CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39476_p0 (12773)

Formula C₈H₂₂N₄

MW 174.29

InChIKey RXFCIXRFAJRBSG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 12

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 -1.11

logP 1.0456

PSA 76.1

MR 51.5882

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.0732

PM7_Total_Energy_ev -2024.3668

PM7_Electronic_Energy_ev -11728.51891

PM7_Dipole_Debye 2.71217

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.204

PM7_LUMO_Energy_ev 2.512

PM7_COSMO_Area_square_ang 258.5

PM7_COSMO_Volue_cubic_ang 252.04

PM7_Electron_Affinity_ev -2.512

PM7_Ionization_Energy_ev 9.204

PM7_Energy_Gap_ev 11.716

PM7_Global_Hardness_ev 5.858

PM7_Global_Softness_ev 0.1707067258449983

PM7_Chemical_Potential_ev -3.346

PM7_Electronigativity_ev 3.346

PM7_Back_Donation_Energy_ev -1.4645

PM7_Electrophilicity_ev 0.9555920109252305

OPENEYE_Name ~{N}'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine

SMILES C(CN)CNCCNCCCN

Canonical_SMILES NCCCNCCNCCCN

InChI 1/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2

InChI_3D 1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:34nCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;;s7;s3;s4;s5s7;s6s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-5.5,-2.5981,0;1,0,0;-6.5,-2.5981,0;-1,0,0;-4.5,-2.5981,0;-2.5,-.866,0;-3,-1.7321,0;2,0,0;-7.5,-2.5981,0;-2,0,0;-3.5,-2.5981,0;0,-.5,0;0,.5,0;-5.5,-2.0981,0;-5.5,-3.0981,0;1,.5,0;1,-.5,0;-6.5,-3.0981,0;-6.5,-2.0981,0;-1,-.5,0;-1,.5,0;-4.5,-2.0981,0;-4.5,-3.0981,0;-2.933,-.616,0;-2.067,-1.116,0;-2.567,-1.9821,0;-3.433,-1.4821,0;2.25,.433,0;2.25,-.433,0;-7.75,-3.0311,0;-7.75,-2.1651,0;-2.25,.433,0;-3.25,-3.0311,0;

Duplicates ChEBI39476_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39476_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39476_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39476_p0.sdf

Formula	C₈H₂₂N₄
MW	174.29
InChIKey	RXFCIXRFAJRBSG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	12
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	-1.11
logP	1.0456
PSA	76.1
MR	51.5882
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.0732
PM7_Total_Energy_ev	-2024.3668
PM7_Electronic_Energy_ev	-11728.51891
PM7_Dipole_Debye	2.71217
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.204
PM7_LUMO_Energy_ev	2.512
PM7_COSMO_Area_square_ang	258.5
PM7_COSMO_Volue_cubic_ang	252.04
PM7_Electron_Affinity_ev	-2.512
PM7_Ionization_Energy_ev	9.204
PM7_Energy_Gap_ev	11.716
PM7_Global_Hardness_ev	5.858
PM7_Global_Softness_ev	0.1707067258449983
PM7_Chemical_Potential_ev	-3.346
PM7_Electronigativity_ev	3.346
PM7_Back_Donation_Energy_ev	-1.4645
PM7_Electrophilicity_ev	0.9555920109252305
OPENEYE_Name	~{N}'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine
SMILES	C(CN)CNCCNCCCN
Canonical_SMILES	NCCCNCCNCCCN
InChI	1/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2
InChI_3D	1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:34nCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;;s7;s3;s4;s5s7;s6s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-5.5,-2.5981,0;1,0,0;-6.5,-2.5981,0;-1,0,0;-4.5,-2.5981,0;-2.5,-.866,0;-3,-1.7321,0;2,0,0;-7.5,-2.5981,0;-2,0,0;-3.5,-2.5981,0;0,-.5,0;0,.5,0;-5.5,-2.0981,0;-5.5,-3.0981,0;1,.5,0;1,-.5,0;-6.5,-3.0981,0;-6.5,-2.0981,0;-1,-.5,0;-1,.5,0;-4.5,-2.0981,0;-4.5,-3.0981,0;-2.933,-.616,0;-2.067,-1.116,0;-2.567,-1.9821,0;-3.433,-1.4821,0;2.25,.433,0;2.25,-.433,0;-7.75,-3.0311,0;-7.75,-2.1651,0;-2.25,.433,0;-3.25,-3.0311,0;
Duplicates	ChEBI39476_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39476_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39476_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39476_p0.sdf