CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3565_m1 (1376)

Formula C₁₇H₃₈N

MW 256.49

InChIKey GLFDLEXFOHUASB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 14

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 6.92

logP 5.3937

PSA 0

MR 86.2074

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.31086

PM7_Total_Energy_ev -2782.50463

PM7_Electronic_Energy_ev -20690.71321

PM7_Dipole_Debye 32.95853

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.185

PM7_LUMO_Energy_ev -4.122

PM7_COSMO_Area_square_ang 384.86

PM7_COSMO_Volue_cubic_ang 407.55

PM7_Electron_Affinity_ev 4.122

PM7_Ionization_Energy_ev 12.185

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -8.1535

PM7_Electronigativity_ev 8.1535

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 8.24501578196701

OPENEYE_Name trimethyl(tetradecyl)ammonium

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

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

InChI 1/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1

InChI_3D 1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(2,3,4)/CRV:18+1/rA:56nCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s2s3s4s17;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;/rC:;-13,2,0;-12,3,0;-12,1,0;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;.5,0,0;0,-.5,0;-.5,0,0;-13,1.5,0;-13,2.5,0;-13.5,2,0;-12.5,3,0;-11.5,3,0;-12,3.5,0;-11.5,1,0;-12.5,1,0;-12,.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;-5,2.5,0;-5,1.5,0;-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;-11,1.5,0;-11,2.5,0;

Duplicates ChEBI3565_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3565_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3565_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3565_m1.sdf

Formula	C₁₇H₃₈N
MW	256.49
InChIKey	GLFDLEXFOHUASB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	14
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	6.92
logP	5.3937
PSA	0
MR	86.2074
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.31086
PM7_Total_Energy_ev	-2782.50463
PM7_Electronic_Energy_ev	-20690.71321
PM7_Dipole_Debye	32.95853
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.185
PM7_LUMO_Energy_ev	-4.122
PM7_COSMO_Area_square_ang	384.86
PM7_COSMO_Volue_cubic_ang	407.55
PM7_Electron_Affinity_ev	4.122
PM7_Ionization_Energy_ev	12.185
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-8.1535
PM7_Electronigativity_ev	8.1535
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	8.24501578196701
OPENEYE_Name	trimethyl(tetradecyl)ammonium
SMILES	CCCCCCCCCCCCCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCC[N+](C)(C)C
InChI	1/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1
InChI_3D	1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(2,3,4)/CRV:18+1/rA:56nCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s2s3s4s17;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;/rC:;-13,2,0;-12,3,0;-12,1,0;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;.5,0,0;0,-.5,0;-.5,0,0;-13,1.5,0;-13,2.5,0;-13.5,2,0;-12.5,3,0;-11.5,3,0;-12,3.5,0;-11.5,1,0;-12.5,1,0;-12,.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;-5,2.5,0;-5,1.5,0;-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;-11,1.5,0;-11,2.5,0;
Duplicates	ChEBI3565_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3565_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3565_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3565_m1.sdf