CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109737_p7 (10479)

Formula C₁₄H₃₂N

MW 214.41

InChIKey YWFWDNVOPHGWMX-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 11

Unbranched_Chain 12

Chiral_Centers 0

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 1

XLogP3 0

XLogP 5.78

logP 3.0518

PSA 4.44

MR 73.5657

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.76432

PM7_Total_Energy_ev -2332.70142

PM7_Electronic_Energy_ev -16015.69187

PM7_Dipole_Debye 28.77334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.409

PM7_LUMO_Energy_ev -4.128

PM7_COSMO_Area_square_ang 331.13

PM7_COSMO_Volue_cubic_ang 339.32

PM7_Electron_Affinity_ev 4.128

PM7_Ionization_Energy_ev 12.409

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -8.2685

PM7_Electronigativity_ev 8.2685

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 8.256018868494143

OPENEYE_Name dodecyl(dimethyl)ammonium

SMILES CCCCCCCCCCCC[NH+](C)C

Canonical_SMILES CCCCCCCCCCCC[NH+](C)C

InChI 1/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3/p+1/fC14H32N/h15H/q+1

InChI_3D 1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)/F:m/E:m/rA:47nCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s3s14;s1;s1;s1;s2;s2;s2;s3;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;/rC:;7,4,0;8,5,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;1,5,0;2,5,0;3,5,0;4,5,0;5,5,0;6,5,0;7,5,0;.5,0,0;0,-.5,0;-.5,0,0;6.5,4,0;7.5,4,0;7,3.5,0;8,4.5,0;8,5.5,0;8.5,5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;0,5.5,0;-.5,5,0;1,4.5,0;1,5.5,0;2,4.5,0;2,5.5,0;3,4.5,0;3,5.5,0;4,4.5,0;4,5.5,0;5,4.5,0;5,5.5,0;6,4.5,0;6,5.5,0;7,5.5,0;

Duplicates CHEMBL109737_p7;CHEMBL112826_m2_p7;CHEMBL112888_m2_p7;CHEMBL211583_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109737_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109737_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109737_p7.sdf

Formula	C₁₄H₃₂N
MW	214.41
InChIKey	YWFWDNVOPHGWMX-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	11
Unbranched_Chain	12
Chiral_Centers	0
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	1
XLogP3	0
XLogP	5.78
logP	3.0518
PSA	4.44
MR	73.5657
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.76432
PM7_Total_Energy_ev	-2332.70142
PM7_Electronic_Energy_ev	-16015.69187
PM7_Dipole_Debye	28.77334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.409
PM7_LUMO_Energy_ev	-4.128
PM7_COSMO_Area_square_ang	331.13
PM7_COSMO_Volue_cubic_ang	339.32
PM7_Electron_Affinity_ev	4.128
PM7_Ionization_Energy_ev	12.409
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-8.2685
PM7_Electronigativity_ev	8.2685
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	8.256018868494143
OPENEYE_Name	dodecyl(dimethyl)ammonium
SMILES	CCCCCCCCCCCC[NH+](C)C
Canonical_SMILES	CCCCCCCCCCCC[NH+](C)C
InChI	1/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3/p+1/fC14H32N/h15H/q+1
InChI_3D	1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)/F:m/E:m/rA:47nCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s3s14;s1;s1;s1;s2;s2;s2;s3;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;/rC:;7,4,0;8,5,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;1,5,0;2,5,0;3,5,0;4,5,0;5,5,0;6,5,0;7,5,0;.5,0,0;0,-.5,0;-.5,0,0;6.5,4,0;7.5,4,0;7,3.5,0;8,4.5,0;8,5.5,0;8.5,5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;0,5.5,0;-.5,5,0;1,4.5,0;1,5.5,0;2,4.5,0;2,5.5,0;3,4.5,0;3,5.5,0;4,4.5,0;4,5.5,0;5,4.5,0;5,5.5,0;6,4.5,0;6,5.5,0;7,5.5,0;
Duplicates	CHEMBL109737_p7;CHEMBL112826_m2_p7;CHEMBL112888_m2_p7;CHEMBL211583_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109737_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109737_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109737_p7.sdf