CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30348_p0 (8877)

Formula C₇H₂₀N₄

MW 160.26

InChIKey UWMHHZFHBCYGCV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.6

logP 0.6555

PSA 76.1

MR 46.7812

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.92061

PM7_Total_Energy_ev -1874.23234

PM7_Electronic_Energy_ev -10406.65756

PM7_Dipole_Debye 0.33

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev 2.68

PM7_COSMO_Area_square_ang 238.79

PM7_COSMO_Volue_cubic_ang 230.54

PM7_Electron_Affinity_ev -2.68

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 11.835

PM7_Global_Hardness_ev 5.9175

PM7_Global_Softness_ev 0.16899028305872413

PM7_Chemical_Potential_ev -3.2375

PM7_Electronigativity_ev 3.2375

PM7_Back_Donation_Energy_ev -1.479375

PM7_Electrophilicity_ev 0.8856279045204901

OPENEYE_Name ~{N},~{N}'-bis(2-aminoethyl)propane-1,3-diamine

SMILES C(CNCCN)CNCCN

Canonical_SMILES NCCNCCCNCCN

InChI 1/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2

InChI_3D 1S/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2

AuxInfo 1/0/N:1,4,5,2,3,6,7,8,9,10,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:31nCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s4;s5;s2s6;s3s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;1,0,0;-1,0,0;3,1.7321,0;-3,-1.7321,0;2.5,.866,0;-2.5,-.866,0;3.5,2.5981,0;-3.5,-2.5981,0;2,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.567,1.9821,0;3.433,1.4821,0;-2.567,-1.9821,0;-3.433,-1.4821,0;2.933,.616,0;2.067,1.116,0;-2.933,-.616,0;-2.067,-1.116,0;3.25,3.0311,0;4,2.5981,0;-3.25,-3.0311,0;-4,-2.5981,0;2.25,-.433,0;-2.25,.433,0;

Duplicates ChEBI30348_p0;ChEBI30350_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30348_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30348_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30348_p0.sdf

Formula	C₇H₂₀N₄
MW	160.26
InChIKey	UWMHHZFHBCYGCV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.6
logP	0.6555
PSA	76.1
MR	46.7812
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.92061
PM7_Total_Energy_ev	-1874.23234
PM7_Electronic_Energy_ev	-10406.65756
PM7_Dipole_Debye	0.33
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	2.68
PM7_COSMO_Area_square_ang	238.79
PM7_COSMO_Volue_cubic_ang	230.54
PM7_Electron_Affinity_ev	-2.68
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	11.835
PM7_Global_Hardness_ev	5.9175
PM7_Global_Softness_ev	0.16899028305872413
PM7_Chemical_Potential_ev	-3.2375
PM7_Electronigativity_ev	3.2375
PM7_Back_Donation_Energy_ev	-1.479375
PM7_Electrophilicity_ev	0.8856279045204901
OPENEYE_Name	~{N},~{N}'-bis(2-aminoethyl)propane-1,3-diamine
SMILES	C(CNCCN)CNCCN
Canonical_SMILES	NCCNCCCNCCN
InChI	1/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2
InChI_3D	1S/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2
AuxInfo	1/0/N:1,4,5,2,3,6,7,8,9,10,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:31nCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s4;s5;s2s6;s3s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;1,0,0;-1,0,0;3,1.7321,0;-3,-1.7321,0;2.5,.866,0;-2.5,-.866,0;3.5,2.5981,0;-3.5,-2.5981,0;2,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.567,1.9821,0;3.433,1.4821,0;-2.567,-1.9821,0;-3.433,-1.4821,0;2.933,.616,0;2.067,1.116,0;-2.933,-.616,0;-2.067,-1.116,0;3.25,3.0311,0;4,2.5981,0;-3.25,-3.0311,0;-4,-2.5981,0;2.25,-.433,0;-2.25,.433,0;
Duplicates	ChEBI30348_p0;ChEBI30350_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30348_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30348_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30348_p0.sdf