CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04684_p7 (5003)

Formula C₁₂H₃₂N₃

MW 218.41

InChIKey MRNZSTMRDWRNNR-LCXSPQPBNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 47

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP -0.8456

PSA 71.89

MR 71.7876

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 512.05321

PM7_Total_Energy_ev -2441.0868

PM7_Electronic_Energy_ev -16402.23215

PM7_Dipole_Debye 0.53181

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -19.061

PM7_LUMO_Energy_ev -7.58

PM7_COSMO_Area_square_ang 332.39

PM7_COSMO_Volue_cubic_ang 333.48

PM7_Electron_Affinity_ev 7.58

PM7_Ionization_Energy_ev 19.061

PM7_Energy_Gap_ev 11.481

PM7_Global_Hardness_ev 5.7405

PM7_Global_Softness_ev 0.17420085358418255

PM7_Chemical_Potential_ev -13.3205

PM7_Electronigativity_ev 13.3205

PM7_Back_Donation_Energy_ev -1.435125

PM7_Electrophilicity_ev 15.454726961937114

OPENEYE_Name bis(6-azaniumylhexyl)ammonium

SMILES C(CCC[NH2+]CCCCCC[NH3+])CC[NH3+]

Canonical_SMILES [NH3+]CCCCCC[NH2+]CCCCCC[NH3+]

InChI 1/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2/p+3/fC12H32N3/h13-15H/q+3

InChI_3D 1S/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2/p+3

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:47nCCCCCCCCCCCCN+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s13;s14;s15;/rC:;4,4,0;1,0,0;4,3,0;-1,0,0;4,5,0;2,0,0;4,2,0;-2,0,0;4,6,0;3,0,0;4,1,0;-2,1,0;4,7,0;4,0,0;0,-.5,0;0,.5,0;3.5,4,0;4.5,4,0;1,.5,0;1,-.5,0;4.5,3,0;3.5,3,0;-1,-.5,0;-1,.5,0;3.5,5,0;4.5,5,0;2,.5,0;2,-.5,0;4.5,2,0;3.5,2,0;-2.5,0,0;-2,-.5,0;3.5,6,0;4.5,6,0;3,.5,0;3,-.5,0;4.5,1,0;3.5,1,0;-2.5,1,0;-1.5,1,0;3.5,7,0;4.5,7,0;4.5,0,0;-2,1.5,0;4,7.5,0;4,-.5,0;

Duplicates DB04684_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04684_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04684_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04684_p7.sdf

Formula	C₁₂H₃₂N₃
MW	218.41
InChIKey	MRNZSTMRDWRNNR-LCXSPQPBNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	47
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	-0.8456
PSA	71.89
MR	71.7876
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	512.05321
PM7_Total_Energy_ev	-2441.0868
PM7_Electronic_Energy_ev	-16402.23215
PM7_Dipole_Debye	0.53181
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-19.061
PM7_LUMO_Energy_ev	-7.58
PM7_COSMO_Area_square_ang	332.39
PM7_COSMO_Volue_cubic_ang	333.48
PM7_Electron_Affinity_ev	7.58
PM7_Ionization_Energy_ev	19.061
PM7_Energy_Gap_ev	11.481
PM7_Global_Hardness_ev	5.7405
PM7_Global_Softness_ev	0.17420085358418255
PM7_Chemical_Potential_ev	-13.3205
PM7_Electronigativity_ev	13.3205
PM7_Back_Donation_Energy_ev	-1.435125
PM7_Electrophilicity_ev	15.454726961937114
OPENEYE_Name	bis(6-azaniumylhexyl)ammonium
SMILES	C(CCC[NH2+]CCCCCC[NH3+])CC[NH3+]
Canonical_SMILES	[NH3+]CCCCCC[NH2+]CCCCCC[NH3+]
InChI	1/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2/p+3/fC12H32N3/h13-15H/q+3
InChI_3D	1S/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2/p+3
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:47nCCCCCCCCCCCCN+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s13;s14;s15;/rC:;4,4,0;1,0,0;4,3,0;-1,0,0;4,5,0;2,0,0;4,2,0;-2,0,0;4,6,0;3,0,0;4,1,0;-2,1,0;4,7,0;4,0,0;0,-.5,0;0,.5,0;3.5,4,0;4.5,4,0;1,.5,0;1,-.5,0;4.5,3,0;3.5,3,0;-1,-.5,0;-1,.5,0;3.5,5,0;4.5,5,0;2,.5,0;2,-.5,0;4.5,2,0;3.5,2,0;-2.5,0,0;-2,-.5,0;3.5,6,0;4.5,6,0;3,.5,0;3,-.5,0;4.5,1,0;3.5,1,0;-2.5,1,0;-1.5,1,0;3.5,7,0;4.5,7,0;4.5,0,0;-2,1.5,0;4,7.5,0;4,-.5,0;
Duplicates	DB04684_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04684_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04684_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04684_p7.sdf