cc1ccccc1)C1CCN(CC1)Cc1ccccc1

InChI 1/C22H24N2O/c1-23(22(25)13-12-19-8-4-2-5-9-19)21-14-16-24(17-15-21)18-20-10-6-3-7-11-20/h2-11,21H,14-18H2,1H3

InChI_3D 1S/C22H24N2O/c1-23(22(25)13-12-19-8-4-2-5-9-19)21-14-16-24(17-15-21)18-20-10-6-3-7-11-20/h2-11,21H,14-18H2,1H3

AuxInfo 1/0/N:21,3,4,5,6,7,8,9,10,11,12,1,2,16,17,18,19,22,13,14,20,15,24,23,25/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;s1d9s10;d11s12;s2;;;s16;s17;s16s17;;s14;s18s19s22;s15s20s21;d15;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;/rC:3.3926,-2.7023,0;2.7506,-1.9356,0;5.3255,-5.0103,0;0,6.0208,0;4.341,-5.1858,0;5.6711,-4.0719,0;.8675,5.5233,0;-.8675,5.5233,0;3.6956,-4.4152,0;5.0257,-3.3012,0;.8675,4.5181,0;-.8675,4.5181,0;4.0347,-3.469,0;0,4.0104,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.7807,-2.281,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;5.6465,-5.3936,0;0,6.5208,0;4.1702,-5.6558,0;6.1637,-3.9862,0;1.3001,5.7739,0;-1.3002,5.7739,0;3.2033,-4.503,0;5.1986,-2.8321,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL111964_m2_p0;CHEMBL1180033_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111964_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111964_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111964_m2_p0.sdf

Formula	C₂₂H₂₄N₂O
MW	332.44
InChIKey	ZHMASNNAKDABGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	3.099
PSA	23.55
MR	105.113
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.0378
PM7_Total_Energy_ev	-3691.83606
PM7_Electronic_Energy_ev	-28661.29035
PM7_Dipole_Debye	5.53246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	388.61
PM7_COSMO_Volue_cubic_ang	434.62
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	2.6759911713504105
OPENEYE_Name	~{N}-(1-benzyl-4-piperidyl)-~{N}-methyl-3-phenyl-prop-2-ynamide
SMILES	C(#CC(=O)N(C1CCN(CC1)Cc2ccccc2)C)c3ccccc3
Canonical_SMILES	CN(C(=O)C#Cc1ccccc1)C1CCN(CC1)Cc1ccccc1
InChI	1/C22H24N2O/c1-23(22(25)13-12-19-8-4-2-5-9-19)21-14-16-24(17-15-21)18-20-10-6-3-7-11-20/h2-11,21H,14-18H2,1H3
InChI_3D	1S/C22H24N2O/c1-23(22(25)13-12-19-8-4-2-5-9-19)21-14-16-24(17-15-21)18-20-10-6-3-7-11-20/h2-11,21H,14-18H2,1H3
AuxInfo	1/0/N:21,3,4,5,6,7,8,9,10,11,12,1,2,16,17,18,19,22,13,14,20,15,24,23,25/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;s1d9s10;d11s12;s2;;;s16;s17;s16s17;;s14;s18s19s22;s15s20s21;d15;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;/rC:3.3926,-2.7023,0;2.7506,-1.9356,0;5.3255,-5.0103,0;0,6.0208,0;4.341,-5.1858,0;5.6711,-4.0719,0;.8675,5.5233,0;-.8675,5.5233,0;3.6956,-4.4152,0;5.0257,-3.3012,0;.8675,4.5181,0;-.8675,4.5181,0;4.0347,-3.469,0;0,4.0104,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.7807,-2.281,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;5.6465,-5.3936,0;0,6.5208,0;4.1702,-5.6558,0;6.1637,-3.9862,0;1.3001,5.7739,0;-1.3002,5.7739,0;3.2033,-4.503,0;5.1986,-2.8321,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL111964_m2_p0;CHEMBL1180033_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111964_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111964_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111964_m2_p0.sdf