CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02099 (2356)

Formula C₁₄H₂₆N

MW 208.37

InChIKey GGPFTSMJRHEOJG-HGKUTGQUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.3562

PSA 4.44

MR 70.5037

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.12491

PM7_Total_Energy_ev -2250.93762

PM7_Electronic_Energy_ev -16804.86306

PM7_Dipole_Debye 4.41826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.584

PM7_LUMO_Energy_ev -3.533

PM7_COSMO_Area_square_ang 274.38

PM7_COSMO_Volue_cubic_ang 312.14

PM7_Electron_Affinity_ev 3.533

PM7_Ionization_Energy_ev 12.584

PM7_Energy_Gap_ev 9.051

PM7_Global_Hardness_ev 4.5255

PM7_Global_Softness_ev 0.22097005855706553

PM7_Chemical_Potential_ev -8.0585

PM7_Electronigativity_ev 8.0585

PM7_Back_Donation_Energy_ev -1.131375

PM7_Electrophilicity_ev 7.174833968622251

OPENEYE_Name (~{R})-methyl-[(1~{R})-4-methylcyclohex-3-en-1-yl]-(4-methylpent-3-enyl)ammonium

SMILES C1=C(CCC(C1)[NH+](C)CCC=C(C)C)C

Canonical_SMILES CC(=CCC[N@H+]([C@@H]1CCC(=CC1)C)C)C

InChI 1/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/fC14H26N/h15H/q+1

InChI_3D 1S/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:10,11,9,12,13,3,1,6,5,7,14,4,2,8,15/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s5s7;s2;s4;s4;;s3;s13;s8s12s14;s1;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/rC:-.8675,.4975,0;;-3.0604,5.6431,0;-2.7202,6.5835,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-3.3645,7.3482,0;-1.7358,6.759,0;-.3627,3.9931,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.3001,.2469,0;-3.5526,5.5553,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.9821,7.6704,0;-3.7469,7.0261,0;-3.6867,7.7306,0;-1.8236,7.2513,0;-1.648,6.2668,0;-1.2435,6.8468,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;

Duplicates DB02099;DB03985

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02099.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02099.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02099.sdf

Formula	C₁₄H₂₆N
MW	208.37
InChIKey	GGPFTSMJRHEOJG-HGKUTGQUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.3562
PSA	4.44
MR	70.5037
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.12491
PM7_Total_Energy_ev	-2250.93762
PM7_Electronic_Energy_ev	-16804.86306
PM7_Dipole_Debye	4.41826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.584
PM7_LUMO_Energy_ev	-3.533
PM7_COSMO_Area_square_ang	274.38
PM7_COSMO_Volue_cubic_ang	312.14
PM7_Electron_Affinity_ev	3.533
PM7_Ionization_Energy_ev	12.584
PM7_Energy_Gap_ev	9.051
PM7_Global_Hardness_ev	4.5255
PM7_Global_Softness_ev	0.22097005855706553
PM7_Chemical_Potential_ev	-8.0585
PM7_Electronigativity_ev	8.0585
PM7_Back_Donation_Energy_ev	-1.131375
PM7_Electrophilicity_ev	7.174833968622251
OPENEYE_Name	(~{R})-methyl-[(1~{R})-4-methylcyclohex-3-en-1-yl]-(4-methylpent-3-enyl)ammonium
SMILES	C1=C(CCC(C1)[NH+](C)CCC=C(C)C)C
Canonical_SMILES	CC(=CCC[N@H+]([C@@H]1CCC(=CC1)C)C)C
InChI	1/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/fC14H26N/h15H/q+1
InChI_3D	1S/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:10,11,9,12,13,3,1,6,5,7,14,4,2,8,15/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s5s7;s2;s4;s4;;s3;s13;s8s12s14;s1;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/rC:-.8675,.4975,0;;-3.0604,5.6431,0;-2.7202,6.5835,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-3.3645,7.3482,0;-1.7358,6.759,0;-.3627,3.9931,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.3001,.2469,0;-3.5526,5.5553,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.9821,7.6704,0;-3.7469,7.0261,0;-3.6867,7.7306,0;-1.8236,7.2513,0;-1.648,6.2668,0;-1.2435,6.8468,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;
Duplicates	DB02099;DB03985
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02099.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02099.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02099.sdf