CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13969_m1 (11735)

Formula C₂₀H₄₄N

MW 298.57

InChIKey JVCWUSHFUPUBHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 16

Unbranched_Chain 10

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 8.3

logP 6.564

PSA 0

MR 100.628

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.55479

PM7_Total_Energy_ev -3232.47139

PM7_Electronic_Energy_ev -26292.52348

PM7_Dipole_Debye 11.83583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.657

PM7_LUMO_Energy_ev -3.876

PM7_COSMO_Area_square_ang 439.76

PM7_COSMO_Volue_cubic_ang 469.45

PM7_Electron_Affinity_ev 3.876

PM7_Ionization_Energy_ev 12.657

PM7_Energy_Gap_ev 8.781

PM7_Global_Hardness_ev 4.3905

PM7_Global_Softness_ev 0.2277644915157727

PM7_Chemical_Potential_ev -8.2665

PM7_Electronigativity_ev 8.2665

PM7_Back_Donation_Energy_ev -1.097625

PM7_Electrophilicity_ev 7.782145797745131

OPENEYE_Name decyl-dimethyl-octyl-ammonium

SMILES CCCCCCCCCC[N+](C)(C)CCCCCCCC

Canonical_SMILES CCCCCCCCCC[N+](CCCCCCCC)(C)C

InChI 1/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1

InChI_3D 1S/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,16,17,18,19,20,21/E:(3,4)/CRV:21+1/rA:65nCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s11;s10;s12;s13;s14;s15;s16;s17;s18;s3s4s19s20;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;s20;s20;/rC:;-6,12,0;-7,4,0;-6,3,0;0,1,0;-6,11,0;0,2,0;-6,10,0;0,3,0;-6,9,0;0,4,0;-1,4,0;-6,8,0;-2,4,0;-6,7,0;-3,4,0;-6,6,0;-4,4,0;-6,5,0;-5,4,0;-6,4,0;.5,0,0;0,-.5,0;-.5,0,0;-5.5,12,0;-6.5,12,0;-6,12.5,0;-7,4.5,0;-7,3.5,0;-7.5,4,0;-5.5,3,0;-6.5,3,0;-6,2.5,0;-.5,1,0;.5,1,0;-6.5,11,0;-5.5,11,0;-.5,2,0;.5,2,0;-6.5,10,0;-5.5,10,0;-.5,3,0;.5,3,0;-6.5,9,0;-5.5,9,0;0,4.5,0;.5,4,0;-1,4.5,0;-1,3.5,0;-5.5,8,0;-6.5,8,0;-2,4.5,0;-2,3.5,0;-6.5,7,0;-5.5,7,0;-3,4.5,0;-3,3.5,0;-6.5,6,0;-5.5,6,0;-4,4.5,0;-4,3.5,0;-6.5,5,0;-5.5,5,0;-5,4.5,0;-5,3.5,0;

Duplicates DB13969_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13969_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13969_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13969_m1.sdf

Formula	C₂₀H₄₄N
MW	298.57
InChIKey	JVCWUSHFUPUBHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	16
Unbranched_Chain	10
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	8.3
logP	6.564
PSA	0
MR	100.628
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.55479
PM7_Total_Energy_ev	-3232.47139
PM7_Electronic_Energy_ev	-26292.52348
PM7_Dipole_Debye	11.83583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.657
PM7_LUMO_Energy_ev	-3.876
PM7_COSMO_Area_square_ang	439.76
PM7_COSMO_Volue_cubic_ang	469.45
PM7_Electron_Affinity_ev	3.876
PM7_Ionization_Energy_ev	12.657
PM7_Energy_Gap_ev	8.781
PM7_Global_Hardness_ev	4.3905
PM7_Global_Softness_ev	0.2277644915157727
PM7_Chemical_Potential_ev	-8.2665
PM7_Electronigativity_ev	8.2665
PM7_Back_Donation_Energy_ev	-1.097625
PM7_Electrophilicity_ev	7.782145797745131
OPENEYE_Name	decyl-dimethyl-octyl-ammonium
SMILES	CCCCCCCCCC[N+](C)(C)CCCCCCCC
Canonical_SMILES	CCCCCCCCCC[N+](CCCCCCCC)(C)C
InChI	1/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1
InChI_3D	1S/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,16,17,18,19,20,21/E:(3,4)/CRV:21+1/rA:65nCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s11;s10;s12;s13;s14;s15;s16;s17;s18;s3s4s19s20;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;s20;s20;/rC:;-6,12,0;-7,4,0;-6,3,0;0,1,0;-6,11,0;0,2,0;-6,10,0;0,3,0;-6,9,0;0,4,0;-1,4,0;-6,8,0;-2,4,0;-6,7,0;-3,4,0;-6,6,0;-4,4,0;-6,5,0;-5,4,0;-6,4,0;.5,0,0;0,-.5,0;-.5,0,0;-5.5,12,0;-6.5,12,0;-6,12.5,0;-7,4.5,0;-7,3.5,0;-7.5,4,0;-5.5,3,0;-6.5,3,0;-6,2.5,0;-.5,1,0;.5,1,0;-6.5,11,0;-5.5,11,0;-.5,2,0;.5,2,0;-6.5,10,0;-5.5,10,0;-.5,3,0;.5,3,0;-6.5,9,0;-5.5,9,0;0,4.5,0;.5,4,0;-1,4.5,0;-1,3.5,0;-5.5,8,0;-6.5,8,0;-2,4.5,0;-2,3.5,0;-6.5,7,0;-5.5,7,0;-3,4.5,0;-3,3.5,0;-6.5,6,0;-5.5,6,0;-4,4.5,0;-4,3.5,0;-6.5,5,0;-5.5,5,0;-5,4.5,0;-5,3.5,0;
Duplicates	DB13969_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13969_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13969_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13969_m1.sdf