CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13565 (11325)

Formula C₂₃H₄₂NO₂

MW 364.59

InChIKey BTAFSOGRDASALR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 68

Rotat_Bonds 19

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.62

logP 4.9089

PSA 40.46

MR 113.018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.43445

PM7_Total_Energy_ev -4163.00007

PM7_Electronic_Energy_ev -39146.70855

PM7_Dipole_Debye 11.05322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.933

PM7_LUMO_Energy_ev -4.056

PM7_COSMO_Area_square_ang 422.87

PM7_COSMO_Volue_cubic_ang 539.76

PM7_Electron_Affinity_ev 4.056

PM7_Ionization_Energy_ev 12.933

PM7_Energy_Gap_ev 8.877

PM7_Global_Hardness_ev 4.4385

PM7_Global_Softness_ev 0.22530134054297624

PM7_Chemical_Potential_ev -8.4945

PM7_Electronigativity_ev 8.4945

PM7_Back_Donation_Energy_ev -1.109625

PM7_Electrophilicity_ev 8.128481497127408

OPENEYE_Name benzyl-dodecyl-bis(2-hydroxyethyl)ammonium

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

Canonical_SMILES CCCCCCCCCCCC[N+](Cc1ccccc1)(CCO)CCO

InChI 1/C23H42NO2/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3/q+1

InChI_3D 1S/C23H42NO2/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3/q+1

AuxInfo 1/0/N:7,9,10,11,12,13,14,15,16,17,1,2,3,18,4,5,19,20,21,22,23,8,6,24,25,26/E:(12,13)(15,16)(18,19)(20,21)(25,26)/CRV:24+1/rA:68nCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;;;s20;s21;s8s19s20s21;s22;s23;s1;s2;s3;s4;s5;s7;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;s21;s21;s22;s22;s23;s23;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;12,4.0104,0;0,3.0104,0;11,4.0104,0;10,4.0104,0;9,4.0104,0;8,4.0104,0;7,4.0104,0;6,4.0104,0;5,4.0104,0;4,4.0104,0;3,4.0104,0;2,4.0104,0;1,4.0104,0;-1,4.0104,0;0,5.0104,0;-2,4.0104,0;0,6.0104,0;0,4.0104,0;-3,4.0104,0;0,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;12,4.5104,0;12,3.5104,0;12.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;11,3.5104,0;11,4.5104,0;10,3.5104,0;10,4.5104,0;9,4.5104,0;9,3.5104,0;8,4.5104,0;8,3.5104,0;7,4.5104,0;7,3.5104,0;6,4.5104,0;6,3.5104,0;5,4.5104,0;5,3.5104,0;4,4.5104,0;4,3.5104,0;3,4.5104,0;3,3.5104,0;2,4.5104,0;2,3.5104,0;1,4.5104,0;1,3.5104,0;-1,3.5104,0;-1,4.5104,0;-.5,5.0104,0;.5,5.0104,0;-2,4.5104,0;-2,3.5104,0;.5,6.0104,0;-.5,6.0104,0;-3.25,4.4434,0;.433,7.2604,0;

Duplicates DB13565

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13565.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13565.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13565.sdf

Formula	C₂₃H₄₂NO₂
MW	364.59
InChIKey	BTAFSOGRDASALR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	68
Rotat_Bonds	19
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.62
logP	4.9089
PSA	40.46
MR	113.018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.43445
PM7_Total_Energy_ev	-4163.00007
PM7_Electronic_Energy_ev	-39146.70855
PM7_Dipole_Debye	11.05322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.933
PM7_LUMO_Energy_ev	-4.056
PM7_COSMO_Area_square_ang	422.87
PM7_COSMO_Volue_cubic_ang	539.76
PM7_Electron_Affinity_ev	4.056
PM7_Ionization_Energy_ev	12.933
PM7_Energy_Gap_ev	8.877
PM7_Global_Hardness_ev	4.4385
PM7_Global_Softness_ev	0.22530134054297624
PM7_Chemical_Potential_ev	-8.4945
PM7_Electronigativity_ev	8.4945
PM7_Back_Donation_Energy_ev	-1.109625
PM7_Electrophilicity_ev	8.128481497127408
OPENEYE_Name	benzyl-dodecyl-bis(2-hydroxyethyl)ammonium
SMILES	c1ccc(cc1)C[N+](CCCCCCCCCCCC)(CCO)CCO
Canonical_SMILES	CCCCCCCCCCCC[N+](Cc1ccccc1)(CCO)CCO
InChI	1/C23H42NO2/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3/q+1
InChI_3D	1S/C23H42NO2/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3/q+1
AuxInfo	1/0/N:7,9,10,11,12,13,14,15,16,17,1,2,3,18,4,5,19,20,21,22,23,8,6,24,25,26/E:(12,13)(15,16)(18,19)(20,21)(25,26)/CRV:24+1/rA:68nCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;;;s20;s21;s8s19s20s21;s22;s23;s1;s2;s3;s4;s5;s7;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;s21;s21;s22;s22;s23;s23;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;12,4.0104,0;0,3.0104,0;11,4.0104,0;10,4.0104,0;9,4.0104,0;8,4.0104,0;7,4.0104,0;6,4.0104,0;5,4.0104,0;4,4.0104,0;3,4.0104,0;2,4.0104,0;1,4.0104,0;-1,4.0104,0;0,5.0104,0;-2,4.0104,0;0,6.0104,0;0,4.0104,0;-3,4.0104,0;0,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;12,4.5104,0;12,3.5104,0;12.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;11,3.5104,0;11,4.5104,0;10,3.5104,0;10,4.5104,0;9,4.5104,0;9,3.5104,0;8,4.5104,0;8,3.5104,0;7,4.5104,0;7,3.5104,0;6,4.5104,0;6,3.5104,0;5,4.5104,0;5,3.5104,0;4,4.5104,0;4,3.5104,0;3,4.5104,0;3,3.5104,0;2,4.5104,0;2,3.5104,0;1,4.5104,0;1,3.5104,0;-1,3.5104,0;-1,4.5104,0;-.5,5.0104,0;.5,5.0104,0;-2,4.5104,0;-2,3.5104,0;.5,6.0104,0;-.5,6.0104,0;-3.25,4.4434,0;.433,7.2604,0;
Duplicates	DB13565
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13565.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13565.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13565.sdf