CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110011_p7 (10799)

Formula C₁₄H₃₂N

MW 214.41

InChIKey PLZVEHJLHYMBBY-IKOQFMGGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.88

logP 3.9294

PSA 27.64

MR 73.3771

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.13786

PM7_Total_Energy_ev -2332.82317

PM7_Electronic_Energy_ev -15730.86848

PM7_Dipole_Debye 38.86226

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.22

PM7_LUMO_Energy_ev -4.031

PM7_COSMO_Area_square_ang 334.15

PM7_COSMO_Volue_cubic_ang 337.24

PM7_Electron_Affinity_ev 4.031

PM7_Ionization_Energy_ev 12.22

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -8.1255

PM7_Electronigativity_ev 8.1255

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 8.062492398339236

OPENEYE_Name tetradecylammonium

SMILES CCCCCCCCCCCCCC[NH3+]

Canonical_SMILES CCCCCCCCCCCCCC[NH3+]

InChI 1/C14H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-15H2,1H3/p+1/fC14H32N/h15H/q+1

InChI_3D 1S/C14H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-15H2,1H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/F:m/rA:47nCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;1,8,0;2,8,0;3,8,0;4,8,0;5,8,0;6,8,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;0,8.5,0;-.5,8,0;1,8.5,0;1,7.5,0;2,8.5,0;2,7.5,0;3,8.5,0;3,7.5,0;4,8.5,0;4,7.5,0;5,8.5,0;5,7.5,0;6,8.5,0;6,7.5,0;6.5,8,0;

Duplicates CHEMBL110011_p7;CHEMBL110310_m2_p7;CHEMBL325871_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110011_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110011_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110011_p7.sdf

Formula	C₁₄H₃₂N
MW	214.41
InChIKey	PLZVEHJLHYMBBY-IKOQFMGGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.88
logP	3.9294
PSA	27.64
MR	73.3771
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.13786
PM7_Total_Energy_ev	-2332.82317
PM7_Electronic_Energy_ev	-15730.86848
PM7_Dipole_Debye	38.86226
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.22
PM7_LUMO_Energy_ev	-4.031
PM7_COSMO_Area_square_ang	334.15
PM7_COSMO_Volue_cubic_ang	337.24
PM7_Electron_Affinity_ev	4.031
PM7_Ionization_Energy_ev	12.22
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-8.1255
PM7_Electronigativity_ev	8.1255
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	8.062492398339236
OPENEYE_Name	tetradecylammonium
SMILES	CCCCCCCCCCCCCC[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCC[NH3+]
InChI	1/C14H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-15H2,1H3/p+1/fC14H32N/h15H/q+1
InChI_3D	1S/C14H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-15H2,1H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/F:m/rA:47nCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;1,8,0;2,8,0;3,8,0;4,8,0;5,8,0;6,8,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;0,8.5,0;-.5,8,0;1,8.5,0;1,7.5,0;2,8.5,0;2,7.5,0;3,8.5,0;3,7.5,0;4,8.5,0;4,7.5,0;5,8.5,0;5,7.5,0;6,8.5,0;6,7.5,0;6.5,8,0;
Duplicates	CHEMBL110011_p7;CHEMBL110310_m2_p7;CHEMBL325871_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110011_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110011_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110011_p7.sdf