CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100622 (656)

Formula C₁₂H₃₀N₂

MW 202.38

InChIKey VZJFGSRCJCXDSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 44

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 1.9592

PSA 0

MR 64.5468

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 299.56738

PM7_Total_Energy_ev -2237.04354

PM7_Electronic_Energy_ev -15927.51904

PM7_Dipole_Debye 0.00996

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -17.481

PM7_LUMO_Energy_ev -5.933

PM7_COSMO_Area_square_ang 293.39

PM7_COSMO_Volue_cubic_ang 321.29

PM7_Electron_Affinity_ev 5.933

PM7_Ionization_Energy_ev 17.481

PM7_Energy_Gap_ev 11.548

PM7_Global_Hardness_ev 5.774

PM7_Global_Softness_ev 0.17319016279875304

PM7_Chemical_Potential_ev -11.707

PM7_Electronigativity_ev 11.707

PM7_Back_Donation_Energy_ev -1.4435

PM7_Electrophilicity_ev 11.868189210252858

OPENEYE_Name trimethyl-[6-(trimethylammonio)hexyl]ammonium

SMILES C[N+](C)(C)CCCCCC[N+](C)(C)C

Canonical_SMILES C[N+](CCCCCC[N+](C)(C)C)(C)C

InChI 1/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2

InChI_3D 1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:13+1,14+1/rA:44nCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s1s2s3s11;s4s5s6s12;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;1,1,0;1,-1,0;4,-5,0;5,-4,0;3,-4,0;4,0,0;4,-1,0;3,0,0;4,-2,0;2,0,0;4,-3,0;1,0,0;4,-4,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,1,0;.5,1,0;1,1.5,0;.5,-1,0;1.5,-1,0;1,-1.5,0;3.5,-5,0;4.5,-5,0;4,-5.5,0;5,-3.5,0;5,-4.5,0;5.5,-4,0;3,-3.5,0;3,-4.5,0;2.5,-4,0;4,.5,0;4.5,0,0;3.5,-1,0;4.5,-1,0;3,.5,0;3,-.5,0;4.5,-2,0;3.5,-2,0;2,-.5,0;2,.5,0;3.5,-3,0;4.5,-3,0;

Duplicates CHEMBL100622;CHEMBL105608_m2;CHEMBL121721_m2;CHEMBL332524_m2;CHEMBL1405927_m1;CHEMBL2106279_m2;CHEMBL2146097_m1;CHEMBL3229240_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100622.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100622.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100622.sdf

Formula	C₁₂H₃₀N₂
MW	202.38
InChIKey	VZJFGSRCJCXDSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	44
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	1.9592
PSA	0
MR	64.5468
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	299.56738
PM7_Total_Energy_ev	-2237.04354
PM7_Electronic_Energy_ev	-15927.51904
PM7_Dipole_Debye	0.00996
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-17.481
PM7_LUMO_Energy_ev	-5.933
PM7_COSMO_Area_square_ang	293.39
PM7_COSMO_Volue_cubic_ang	321.29
PM7_Electron_Affinity_ev	5.933
PM7_Ionization_Energy_ev	17.481
PM7_Energy_Gap_ev	11.548
PM7_Global_Hardness_ev	5.774
PM7_Global_Softness_ev	0.17319016279875304
PM7_Chemical_Potential_ev	-11.707
PM7_Electronigativity_ev	11.707
PM7_Back_Donation_Energy_ev	-1.4435
PM7_Electrophilicity_ev	11.868189210252858
OPENEYE_Name	trimethyl-[6-(trimethylammonio)hexyl]ammonium
SMILES	C[N+](C)(C)CCCCCC[N+](C)(C)C
Canonical_SMILES	C[N+](CCCCCC[N+](C)(C)C)(C)C
InChI	1/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2
InChI_3D	1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/CRV:13+1,14+1/rA:44nCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s1s2s3s11;s4s5s6s12;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;1,1,0;1,-1,0;4,-5,0;5,-4,0;3,-4,0;4,0,0;4,-1,0;3,0,0;4,-2,0;2,0,0;4,-3,0;1,0,0;4,-4,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,1,0;.5,1,0;1,1.5,0;.5,-1,0;1.5,-1,0;1,-1.5,0;3.5,-5,0;4.5,-5,0;4,-5.5,0;5,-3.5,0;5,-4.5,0;5.5,-4,0;3,-3.5,0;3,-4.5,0;2.5,-4,0;4,.5,0;4.5,0,0;3.5,-1,0;4.5,-1,0;3,.5,0;3,-.5,0;4.5,-2,0;3.5,-2,0;2,-.5,0;2,.5,0;3.5,-3,0;4.5,-3,0;
Duplicates	CHEMBL100622;CHEMBL105608_m2;CHEMBL121721_m2;CHEMBL332524_m2;CHEMBL1405927_m1;CHEMBL2106279_m2;CHEMBL2146097_m1;CHEMBL3229240_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100622.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100622.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100622.sdf