CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05398_m1 (5416)

Formula C₁₆H₃₃NO₂

MW 271.44

InChIKey DVEKCXOJTLDBFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 14

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 4.0683

PSA 37.3

MR 83.1722

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.71237

PM7_Total_Energy_ev -3187.5926

PM7_Electronic_Energy_ev -25739.08817

PM7_Dipole_Debye 13.17367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 324.45

PM7_COSMO_Volue_cubic_ang 408.08

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -4.5985

PM7_Electronigativity_ev 4.5985

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 2.5093392963094816

OPENEYE_Name 2-[dodecyl(dimethyl)ammonio]acetate

SMILES C(=O)(C[N+](C)(C)CCCCCCCCCCCC)[O-]

Canonical_SMILES CCCCCCCCCCCC[N+](CC(=O)O)(C)C

InChI 1/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h4-15H2,1-3H3

InChI_3D 1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h4-15H2,1-3H3/p+1

AuxInfo 1/0/N:2,3,4,6,7,8,9,10,11,12,13,14,15,16,5,1,17,18,19/E:(2,3)(18,19)/CRV:17+1,18-1/rA:52nCCCCCCCCCCCCCCCCN+O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3s4s5s16;s1;d1;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;/rC:;9.3923,-7.7321,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;8.5263,-7.2321,0;7.6603,-6.7321,0;6.7942,-6.2321,0;5.9282,-5.7321,0;5.0622,-5.2321,0;4.1962,-4.7321,0;3.3301,-4.2321,0;2.4641,-3.7321,0;1.5981,-3.2321,0;.7321,-2.7321,0;-.134,-2.2321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;9.6423,-7.299,0;9.1423,-8.1651,0;9.8253,-7.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;8.2763,-7.6651,0;8.7763,-6.799,0;7.4103,-7.1651,0;7.9103,-6.299,0;6.5442,-6.6651,0;7.0442,-5.799,0;5.6782,-6.1651,0;6.1782,-5.299,0;4.8122,-5.6651,0;5.3122,-4.799,0;4.4462,-4.299,0;3.9462,-5.1651,0;3.5801,-3.799,0;3.0801,-4.6651,0;2.7141,-3.299,0;2.2141,-4.1651,0;1.8481,-2.799,0;1.3481,-3.6651,0;.9821,-2.299,0;.4821,-3.1651,0;.116,-1.799,0;-.384,-2.6651,0;

Duplicates DB05398_m1;DB07631

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05398_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05398_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05398_m1.sdf

Formula	C₁₆H₃₃NO₂
MW	271.44
InChIKey	DVEKCXOJTLDBFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	14
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	4.0683
PSA	37.3
MR	83.1722
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.71237
PM7_Total_Energy_ev	-3187.5926
PM7_Electronic_Energy_ev	-25739.08817
PM7_Dipole_Debye	13.17367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	324.45
PM7_COSMO_Volue_cubic_ang	408.08
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-4.5985
PM7_Electronigativity_ev	4.5985
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	2.5093392963094816
OPENEYE_Name	2-[dodecyl(dimethyl)ammonio]acetate
SMILES	C(=O)(C[N+](C)(C)CCCCCCCCCCCC)[O-]
Canonical_SMILES	CCCCCCCCCCCC[N+](CC(=O)O)(C)C
InChI	1/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h4-15H2,1-3H3
InChI_3D	1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h4-15H2,1-3H3/p+1
AuxInfo	1/0/N:2,3,4,6,7,8,9,10,11,12,13,14,15,16,5,1,17,18,19/E:(2,3)(18,19)/CRV:17+1,18-1/rA:52nCCCCCCCCCCCCCCCCN+O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3s4s5s16;s1;d1;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;/rC:;9.3923,-7.7321,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;8.5263,-7.2321,0;7.6603,-6.7321,0;6.7942,-6.2321,0;5.9282,-5.7321,0;5.0622,-5.2321,0;4.1962,-4.7321,0;3.3301,-4.2321,0;2.4641,-3.7321,0;1.5981,-3.2321,0;.7321,-2.7321,0;-.134,-2.2321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;9.6423,-7.299,0;9.1423,-8.1651,0;9.8253,-7.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;8.2763,-7.6651,0;8.7763,-6.799,0;7.4103,-7.1651,0;7.9103,-6.299,0;6.5442,-6.6651,0;7.0442,-5.799,0;5.6782,-6.1651,0;6.1782,-5.299,0;4.8122,-5.6651,0;5.3122,-4.799,0;4.4462,-4.299,0;3.9462,-5.1651,0;3.5801,-3.799,0;3.0801,-4.6651,0;2.7141,-3.299,0;2.2141,-4.1651,0;1.8481,-2.799,0;1.3481,-3.6651,0;.9821,-2.299,0;.4821,-3.1651,0;.116,-1.799,0;-.384,-2.6651,0;
Duplicates	DB05398_m1;DB07631
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05398_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05398_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05398_m1.sdf