CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193588_s0_p0 (106906)

Formula C₁₆H₃₅N

MW 241.46

InChIKey SAIKULLUBZKPDA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.3

logP 5.3997

PSA 12.03

MR 81.8277

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.04023

PM7_Total_Energy_ev -2625.42825

PM7_Electronic_Energy_ev -21313.28982

PM7_Dipole_Debye 1.58979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev 3.429

PM7_COSMO_Area_square_ang 332.69

PM7_COSMO_Volue_cubic_ang 387.01

PM7_Electron_Affinity_ev -3.429

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 12.047

PM7_Global_Hardness_ev 6.0235

PM7_Global_Softness_ev 0.1660164356271271

PM7_Chemical_Potential_ev -2.5945

PM7_Electronigativity_ev 2.5945

PM7_Back_Donation_Energy_ev -1.505875

PM7_Electrophilicity_ev 0.5587640283888105

OPENEYE_Name (2~{R})-2-ethyl-~{N}-[(2~{R})-2-ethylhexyl]hexan-1-amine

SMILES CCCCC(CC)CNCC(CC)CCCC

Canonical_SMILES CCCC[C@H](CNC[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

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/t15-,16-/m1/s1

AuxInfo 1/0/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)/rA:52cCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;9,5.1962,0;4,-2,0;8.7321,.7321,0;1,0,0;8.5,4.3301,0;4,-1,0;7.866,1.2321,0;2,0,0;8,3.4641,0;3,0,0;7.5,2.5981,0;5,0,0;6.5,.866,0;4,0,0;7,1.7321,0;6,0,0;0,-.5,0;0,.5,0;-.5,0,0;9.433,4.9462,0;8.567,5.4462,0;9.25,5.6292,0;4.5,-2,0;3.5,-2,0;4,-2.5,0;8.4821,.299,0;8.9821,1.1651,0;9.1651,.4821,0;1,.5,0;1,-.5,0;8.933,4.0801,0;8.067,4.5801,0;3.5,-1,0;4.5,-1,0;8.116,1.6651,0;7.616,.799,0;2,-.5,0;2,.5,0;8.433,3.2141,0;7.567,3.7141,0;3,-.5,0;3,.5,0;7.933,2.3481,0;7.067,2.8481,0;5,.5,0;5,-.5,0;6.067,1.116,0;6.933,.616,0;4,.5,0;6.567,1.9821,0;6.25,-.433,0;

Duplicates ChEBI193588_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193588_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193588_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193588_s0_p0.sdf

Formula	C₁₆H₃₅N
MW	241.46
InChIKey	SAIKULLUBZKPDA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.3
logP	5.3997
PSA	12.03
MR	81.8277
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.04023
PM7_Total_Energy_ev	-2625.42825
PM7_Electronic_Energy_ev	-21313.28982
PM7_Dipole_Debye	1.58979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	3.429
PM7_COSMO_Area_square_ang	332.69
PM7_COSMO_Volue_cubic_ang	387.01
PM7_Electron_Affinity_ev	-3.429
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	12.047
PM7_Global_Hardness_ev	6.0235
PM7_Global_Softness_ev	0.1660164356271271
PM7_Chemical_Potential_ev	-2.5945
PM7_Electronigativity_ev	2.5945
PM7_Back_Donation_Energy_ev	-1.505875
PM7_Electrophilicity_ev	0.5587640283888105
OPENEYE_Name	(2~{R})-2-ethyl-~{N}-[(2~{R})-2-ethylhexyl]hexan-1-amine
SMILES	CCCCC(CC)CNCC(CC)CCCC
Canonical_SMILES	CCCC[C@H](CNC[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
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/t15-,16-/m1/s1
AuxInfo	1/0/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)/rA:52cCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;9,5.1962,0;4,-2,0;8.7321,.7321,0;1,0,0;8.5,4.3301,0;4,-1,0;7.866,1.2321,0;2,0,0;8,3.4641,0;3,0,0;7.5,2.5981,0;5,0,0;6.5,.866,0;4,0,0;7,1.7321,0;6,0,0;0,-.5,0;0,.5,0;-.5,0,0;9.433,4.9462,0;8.567,5.4462,0;9.25,5.6292,0;4.5,-2,0;3.5,-2,0;4,-2.5,0;8.4821,.299,0;8.9821,1.1651,0;9.1651,.4821,0;1,.5,0;1,-.5,0;8.933,4.0801,0;8.067,4.5801,0;3.5,-1,0;4.5,-1,0;8.116,1.6651,0;7.616,.799,0;2,-.5,0;2,.5,0;8.433,3.2141,0;7.567,3.7141,0;3,-.5,0;3,.5,0;7.933,2.3481,0;7.067,2.8481,0;5,.5,0;5,-.5,0;6.067,1.116,0;6.933,.616,0;4,.5,0;6.567,1.9821,0;6.25,-.433,0;
Duplicates	ChEBI193588_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193588_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193588_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193588_s0_p0.sdf