CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45718_p0 (13553)

Formula C₉H₂₄N₄

MW 188.32

InChIKey ZAXCZCOUDLENMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 13

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 -0.62

logP 1.4357

PSA 76.1

MR 56.3952

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.38428

PM7_Total_Energy_ev -2174.34105

PM7_Electronic_Energy_ev -13060.78144

PM7_Dipole_Debye 0.16413

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev 2.745

PM7_COSMO_Area_square_ang 278.23

PM7_COSMO_Volue_cubic_ang 274

PM7_Electron_Affinity_ev -2.745

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 11.906

PM7_Global_Hardness_ev 5.953

PM7_Global_Softness_ev 0.16798252981689904

PM7_Chemical_Potential_ev -3.208

PM7_Electronigativity_ev 3.208

PM7_Back_Donation_Energy_ev -1.48825

PM7_Electrophilicity_ev 0.8643762808667899

OPENEYE_Name ~{N}'-[3-(3-aminopropylamino)propyl]propane-1,3-diamine

SMILES C(CN)CNCCCNCCCN

Canonical_SMILES NCCCNCCCNCCCN

InChI 1/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2

InChI_3D 1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:37nCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s2;s3;s3;s4;s5;s6s8;s7s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;-6,-3.4641,0;-3,-1.7321,0;1,0,0;-7,-3.4641,0;-1,0,0;-5,-3.4641,0;-2.5,-.866,0;-3.5,-2.5981,0;2,0,0;-8,-3.4641,0;-2,0,0;-4,-3.4641,0;0,-.5,0;0,.5,0;-6,-2.9641,0;-6,-3.9641,0;-2.567,-1.9821,0;-3.433,-1.4821,0;1,.5,0;1,-.5,0;-7,-3.9641,0;-7,-2.9641,0;-1,-.5,0;-1,.5,0;-5,-2.9641,0;-5,-3.9641,0;-2.933,-.616,0;-2.067,-1.116,0;-3.067,-2.8481,0;-3.933,-2.3481,0;2.25,.433,0;2.25,-.433,0;-8.25,-3.8971,0;-8.25,-3.0311,0;-2.25,.433,0;-3.75,-3.8971,0;

Duplicates ChEBI45718_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45718_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45718_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45718_p0.sdf

Formula	C₉H₂₄N₄
MW	188.32
InChIKey	ZAXCZCOUDLENMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	13
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	-0.62
logP	1.4357
PSA	76.1
MR	56.3952
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.38428
PM7_Total_Energy_ev	-2174.34105
PM7_Electronic_Energy_ev	-13060.78144
PM7_Dipole_Debye	0.16413
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	2.745
PM7_COSMO_Area_square_ang	278.23
PM7_COSMO_Volue_cubic_ang	274
PM7_Electron_Affinity_ev	-2.745
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	11.906
PM7_Global_Hardness_ev	5.953
PM7_Global_Softness_ev	0.16798252981689904
PM7_Chemical_Potential_ev	-3.208
PM7_Electronigativity_ev	3.208
PM7_Back_Donation_Energy_ev	-1.48825
PM7_Electrophilicity_ev	0.8643762808667899
OPENEYE_Name	~{N}'-[3-(3-aminopropylamino)propyl]propane-1,3-diamine
SMILES	C(CN)CNCCCNCCCN
Canonical_SMILES	NCCCNCCCNCCCN
InChI	1/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2
InChI_3D	1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:37nCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s2;s3;s3;s4;s5;s6s8;s7s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;-6,-3.4641,0;-3,-1.7321,0;1,0,0;-7,-3.4641,0;-1,0,0;-5,-3.4641,0;-2.5,-.866,0;-3.5,-2.5981,0;2,0,0;-8,-3.4641,0;-2,0,0;-4,-3.4641,0;0,-.5,0;0,.5,0;-6,-2.9641,0;-6,-3.9641,0;-2.567,-1.9821,0;-3.433,-1.4821,0;1,.5,0;1,-.5,0;-7,-3.9641,0;-7,-2.9641,0;-1,-.5,0;-1,.5,0;-5,-2.9641,0;-5,-3.9641,0;-2.933,-.616,0;-2.067,-1.116,0;-3.067,-2.8481,0;-3.933,-2.3481,0;2.25,.433,0;2.25,-.433,0;-8.25,-3.8971,0;-8.25,-3.0311,0;-2.25,.433,0;-3.75,-3.8971,0;
Duplicates	ChEBI45718_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45718_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45718_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45718_p0.sdf