CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193588_s0_p7 (106907)

Formula C₁₆H₃₆N

MW 242.47

InChIKey SAIKULLUBZKPDA-OSJXGDGVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.3

logP 3.9826

PSA 16.61

MR 83.0854

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.4174

PM7_Total_Energy_ev -2633.08245

PM7_Electronic_Energy_ev -21779.10774

PM7_Dipole_Debye 1.58851

PM7_Point_Group C2

PM7_HOMO_Energy_ev -14.153

PM7_LUMO_Energy_ev -3.313

PM7_COSMO_Area_square_ang 329.44

PM7_COSMO_Volue_cubic_ang 385.66

PM7_Electron_Affinity_ev 3.313

PM7_Ionization_Energy_ev 14.153

PM7_Energy_Gap_ev 10.84

PM7_Global_Hardness_ev 5.42

PM7_Global_Softness_ev 0.18450184501845018

PM7_Chemical_Potential_ev -8.733

PM7_Electronigativity_ev 8.733

PM7_Back_Donation_Energy_ev -1.355

PM7_Electrophilicity_ev 7.035543265682657

OPENEYE_Name bis[(2~{R})-2-ethylhexyl]ammonium

SMILES CCCCC(CC)C[NH2+]CC(CC)CCCC

Canonical_SMILES CCCC[C@H](C[NH2+]C[C@@H](CCCC)CC)CC

InChI 1/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3/p+1/fC16H36N/h17H/q+1

InChI_3D 1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3/p+1/t15-,16-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s9;s10;;;s7s11s13;s8s12s14;s13s14;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;/rC:;3,-9,0;5,-1,0;1,-5,0;1,0,0;3,-8,0;4,-1,0;2,-5,0;2,0,0;3,-7,0;3,0,0;3,-6,0;3,-2,0;3,-4,0;3,-1,0;3,-5,0;3,-3,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,-9,0;3.5,-9,0;3,-9.5,0;5,-1.5,0;5,-.5,0;5.5,-1,0;1,-4.5,0;1,-5.5,0;.5,-5,0;1,.5,0;1,-.5,0;3.5,-8,0;2.5,-8,0;4,-.5,0;4,-1.5,0;2,-5.5,0;2,-4.5,0;2,-.5,0;2,.5,0;3.5,-7,0;2.5,-7,0;3,.5,0;3.5,0,0;3.5,-6,0;2.5,-6,0;2.5,-2,0;3.5,-2,0;3.5,-4,0;2.5,-4,0;2.5,-1,0;3.5,-5,0;2.5,-3,0;3.5,-3,0;

Duplicates ChEBI193588_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193588_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193588_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193588_s0_p7.sdf

Formula	C₁₆H₃₆N
MW	242.47
InChIKey	SAIKULLUBZKPDA-OSJXGDGVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.3
logP	3.9826
PSA	16.61
MR	83.0854
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.4174
PM7_Total_Energy_ev	-2633.08245
PM7_Electronic_Energy_ev	-21779.10774
PM7_Dipole_Debye	1.58851
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-14.153
PM7_LUMO_Energy_ev	-3.313
PM7_COSMO_Area_square_ang	329.44
PM7_COSMO_Volue_cubic_ang	385.66
PM7_Electron_Affinity_ev	3.313
PM7_Ionization_Energy_ev	14.153
PM7_Energy_Gap_ev	10.84
PM7_Global_Hardness_ev	5.42
PM7_Global_Softness_ev	0.18450184501845018
PM7_Chemical_Potential_ev	-8.733
PM7_Electronigativity_ev	8.733
PM7_Back_Donation_Energy_ev	-1.355
PM7_Electrophilicity_ev	7.035543265682657
OPENEYE_Name	bis[(2~{R})-2-ethylhexyl]ammonium
SMILES	CCCCC(CC)C[NH2+]CC(CC)CCCC
Canonical_SMILES	CCCC[C@H](C[NH2+]C[C@@H](CCCC)CC)CC
InChI	1/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3/p+1/fC16H36N/h17H/q+1
InChI_3D	1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3/p+1/t15-,16-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s9;s10;;;s7s11s13;s8s12s14;s13s14;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;/rC:;3,-9,0;5,-1,0;1,-5,0;1,0,0;3,-8,0;4,-1,0;2,-5,0;2,0,0;3,-7,0;3,0,0;3,-6,0;3,-2,0;3,-4,0;3,-1,0;3,-5,0;3,-3,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,-9,0;3.5,-9,0;3,-9.5,0;5,-1.5,0;5,-.5,0;5.5,-1,0;1,-4.5,0;1,-5.5,0;.5,-5,0;1,.5,0;1,-.5,0;3.5,-8,0;2.5,-8,0;4,-.5,0;4,-1.5,0;2,-5.5,0;2,-4.5,0;2,-.5,0;2,.5,0;3.5,-7,0;2.5,-7,0;3,.5,0;3.5,0,0;3.5,-6,0;2.5,-6,0;2.5,-2,0;3.5,-2,0;3.5,-4,0;2.5,-4,0;2.5,-1,0;3.5,-5,0;2.5,-3,0;3.5,-3,0;
Duplicates	ChEBI193588_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193588_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193588_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193588_s0_p7.sdf