CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194157_m2_p7 (107469)

Formula C₇H₂₂N₃

MW 148.27

InChIKey KMBPCQSCMCEPMU-UAXWLIELNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 32

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP -3.2349

PSA 59.72

MR 47.8469

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 619.71735

PM7_Total_Energy_ev -1687.66929

PM7_Electronic_Energy_ev -10220.79644

PM7_Dipole_Debye 6.09617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -22.903

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 223.33

PM7_COSMO_Volue_cubic_ang 225.92

PM7_Electron_Affinity_ev -2.731

PM7_Ionization_Energy_ev -12.69

PM7_Energy_Gap_ev 12.69

PM7_Global_Hardness_ev 6.345

PM7_Global_Softness_ev 0.15760441292356187

PM7_Chemical_Potential_ev -3.028

PM7_Electronigativity_ev 3.028

PM7_Back_Donation_Energy_ev -1.58625

PM7_Electrophilicity_ev 0.7225204097714736

OPENEYE_Name bis(3-azaniumylpropyl)-methyl-ammonium

SMILES C[NH+](CCC[NH3+])CCC[NH3+]

Canonical_SMILES [NH3+]CCC[NH+](CCC[NH3+])C

InChI 1/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3/p+3/fC7H22N3/h8-10H/q+3

InChI_3D 1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3/p+3

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:32nCCCCCCCN+N+N+HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s1s6s7;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s8;s9;s10;/rC:;-2,1,0;2,1,0;-3,1,0;3,1,0;-1,1,0;1,1,0;-4,1,0;4,1,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-2,1.5,0;-2,.5,0;2,.5,0;2,1.5,0;-3,.5,0;-3,1.5,0;3,1.5,0;3,.5,0;-1,1.5,0;-1,.5,0;1,.5,0;1,1.5,0;-4,.5,0;-4,1.5,0;4,1.5,0;4,.5,0;-4.5,1,0;4.5,1,0;0,1.5,0;

Duplicates ChEBI194157_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194157_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194157_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194157_m2_p7.sdf

Formula	C₇H₂₂N₃
MW	148.27
InChIKey	KMBPCQSCMCEPMU-UAXWLIELNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	32
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	-3.2349
PSA	59.72
MR	47.8469
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	619.71735
PM7_Total_Energy_ev	-1687.66929
PM7_Electronic_Energy_ev	-10220.79644
PM7_Dipole_Debye	6.09617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-22.903
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	223.33
PM7_COSMO_Volue_cubic_ang	225.92
PM7_Electron_Affinity_ev	-2.731
PM7_Ionization_Energy_ev	-12.69
PM7_Energy_Gap_ev	12.69
PM7_Global_Hardness_ev	6.345
PM7_Global_Softness_ev	0.15760441292356187
PM7_Chemical_Potential_ev	-3.028
PM7_Electronigativity_ev	3.028
PM7_Back_Donation_Energy_ev	-1.58625
PM7_Electrophilicity_ev	0.7225204097714736
OPENEYE_Name	bis(3-azaniumylpropyl)-methyl-ammonium
SMILES	C[NH+](CCC[NH3+])CCC[NH3+]
Canonical_SMILES	[NH3+]CCC[NH+](CCC[NH3+])C
InChI	1/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3/p+3/fC7H22N3/h8-10H/q+3
InChI_3D	1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3/p+3
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:32nCCCCCCCN+N+N+HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s1s6s7;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s8;s9;s10;/rC:;-2,1,0;2,1,0;-3,1,0;3,1,0;-1,1,0;1,1,0;-4,1,0;4,1,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-2,1.5,0;-2,.5,0;2,.5,0;2,1.5,0;-3,.5,0;-3,1.5,0;3,1.5,0;3,.5,0;-1,1.5,0;-1,.5,0;1,.5,0;1,1.5,0;-4,.5,0;-4,1.5,0;4,1.5,0;4,.5,0;-4.5,1,0;4.5,1,0;0,1.5,0;
Duplicates	ChEBI194157_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194157_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194157_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194157_m2_p7.sdf