CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03566_p7 (3845)

Formula C₇H₂₂N₃

MW 148.27

InChIKey ATHGHQPFGPMSJY-UAXWLIELNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 32

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 10

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 -0.23

logP -2.7961

PSA 71.89

MR 47.7526

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 595.25758

PM7_Total_Energy_ev -1688.75856

PM7_Electronic_Energy_ev -9731.90732

PM7_Dipole_Debye 2.98052

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -21.663

PM7_LUMO_Energy_ev -9.674

PM7_COSMO_Area_square_ang 232.74

PM7_COSMO_Volue_cubic_ang 224.69

PM7_Electron_Affinity_ev 9.674

PM7_Ionization_Energy_ev 21.663

PM7_Energy_Gap_ev 11.989

PM7_Global_Hardness_ev 5.9945

PM7_Global_Softness_ev 0.1668195846192343

PM7_Chemical_Potential_ev -15.6685

PM7_Electronigativity_ev 15.6685

PM7_Back_Donation_Energy_ev -1.498625

PM7_Electrophilicity_ev 20.477261844190508

OPENEYE_Name 4-azaniumylbutyl(3-azaniumylpropyl)ammonium

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

Canonical_SMILES [NH3+]CCC[NH2+]CCCC[NH3+]

InChI 1/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3/fC7H22N3/h8-10H/q+3

InChI_3D 1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,10/F:m/rA:32nCCCCCCCN+N+N+HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;s3;s3;s4;s6;s5s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s8;s9;s10;/rC:;1,0,0;5,0,0;-1,0,0;2,0,0;6,0,0;4,0,0;-2,0,0;6,-1,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;5,-.5,0;5,.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;6.5,0,0;6,.5,0;4,-.5,0;4,.5,0;-2,.5,0;-2,-.5,0;6.5,-1,0;5.5,-1,0;3,.5,0;-2.5,0,0;6,-1.5,0;3,-.5,0;

Duplicates DB03566_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03566_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03566_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03566_p7.sdf

Formula	C₇H₂₂N₃
MW	148.27
InChIKey	ATHGHQPFGPMSJY-UAXWLIELNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	32
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	10
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	-0.23
logP	-2.7961
PSA	71.89
MR	47.7526
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	595.25758
PM7_Total_Energy_ev	-1688.75856
PM7_Electronic_Energy_ev	-9731.90732
PM7_Dipole_Debye	2.98052
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-21.663
PM7_LUMO_Energy_ev	-9.674
PM7_COSMO_Area_square_ang	232.74
PM7_COSMO_Volue_cubic_ang	224.69
PM7_Electron_Affinity_ev	9.674
PM7_Ionization_Energy_ev	21.663
PM7_Energy_Gap_ev	11.989
PM7_Global_Hardness_ev	5.9945
PM7_Global_Softness_ev	0.1668195846192343
PM7_Chemical_Potential_ev	-15.6685
PM7_Electronigativity_ev	15.6685
PM7_Back_Donation_Energy_ev	-1.498625
PM7_Electrophilicity_ev	20.477261844190508
OPENEYE_Name	4-azaniumylbutyl(3-azaniumylpropyl)ammonium
SMILES	C(CC[NH2+]CCC[NH3+])C[NH3+]
Canonical_SMILES	[NH3+]CCC[NH2+]CCCC[NH3+]
InChI	1/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3/fC7H22N3/h8-10H/q+3
InChI_3D	1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,10/F:m/rA:32nCCCCCCCN+N+N+HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;s3;s3;s4;s6;s5s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s8;s9;s10;/rC:;1,0,0;5,0,0;-1,0,0;2,0,0;6,0,0;4,0,0;-2,0,0;6,-1,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;5,-.5,0;5,.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;6.5,0,0;6,.5,0;4,-.5,0;4,.5,0;-2,.5,0;-2,-.5,0;6.5,-1,0;5.5,-1,0;3,.5,0;-2.5,0,0;6,-1.5,0;3,-.5,0;
Duplicates	DB03566_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03566_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03566_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03566_p7.sdf