CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13774 (11558)

Formula C₂₃H₄₂N

MW 332.59

InChIKey WNBGYVXHFTYOBY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 15

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 8.61

logP 6.9641

PSA 0

MR 110.694

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.35617

PM7_Total_Energy_ev -3573.23118

PM7_Electronic_Energy_ev -29616.269

PM7_Dipole_Debye 24.112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.164

PM7_LUMO_Energy_ev -4.002

PM7_COSMO_Area_square_ang 456.7

PM7_COSMO_Volue_cubic_ang 504.45

PM7_Electron_Affinity_ev 4.002

PM7_Ionization_Energy_ev 12.164

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -8.083

PM7_Electronigativity_ev 8.083

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 8.004764641019358

OPENEYE_Name benzyl-dimethyl-tetradecyl-ammonium

SMILES c1ccc(cc1)C[N+](C)(C)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C

InChI 1/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1

InChI_3D 1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1

AuxInfo 1/0/N:7,8,9,11,12,13,14,15,16,17,18,19,20,21,1,2,3,22,4,5,23,10,6,24/E:(2,3)(16,17)(19,20)/CRV:24+1/rA:66nCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s8s9s10s23;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;s23;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-14,4.0104,0;1,4.0104,0;0,5.0104,0;0,3.0104,0;-13,4.0104,0;-12,4.0104,0;-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;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-14,3.5104,0;-14,4.5104,0;-14.5,4.0104,0;1,3.5104,0;1,4.5104,0;1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-13,4.5104,0;-13,3.5104,0;-12,4.5104,0;-12,3.5104,0;-11,4.5104,0;-11,3.5104,0;-10,3.5104,0;-10,4.5104,0;-9,3.5104,0;-9,4.5104,0;-8,3.5104,0;-8,4.5104,0;-7,3.5104,0;-7,4.5104,0;-6,3.5104,0;-6,4.5104,0;-5,3.5104,0;-5,4.5104,0;-4,3.5104,0;-4,4.5104,0;-3,3.5104,0;-3,4.5104,0;-2,3.5104,0;-2,4.5104,0;-1,3.5104,0;-1,4.5104,0;

Duplicates DB13774;DB16590_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13774.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13774.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13774.sdf

Formula	C₂₃H₄₂N
MW	332.59
InChIKey	WNBGYVXHFTYOBY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	15
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	8.61
logP	6.9641
PSA	0
MR	110.694
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.35617
PM7_Total_Energy_ev	-3573.23118
PM7_Electronic_Energy_ev	-29616.269
PM7_Dipole_Debye	24.112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.164
PM7_LUMO_Energy_ev	-4.002
PM7_COSMO_Area_square_ang	456.7
PM7_COSMO_Volue_cubic_ang	504.45
PM7_Electron_Affinity_ev	4.002
PM7_Ionization_Energy_ev	12.164
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-8.083
PM7_Electronigativity_ev	8.083
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	8.004764641019358
OPENEYE_Name	benzyl-dimethyl-tetradecyl-ammonium
SMILES	c1ccc(cc1)C[N+](C)(C)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C
InChI	1/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1
InChI_3D	1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1
AuxInfo	1/0/N:7,8,9,11,12,13,14,15,16,17,18,19,20,21,1,2,3,22,4,5,23,10,6,24/E:(2,3)(16,17)(19,20)/CRV:24+1/rA:66nCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s8s9s10s23;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;s23;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-14,4.0104,0;1,4.0104,0;0,5.0104,0;0,3.0104,0;-13,4.0104,0;-12,4.0104,0;-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;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-14,3.5104,0;-14,4.5104,0;-14.5,4.0104,0;1,3.5104,0;1,4.5104,0;1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-13,4.5104,0;-13,3.5104,0;-12,4.5104,0;-12,3.5104,0;-11,4.5104,0;-11,3.5104,0;-10,3.5104,0;-10,4.5104,0;-9,3.5104,0;-9,4.5104,0;-8,3.5104,0;-8,4.5104,0;-7,3.5104,0;-7,4.5104,0;-6,3.5104,0;-6,4.5104,0;-5,3.5104,0;-5,4.5104,0;-4,3.5104,0;-4,4.5104,0;-3,3.5104,0;-3,4.5104,0;-2,3.5104,0;-2,4.5104,0;-1,3.5104,0;-1,4.5104,0;
Duplicates	DB13774;DB16590_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13774.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13774.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13774.sdf