CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11594 (9313)

Formula C₂₂H₄₀NO

MW 334.56

InChIKey YXUPZGKORWTXID-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.31

logP 6.0627

PSA 9.23

MR 107.413

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.65011

PM7_Total_Energy_ev -3717.84949

PM7_Electronic_Energy_ev -34494.43816

PM7_Dipole_Debye 12.14443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.575

PM7_LUMO_Energy_ev -4.044

PM7_COSMO_Area_square_ang 392.68

PM7_COSMO_Volue_cubic_ang 503.47

PM7_Electron_Affinity_ev 4.044

PM7_Ionization_Energy_ev 11.575

PM7_Energy_Gap_ev 7.531

PM7_Global_Hardness_ev 3.7655

PM7_Global_Softness_ev 0.2655689815429558

PM7_Chemical_Potential_ev -7.8095

PM7_Electronigativity_ev 7.8095

PM7_Back_Donation_Energy_ev -0.941375

PM7_Electrophilicity_ev 8.09829906386934

OPENEYE_Name dodecyl-dimethyl-(2-phenoxyethyl)ammonium

SMILES c1ccc(cc1)OCC[N+](C)(C)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC[N+](CCOc1ccccc1)(C)C

InChI 1/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1

InChI_3D 1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1

AuxInfo 1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,1,2,3,19,4,5,20,21,22,6,23,24/E:(2,3)(14,15)(17,18)/CRV:23+1/rA:64nCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;;s21;s8s9s20s21;s6s22;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.4019,14.9027,0;3.4641,5.0104,0;3.0981,3.6444,0;-2.9019,14.0367,0;-2.4019,13.1707,0;-1.9019,12.3046,0;-1.4019,11.4386,0;-.9019,10.5726,0;-.4019,9.7066,0;.0981,8.8405,0;.5981,7.9745,0;1.0981,7.1085,0;1.5981,6.2425,0;2.0981,5.3764,0;1.7321,4.0104,0;.866,3.5104,0;2.5981,4.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9689,15.1527,0;-3.8349,14.6527,0;-3.6519,15.3357,0;3.2141,5.4434,0;3.7141,4.5774,0;3.8971,5.2604,0;3.5311,3.8944,0;2.6651,3.3944,0;3.3481,3.2114,0;-3.3349,13.7867,0;-2.4689,14.2867,0;-2.8349,12.9207,0;-1.9689,13.4207,0;-2.3349,12.0546,0;-1.4689,12.5546,0;-.9689,11.6886,0;-1.8349,11.1886,0;-.4689,10.8226,0;-1.3349,10.3226,0;.0311,9.9566,0;-.8349,9.4566,0;.5311,9.0905,0;-.3349,8.5905,0;1.0311,8.2245,0;.1651,7.7245,0;1.5311,7.3585,0;.6651,6.8585,0;2.0311,6.4925,0;1.1651,5.9925,0;2.5311,5.6264,0;1.6651,5.1264,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;

Duplicates DB11594

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11594.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11594.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11594.sdf

Formula	C₂₂H₄₀NO
MW	334.56
InChIKey	YXUPZGKORWTXID-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.31
logP	6.0627
PSA	9.23
MR	107.413
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.65011
PM7_Total_Energy_ev	-3717.84949
PM7_Electronic_Energy_ev	-34494.43816
PM7_Dipole_Debye	12.14443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.575
PM7_LUMO_Energy_ev	-4.044
PM7_COSMO_Area_square_ang	392.68
PM7_COSMO_Volue_cubic_ang	503.47
PM7_Electron_Affinity_ev	4.044
PM7_Ionization_Energy_ev	11.575
PM7_Energy_Gap_ev	7.531
PM7_Global_Hardness_ev	3.7655
PM7_Global_Softness_ev	0.2655689815429558
PM7_Chemical_Potential_ev	-7.8095
PM7_Electronigativity_ev	7.8095
PM7_Back_Donation_Energy_ev	-0.941375
PM7_Electrophilicity_ev	8.09829906386934
OPENEYE_Name	dodecyl-dimethyl-(2-phenoxyethyl)ammonium
SMILES	c1ccc(cc1)OCC[N+](C)(C)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC[N+](CCOc1ccccc1)(C)C
InChI	1/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1
InChI_3D	1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1
AuxInfo	1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,1,2,3,19,4,5,20,21,22,6,23,24/E:(2,3)(14,15)(17,18)/CRV:23+1/rA:64nCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;;s21;s8s9s20s21;s6s22;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.4019,14.9027,0;3.4641,5.0104,0;3.0981,3.6444,0;-2.9019,14.0367,0;-2.4019,13.1707,0;-1.9019,12.3046,0;-1.4019,11.4386,0;-.9019,10.5726,0;-.4019,9.7066,0;.0981,8.8405,0;.5981,7.9745,0;1.0981,7.1085,0;1.5981,6.2425,0;2.0981,5.3764,0;1.7321,4.0104,0;.866,3.5104,0;2.5981,4.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9689,15.1527,0;-3.8349,14.6527,0;-3.6519,15.3357,0;3.2141,5.4434,0;3.7141,4.5774,0;3.8971,5.2604,0;3.5311,3.8944,0;2.6651,3.3944,0;3.3481,3.2114,0;-3.3349,13.7867,0;-2.4689,14.2867,0;-2.8349,12.9207,0;-1.9689,13.4207,0;-2.3349,12.0546,0;-1.4689,12.5546,0;-.9689,11.6886,0;-1.8349,11.1886,0;-.4689,10.8226,0;-1.3349,10.3226,0;.0311,9.9566,0;-.8349,9.4566,0;.5311,9.0905,0;-.3349,8.5905,0;1.0311,8.2245,0;.1651,7.7245,0;1.5311,7.3585,0;.6651,6.8585,0;2.0311,6.4925,0;1.1651,5.9925,0;2.5311,5.6264,0;1.6651,5.1264,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;
Duplicates	DB11594
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11594.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11594.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11594.sdf