CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13720 (11499)

Formula C₂₀H₂₄N

MW 278.42

InChIKey LCTZPQRFOZKZNK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.3175

PSA 0

MR 95.616

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.31593

PM7_Total_Energy_ev -2959.79008

PM7_Electronic_Energy_ev -24180.34896

PM7_Dipole_Debye 14.46924

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.959

PM7_LUMO_Energy_ev -3.755

PM7_COSMO_Area_square_ang 319.75

PM7_COSMO_Volue_cubic_ang 383

PM7_Electron_Affinity_ev 3.755

PM7_Ionization_Energy_ev 11.959

PM7_Energy_Gap_ev 8.204

PM7_Global_Hardness_ev 4.102

PM7_Global_Softness_ev 0.24378352023403219

PM7_Chemical_Potential_ev -7.857

PM7_Electronigativity_ev 7.857

PM7_Back_Donation_Energy_ev -1.0255

PM7_Electrophilicity_ev 7.52467686494393

OPENEYE_Name 4-benzhydrylidene-1,1-dimethyl-piperidin-1-ium

SMILES c1ccc(cc1)C(=C2CC[N+](CC2)(C)C)c3ccccc3

Canonical_SMILES C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1

InChI 1/C20H24N/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/q+1

InChI_3D 1S/C20H24N/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/q+1

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,7,8,9,10,15,16,17,18,11,12,13,14,21/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:21+1/rA:45nCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11s12d13;s13;s13;s15;s16;;;s17s18s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:3.2566,-2.8802,0;-3.2566,-2.8802,0;2.392,-3.3827,0;3.2595,-1.8802,0;-3.2595,-1.8802,0;-2.392,-3.3827,0;1.5215,-2.8801,0;2.389,-1.3776,0;-2.389,-1.3776,0;-1.5215,-2.8801,0;1.5155,-1.875,0;-1.5155,-1.875,0;;0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;1.1275,3.3488,0;0,2.0104,0;3.6896,-3.1302,0;-3.6896,-3.1302,0;2.3927,-3.8827,0;3.6929,-1.6308,0;-3.6929,-1.6308,0;-2.3927,-3.8827,0;1.0892,-3.1314,0;2.3905,-.8776,0;-2.3905,-.8776,0;-1.0892,-3.1314,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;

Duplicates DB13720

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13720.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13720.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13720.sdf

Formula	C₂₀H₂₄N
MW	278.42
InChIKey	LCTZPQRFOZKZNK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.3175
PSA	0
MR	95.616
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.31593
PM7_Total_Energy_ev	-2959.79008
PM7_Electronic_Energy_ev	-24180.34896
PM7_Dipole_Debye	14.46924
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.959
PM7_LUMO_Energy_ev	-3.755
PM7_COSMO_Area_square_ang	319.75
PM7_COSMO_Volue_cubic_ang	383
PM7_Electron_Affinity_ev	3.755
PM7_Ionization_Energy_ev	11.959
PM7_Energy_Gap_ev	8.204
PM7_Global_Hardness_ev	4.102
PM7_Global_Softness_ev	0.24378352023403219
PM7_Chemical_Potential_ev	-7.857
PM7_Electronigativity_ev	7.857
PM7_Back_Donation_Energy_ev	-1.0255
PM7_Electrophilicity_ev	7.52467686494393
OPENEYE_Name	4-benzhydrylidene-1,1-dimethyl-piperidin-1-ium
SMILES	c1ccc(cc1)C(=C2CC[N+](CC2)(C)C)c3ccccc3
Canonical_SMILES	C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
InChI	1/C20H24N/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/q+1
InChI_3D	1S/C20H24N/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/q+1
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,7,8,9,10,15,16,17,18,11,12,13,14,21/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:21+1/rA:45nCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11s12d13;s13;s13;s15;s16;;;s17s18s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:3.2566,-2.8802,0;-3.2566,-2.8802,0;2.392,-3.3827,0;3.2595,-1.8802,0;-3.2595,-1.8802,0;-2.392,-3.3827,0;1.5215,-2.8801,0;2.389,-1.3776,0;-2.389,-1.3776,0;-1.5215,-2.8801,0;1.5155,-1.875,0;-1.5155,-1.875,0;;0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;1.1275,3.3488,0;0,2.0104,0;3.6896,-3.1302,0;-3.6896,-3.1302,0;2.3927,-3.8827,0;3.6929,-1.6308,0;-3.6929,-1.6308,0;-2.3927,-3.8827,0;1.0892,-3.1314,0;2.3905,-.8776,0;-2.3905,-.8776,0;-1.0892,-3.1314,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;
Duplicates	DB13720
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13720.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13720.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13720.sdf