CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111498_p0 (12530)

Formula C₁₄H₁₈N₂

MW 214.31

InChIKey UWFQWENRHDTJQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 2.41988

PSA 27.03

MR 69.545

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.9713

PM7_Total_Energy_ev -2334.41478

PM7_Electronic_Energy_ev -16026.35317

PM7_Dipole_Debye 2.53351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev 0.019

PM7_COSMO_Area_square_ang 260.02

PM7_COSMO_Volue_cubic_ang 287.31

PM7_Electron_Affinity_ev -0.019

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 8.906

PM7_Global_Hardness_ev 4.453

PM7_Global_Softness_ev 0.22456770716370986

PM7_Chemical_Potential_ev -4.434

PM7_Electronigativity_ev 4.434

PM7_Back_Donation_Energy_ev -1.11325

PM7_Electrophilicity_ev 2.207540534471143

OPENEYE_Name 1-methyl-4-(p-tolyl)piperidine-4-carbonitrile

SMILES C(#N)C1(CCN(CC1)C)c2ccc(cc2)C

Canonical_SMILES N#CC1(CCN(CC1)C)c1ccc(cc1)C

InChI 1/C14H18N2/c1-12-3-5-13(6-4-12)14(11-15)7-9-16(2)10-8-14/h3-6H,7-10H2,1-2H3

InChI_3D 1S/C14H18N2/c1-12-3-5-13(6-4-12)14(11-15)7-9-16(2)10-8-14/h3-6H,7-10H2,1-2H3

AuxInfo 1/0/N:13,14,4,5,2,3,8,9,10,11,1,7,6,12,15,16/E:(3,4)(5,6)(7,8)(9,10)/rA:34nCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;;s8;s9;s1s6s8s9;s7;;t1;s10s11s14;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;/rC:1.1236,-1.3417,0;-.2964,-1.7051,0;-1.6265,-.5911,0;-.9418,-2.4757,0;-2.2719,-1.3618,0;-.642,-.7667,0;-1.9328,-2.308,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.5749,-3.0746,0;0,3.0104,0;1.7656,-2.1083,0;0,2.0104,0;.1962,-1.7907,0;-1.7973,-.1212,0;-.7689,-2.9449,0;-2.7642,-1.274,0;-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;-2.1915,-3.3957,0;-2.9582,-2.7536,0;-2.8959,-3.458,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates CHEMBL111498_p0;CHEMBL536034_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111498_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111498_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111498_p0.sdf

Formula	C₁₄H₁₈N₂
MW	214.31
InChIKey	UWFQWENRHDTJQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	2.41988
PSA	27.03
MR	69.545
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.9713
PM7_Total_Energy_ev	-2334.41478
PM7_Electronic_Energy_ev	-16026.35317
PM7_Dipole_Debye	2.53351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	0.019
PM7_COSMO_Area_square_ang	260.02
PM7_COSMO_Volue_cubic_ang	287.31
PM7_Electron_Affinity_ev	-0.019
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	8.906
PM7_Global_Hardness_ev	4.453
PM7_Global_Softness_ev	0.22456770716370986
PM7_Chemical_Potential_ev	-4.434
PM7_Electronigativity_ev	4.434
PM7_Back_Donation_Energy_ev	-1.11325
PM7_Electrophilicity_ev	2.207540534471143
OPENEYE_Name	1-methyl-4-(p-tolyl)piperidine-4-carbonitrile
SMILES	C(#N)C1(CCN(CC1)C)c2ccc(cc2)C
Canonical_SMILES	N#CC1(CCN(CC1)C)c1ccc(cc1)C
InChI	1/C14H18N2/c1-12-3-5-13(6-4-12)14(11-15)7-9-16(2)10-8-14/h3-6H,7-10H2,1-2H3
InChI_3D	1S/C14H18N2/c1-12-3-5-13(6-4-12)14(11-15)7-9-16(2)10-8-14/h3-6H,7-10H2,1-2H3
AuxInfo	1/0/N:13,14,4,5,2,3,8,9,10,11,1,7,6,12,15,16/E:(3,4)(5,6)(7,8)(9,10)/rA:34nCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;;s8;s9;s1s6s8s9;s7;;t1;s10s11s14;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;/rC:1.1236,-1.3417,0;-.2964,-1.7051,0;-1.6265,-.5911,0;-.9418,-2.4757,0;-2.2719,-1.3618,0;-.642,-.7667,0;-1.9328,-2.308,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.5749,-3.0746,0;0,3.0104,0;1.7656,-2.1083,0;0,2.0104,0;.1962,-1.7907,0;-1.7973,-.1212,0;-.7689,-2.9449,0;-2.7642,-1.274,0;-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;-2.1915,-3.3957,0;-2.9582,-2.7536,0;-2.8959,-3.458,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	CHEMBL111498_p0;CHEMBL536034_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111498_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111498_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111498_p0.sdf