CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11583 (9302)

Formula C₂₅H₄₆N

MW 360.65

InChIKey QDYLMAYUEZBUFO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 72

Rotat_Bonds 17

Unbranched_Chain 16

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 9.6

logP 7.7443

PSA 0

MR 120.308

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.38292

PM7_Total_Energy_ev -3873.15193

PM7_Electronic_Energy_ev -32816.66413

PM7_Dipole_Debye 29.41331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.011

PM7_LUMO_Energy_ev -4.002

PM7_COSMO_Area_square_ang 493.46

PM7_COSMO_Volue_cubic_ang 549.39

PM7_Electron_Affinity_ev 4.002

PM7_Ionization_Energy_ev 12.011

PM7_Energy_Gap_ev 8.009

PM7_Global_Hardness_ev 4.0045

PM7_Global_Softness_ev 0.24971906605069297

PM7_Chemical_Potential_ev -8.0065

PM7_Electronigativity_ev 8.0065

PM7_Back_Donation_Energy_ev -1.001125

PM7_Electrophilicity_ev 8.004000780372081

OPENEYE_Name benzyl-hexadecyl-dimethyl-ammonium

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

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

InChI 1/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1

InChI_3D 1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1

AuxInfo 1/0/N:7,8,9,11,12,13,14,15,16,17,18,19,20,21,22,23,1,2,3,24,4,5,25,10,6,26/E:(2,3)(18,19)(21,22)/CRV:26+1/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s8s9s10s25;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;s24;s24;s25;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;16,4.0104,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;15,4.0104,0;14,4.0104,0;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;16,3.5104,0;16,4.5104,0;16.5,4.0104,0;-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;15,4.5104,0;15,3.5104,0;14,4.5104,0;14,3.5104,0;13,4.5104,0;13,3.5104,0;12,4.5104,0;12,3.5104,0;11,4.5104,0;11,3.5104,0;10,4.5104,0;10,3.5104,0;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;

Duplicates DB11583

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11583.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11583.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11583.sdf

Formula	C₂₅H₄₆N
MW	360.65
InChIKey	QDYLMAYUEZBUFO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	72
Rotat_Bonds	17
Unbranched_Chain	16
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	9.6
logP	7.7443
PSA	0
MR	120.308
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.38292
PM7_Total_Energy_ev	-3873.15193
PM7_Electronic_Energy_ev	-32816.66413
PM7_Dipole_Debye	29.41331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.011
PM7_LUMO_Energy_ev	-4.002
PM7_COSMO_Area_square_ang	493.46
PM7_COSMO_Volue_cubic_ang	549.39
PM7_Electron_Affinity_ev	4.002
PM7_Ionization_Energy_ev	12.011
PM7_Energy_Gap_ev	8.009
PM7_Global_Hardness_ev	4.0045
PM7_Global_Softness_ev	0.24971906605069297
PM7_Chemical_Potential_ev	-8.0065
PM7_Electronigativity_ev	8.0065
PM7_Back_Donation_Energy_ev	-1.001125
PM7_Electrophilicity_ev	8.004000780372081
OPENEYE_Name	benzyl-hexadecyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C[N+](C)(C)CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C
InChI	1/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1
InChI_3D	1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1
AuxInfo	1/0/N:7,8,9,11,12,13,14,15,16,17,18,19,20,21,22,23,1,2,3,24,4,5,25,10,6,26/E:(2,3)(18,19)(21,22)/CRV:26+1/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s8s9s10s25;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;s24;s24;s25;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;16,4.0104,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;15,4.0104,0;14,4.0104,0;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;16,3.5104,0;16,4.5104,0;16.5,4.0104,0;-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;15,4.5104,0;15,3.5104,0;14,4.5104,0;14,3.5104,0;13,4.5104,0;13,3.5104,0;12,4.5104,0;12,3.5104,0;11,4.5104,0;11,3.5104,0;10,4.5104,0;10,3.5104,0;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;
Duplicates	DB11583
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11583.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11583.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11583.sdf