CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194157_m2_p0 (107468)

Formula C₇H₁₉N₃

MW 145.25

InChIKey KMBPCQSCMCEPMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP 1.0164

PSA 55.28

MR 44.0738

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.67136

PM7_Total_Energy_ev -1674.74749

PM7_Electronic_Energy_ev -9810.89642

PM7_Dipole_Debye 3.76168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev 2.731

PM7_COSMO_Area_square_ang 206.4

PM7_COSMO_Volue_cubic_ang 214.81

PM7_Electron_Affinity_ev -2.731

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 11.518

PM7_Global_Hardness_ev 5.759

PM7_Global_Softness_ev 0.17364125716270185

PM7_Chemical_Potential_ev -3.028

PM7_Electronigativity_ev 3.028

PM7_Back_Donation_Energy_ev -1.43975

PM7_Electrophilicity_ev 0.7960395902066331

OPENEYE_Name ~{N}'-(3-aminopropyl)-~{N}'-methyl-propane-1,3-diamine

SMILES CN(CCCN)CCCN

Canonical_SMILES NCCCN(CCCN)C

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/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;/rC:;-1.7321,2,0;1.7321,2,0;-2.5981,2.5,0;2.5981,2.5,0;-.866,1.5,0;.866,1.5,0;-3.4641,3,0;3.4641,3,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1.4821,2.433,0;-1.9821,1.567,0;1.9821,1.567,0;1.4821,2.433,0;-2.8481,2.067,0;-2.3481,2.933,0;2.3481,2.933,0;2.8481,2.067,0;-.616,1.933,0;-1.116,1.067,0;1.116,1.067,0;.616,1.933,0;-3.8971,2.75,0;-3.4641,3.5,0;3.4641,3.5,0;3.8971,2.75,0;

Duplicates ChEBI194157_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194157_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194157_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194157_m2_p0.sdf

Formula	C₇H₁₉N₃
MW	145.25
InChIKey	KMBPCQSCMCEPMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	1.0164
PSA	55.28
MR	44.0738
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.67136
PM7_Total_Energy_ev	-1674.74749
PM7_Electronic_Energy_ev	-9810.89642
PM7_Dipole_Debye	3.76168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	2.731
PM7_COSMO_Area_square_ang	206.4
PM7_COSMO_Volue_cubic_ang	214.81
PM7_Electron_Affinity_ev	-2.731
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	11.518
PM7_Global_Hardness_ev	5.759
PM7_Global_Softness_ev	0.17364125716270185
PM7_Chemical_Potential_ev	-3.028
PM7_Electronigativity_ev	3.028
PM7_Back_Donation_Energy_ev	-1.43975
PM7_Electrophilicity_ev	0.7960395902066331
OPENEYE_Name	~{N}'-(3-aminopropyl)-~{N}'-methyl-propane-1,3-diamine
SMILES	CN(CCCN)CCCN
Canonical_SMILES	NCCCN(CCCN)C
InChI	1/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3
InChI_3D	1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/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;/rC:;-1.7321,2,0;1.7321,2,0;-2.5981,2.5,0;2.5981,2.5,0;-.866,1.5,0;.866,1.5,0;-3.4641,3,0;3.4641,3,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1.4821,2.433,0;-1.9821,1.567,0;1.9821,1.567,0;1.4821,2.433,0;-2.8481,2.067,0;-2.3481,2.933,0;2.3481,2.933,0;2.8481,2.067,0;-.616,1.933,0;-1.116,1.067,0;1.116,1.067,0;.616,1.933,0;-3.8971,2.75,0;-3.4641,3.5,0;3.4641,3.5,0;3.8971,2.75,0;
Duplicates	ChEBI194157_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194157_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194157_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194157_m2_p0.sdf