CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111498_p7 (12531)

Formula C₁₄H₁₉N₂

MW 215.32

InChIKey UWFQWENRHDTJQQ-WJOZJGLLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 2.63408

PSA 28.23

MR 70.5077

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.60984

PM7_Total_Energy_ev -2341.46349

PM7_Electronic_Energy_ev -16367.50967

PM7_Dipole_Debye 13.29195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.204

PM7_LUMO_Energy_ev -4.057

PM7_COSMO_Area_square_ang 262

PM7_COSMO_Volue_cubic_ang 291.51

PM7_Electron_Affinity_ev 4.057

PM7_Ionization_Energy_ev 12.204

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -8.1305

PM7_Electronigativity_ev 8.1305

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 8.11403341720879

OPENEYE_Name 1-methyl-4-(p-tolyl)piperidin-1-ium-4-carbonitrile

SMILES C(#N)C1(CC[NH+](CC1)C)c2ccc(cc2)C

Canonical_SMILES N#C[C@@]1(CC[N@@H+](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/p+1/fC14H19N2/h16H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/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;s16;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;

Duplicates CHEMBL111498_p7;CHEMBL536034_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111498_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111498_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111498_p7.sdf

Formula	C₁₄H₁₉N₂
MW	215.32
InChIKey	UWFQWENRHDTJQQ-WJOZJGLLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	2.63408
PSA	28.23
MR	70.5077
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.60984
PM7_Total_Energy_ev	-2341.46349
PM7_Electronic_Energy_ev	-16367.50967
PM7_Dipole_Debye	13.29195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.204
PM7_LUMO_Energy_ev	-4.057
PM7_COSMO_Area_square_ang	262
PM7_COSMO_Volue_cubic_ang	291.51
PM7_Electron_Affinity_ev	4.057
PM7_Ionization_Energy_ev	12.204
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-8.1305
PM7_Electronigativity_ev	8.1305
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	8.11403341720879
OPENEYE_Name	1-methyl-4-(p-tolyl)piperidin-1-ium-4-carbonitrile
SMILES	C(#N)C1(CC[NH+](CC1)C)c2ccc(cc2)C
Canonical_SMILES	N#C[C@@]1(CC[N@@H+](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/p+1/fC14H19N2/h16H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/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;s16;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;
Duplicates	CHEMBL111498_p7;CHEMBL536034_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111498_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111498_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111498_p7.sdf