CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44736_p0 (13425)

Formula C₆H₁₇N₃

MW 131.22

InChIKey VRPPEXGZBZBARW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP 1.0651

PSA 64.07

MR 39.1725

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.01432

PM7_Total_Energy_ev -1524.98201

PM7_Electronic_Energy_ev -7871.92089

PM7_Dipole_Debye 1.93199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev 2.817

PM7_COSMO_Area_square_ang 202.9

PM7_COSMO_Volue_cubic_ang 192.57

PM7_Electron_Affinity_ev -2.817

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 11.973

PM7_Global_Hardness_ev 5.9865

PM7_Global_Softness_ev 0.16704251231938527

PM7_Chemical_Potential_ev -3.1695

PM7_Electronigativity_ev 3.1695

PM7_Back_Donation_Energy_ev -1.496625

PM7_Electrophilicity_ev 0.8390320095214232

OPENEYE_Name ~{N}'-(2-aminoethyl)butane-1,4-diamine

SMILES C(CCNCCN)CN

Canonical_SMILES NCCCCNCCN

InChI 1/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2

InChI_3D 1S/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2

AuxInfo 1/0/N:1,2,3,5,4,6,7,8,9/rA:26nCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;s3;s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;1,0,0;-1,0,0;2,0,0;4,1.7321,0;3.5,.866,0;-2,0,0;4.5,2.5981,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;3.567,1.9821,0;4.433,1.4821,0;3.933,.616,0;3.067,1.116,0;-2.25,-.433,0;-2.25,.433,0;4.25,3.0311,0;5,2.5981,0;3.25,-.433,0;

Duplicates ChEBI44736_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44736_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44736_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44736_p0.sdf

Formula	C₆H₁₇N₃
MW	131.22
InChIKey	VRPPEXGZBZBARW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	1.0651
PSA	64.07
MR	39.1725
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.01432
PM7_Total_Energy_ev	-1524.98201
PM7_Electronic_Energy_ev	-7871.92089
PM7_Dipole_Debye	1.93199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	2.817
PM7_COSMO_Area_square_ang	202.9
PM7_COSMO_Volue_cubic_ang	192.57
PM7_Electron_Affinity_ev	-2.817
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	11.973
PM7_Global_Hardness_ev	5.9865
PM7_Global_Softness_ev	0.16704251231938527
PM7_Chemical_Potential_ev	-3.1695
PM7_Electronigativity_ev	3.1695
PM7_Back_Donation_Energy_ev	-1.496625
PM7_Electrophilicity_ev	0.8390320095214232
OPENEYE_Name	~{N}'-(2-aminoethyl)butane-1,4-diamine
SMILES	C(CCNCCN)CN
Canonical_SMILES	NCCCCNCCN
InChI	1/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2
InChI_3D	1S/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2
AuxInfo	1/0/N:1,2,3,5,4,6,7,8,9/rA:26nCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;s3;s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;1,0,0;-1,0,0;2,0,0;4,1.7321,0;3.5,.866,0;-2,0,0;4.5,2.5981,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;3.567,1.9821,0;4.433,1.4821,0;3.933,.616,0;3.067,1.116,0;-2.25,-.433,0;-2.25,.433,0;4.25,3.0311,0;5,2.5981,0;3.25,-.433,0;
Duplicates	ChEBI44736_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44736_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44736_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44736_p0.sdf