CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3567_m1 (1378)

Formula C₁₉H₄₂N

MW 284.55

InChIKey RLGQACBPNDBWTB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 16

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.91

logP 6.1739

PSA 0

MR 95.8214

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.32471

PM7_Total_Energy_ev -3082.4259

PM7_Electronic_Energy_ev -23669.01095

PM7_Dipole_Debye 38.79494

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.026

PM7_LUMO_Energy_ev -4.122

PM7_COSMO_Area_square_ang 424.9

PM7_COSMO_Volue_cubic_ang 451.4

PM7_Electron_Affinity_ev 4.122

PM7_Ionization_Energy_ev 12.026

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -8.074

PM7_Electronigativity_ev 8.074

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 8.247656376518218

OPENEYE_Name hexadecyl(trimethyl)ammonium

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

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

InChI 1/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1

InChI_3D 1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(2,3,4)/CRV:20+1/rA:62nCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2s3s4s19;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;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-15,2,0;-14,3,0;-14,1,0;0,1,0;0,2,0;-1,2,0;-2,2,0;-3,2,0;-4,2,0;-5,2,0;-6,2,0;-7,2,0;-8,2,0;-9,2,0;-10,2,0;-11,2,0;-12,2,0;-13,2,0;-14,2,0;.5,0,0;0,-.5,0;-.5,0,0;-15,1.5,0;-15,2.5,0;-15.5,2,0;-14.5,3,0;-13.5,3,0;-14,3.5,0;-13.5,1,0;-14.5,1,0;-14,.5,0;-.5,1,0;.5,1,0;0,2.5,0;.5,2,0;-1,1.5,0;-1,2.5,0;-2,1.5,0;-2,2.5,0;-3,1.5,0;-3,2.5,0;-4,1.5,0;-4,2.5,0;-5,1.5,0;-5,2.5,0;-6,2.5,0;-6,1.5,0;-7,2.5,0;-7,1.5,0;-8,2.5,0;-8,1.5,0;-9,2.5,0;-9,1.5,0;-10,2.5,0;-10,1.5,0;-11,2.5,0;-11,1.5,0;-12,2.5,0;-12,1.5,0;-13,1.5,0;-13,2.5,0;

Duplicates ChEBI3567_m1;ChEBI32263_m2;ChEBI39561;ChEBI53581_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3567_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3567_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3567_m1.sdf

Formula	C₁₉H₄₂N
MW	284.55
InChIKey	RLGQACBPNDBWTB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	16
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.91
logP	6.1739
PSA	0
MR	95.8214
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.32471
PM7_Total_Energy_ev	-3082.4259
PM7_Electronic_Energy_ev	-23669.01095
PM7_Dipole_Debye	38.79494
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.026
PM7_LUMO_Energy_ev	-4.122
PM7_COSMO_Area_square_ang	424.9
PM7_COSMO_Volue_cubic_ang	451.4
PM7_Electron_Affinity_ev	4.122
PM7_Ionization_Energy_ev	12.026
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-8.074
PM7_Electronigativity_ev	8.074
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	8.247656376518218
OPENEYE_Name	hexadecyl(trimethyl)ammonium
SMILES	CCCCCCCCCCCCCCCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCC[N+](C)(C)C
InChI	1/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1
InChI_3D	1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(2,3,4)/CRV:20+1/rA:62nCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s2s3s4s19;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;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-15,2,0;-14,3,0;-14,1,0;0,1,0;0,2,0;-1,2,0;-2,2,0;-3,2,0;-4,2,0;-5,2,0;-6,2,0;-7,2,0;-8,2,0;-9,2,0;-10,2,0;-11,2,0;-12,2,0;-13,2,0;-14,2,0;.5,0,0;0,-.5,0;-.5,0,0;-15,1.5,0;-15,2.5,0;-15.5,2,0;-14.5,3,0;-13.5,3,0;-14,3.5,0;-13.5,1,0;-14.5,1,0;-14,.5,0;-.5,1,0;.5,1,0;0,2.5,0;.5,2,0;-1,1.5,0;-1,2.5,0;-2,1.5,0;-2,2.5,0;-3,1.5,0;-3,2.5,0;-4,1.5,0;-4,2.5,0;-5,1.5,0;-5,2.5,0;-6,2.5,0;-6,1.5,0;-7,2.5,0;-7,1.5,0;-8,2.5,0;-8,1.5,0;-9,2.5,0;-9,1.5,0;-10,2.5,0;-10,1.5,0;-11,2.5,0;-11,1.5,0;-12,2.5,0;-12,1.5,0;-13,1.5,0;-13,2.5,0;
Duplicates	ChEBI3567_m1;ChEBI32263_m2;ChEBI39561;ChEBI53581_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3567_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3567_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3567_m1.sdf