CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106041_p7 (6334)

Formula C₁₄H₃₁N₂O

MW 243.41

InChIKey COQIWLXONHFWES-CPMLBKHQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 2.6563

PSA 56.74

MR 76.3788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.71676

PM7_Total_Energy_ev -2800.91513

PM7_Electronic_Energy_ev -19050.33779

PM7_Dipole_Debye 29.81135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.327

PM7_LUMO_Energy_ev -4.221

PM7_COSMO_Area_square_ang 348.7

PM7_COSMO_Volue_cubic_ang 358.79

PM7_Electron_Affinity_ev 4.221

PM7_Ionization_Energy_ev 12.327

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -8.274

PM7_Electronigativity_ev 8.274

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 8.445481865284973

OPENEYE_Name [2-(dodecylamino)-2-oxo-ethyl]ammonium

SMILES C(=O)(C[NH3+])NCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCNC(=O)C[NH3+]

InChI 1/C14H30N2O/c1-2-3-4-5-6-7-8-9-10-11-12-16-14(17)13-15/h2-13,15H2,1H3,(H,16,17)/p+1/fC14H31N2O/h15-16H/q+1

InChI_3D 1S/C14H30N2O/c1-2-3-4-5-6-7-8-9-10-11-12-16-14(17)13-15/h2-13,15H2,1H3,(H,16,17)/p+1

AuxInfo 1/1/N:2,4,5,6,7,8,9,10,11,12,13,14,3,1,15,16,17/F:m/rA:48nCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s3;s1s14;d1;s2;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;s16;s15;/rC:;5.5,11.2583,0;-.5,-.866,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;-.933,-.616,0;-.067,-1.116,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1,.866,0;-1.25,-2.1651,0;

Duplicates CHEMBL106041_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106041_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106041_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106041_p7.sdf

Formula	C₁₄H₃₁N₂O
MW	243.41
InChIKey	COQIWLXONHFWES-CPMLBKHQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	2.6563
PSA	56.74
MR	76.3788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.71676
PM7_Total_Energy_ev	-2800.91513
PM7_Electronic_Energy_ev	-19050.33779
PM7_Dipole_Debye	29.81135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.327
PM7_LUMO_Energy_ev	-4.221
PM7_COSMO_Area_square_ang	348.7
PM7_COSMO_Volue_cubic_ang	358.79
PM7_Electron_Affinity_ev	4.221
PM7_Ionization_Energy_ev	12.327
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-8.274
PM7_Electronigativity_ev	8.274
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	8.445481865284973
OPENEYE_Name	[2-(dodecylamino)-2-oxo-ethyl]ammonium
SMILES	C(=O)(C[NH3+])NCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCNC(=O)C[NH3+]
InChI	1/C14H30N2O/c1-2-3-4-5-6-7-8-9-10-11-12-16-14(17)13-15/h2-13,15H2,1H3,(H,16,17)/p+1/fC14H31N2O/h15-16H/q+1
InChI_3D	1S/C14H30N2O/c1-2-3-4-5-6-7-8-9-10-11-12-16-14(17)13-15/h2-13,15H2,1H3,(H,16,17)/p+1
AuxInfo	1/1/N:2,4,5,6,7,8,9,10,11,12,13,14,3,1,15,16,17/F:m/rA:48nCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s3;s1s14;d1;s2;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;s16;s15;/rC:;5.5,11.2583,0;-.5,-.866,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;-.933,-.616,0;-.067,-1.116,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1,.866,0;-1.25,-2.1651,0;
Duplicates	CHEMBL106041_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106041_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106041_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106041_p7.sdf