CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16841_p0 (5946)

Formula C₆H₁₇N₃

MW 131.22

InChIKey OTBHHUPVCYLGQO-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 -5.12696

PM7_Total_Energy_ev -1525.07374

PM7_Electronic_Energy_ev -7894.33591

PM7_Dipole_Debye 2.00667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev 2.863

PM7_COSMO_Area_square_ang 202.09

PM7_COSMO_Volue_cubic_ang 192.35

PM7_Electron_Affinity_ev -2.863

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 12.041

PM7_Global_Hardness_ev 6.0205

PM7_Global_Softness_ev 0.16609916119923596

PM7_Chemical_Potential_ev -3.1575

PM7_Electronigativity_ev 3.1575

PM7_Back_Donation_Energy_ev -1.505125

PM7_Electrophilicity_ev 0.82798822772195

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

SMILES C(CN)CNCCCN

Canonical_SMILES NCCCNCCCN

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/rA:26nCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-3,-1.7321,0;1,0,0;-3.5,-2.5981,0;-1,0,0;-2.5,-.866,0;2,0,0;-4,-3.4641,0;-2,0,0;0,-.5,0;0,.5,0;-3.433,-1.4821,0;-2.567,-1.9821,0;1,.5,0;1,-.5,0;-3.067,-2.8481,0;-3.933,-2.3481,0;-1,-.5,0;-1,.5,0;-2.933,-.616,0;-2.067,-1.116,0;2.25,.433,0;2.25,-.433,0;-3.75,-3.8971,0;-4.5,-3.4641,0;-2.25,.433,0;

Duplicates ChEBI16841_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16841_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16841_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16841_p0.sdf

Formula	C₆H₁₇N₃
MW	131.22
InChIKey	OTBHHUPVCYLGQO-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	-5.12696
PM7_Total_Energy_ev	-1525.07374
PM7_Electronic_Energy_ev	-7894.33591
PM7_Dipole_Debye	2.00667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	2.863
PM7_COSMO_Area_square_ang	202.09
PM7_COSMO_Volue_cubic_ang	192.35
PM7_Electron_Affinity_ev	-2.863
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	12.041
PM7_Global_Hardness_ev	6.0205
PM7_Global_Softness_ev	0.16609916119923596
PM7_Chemical_Potential_ev	-3.1575
PM7_Electronigativity_ev	3.1575
PM7_Back_Donation_Energy_ev	-1.505125
PM7_Electrophilicity_ev	0.82798822772195
OPENEYE_Name	~{N}'-(3-aminopropyl)propane-1,3-diamine
SMILES	C(CN)CNCCCN
Canonical_SMILES	NCCCNCCCN
InChI	1/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2
InChI_3D	1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/rA:26nCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-3,-1.7321,0;1,0,0;-3.5,-2.5981,0;-1,0,0;-2.5,-.866,0;2,0,0;-4,-3.4641,0;-2,0,0;0,-.5,0;0,.5,0;-3.433,-1.4821,0;-2.567,-1.9821,0;1,.5,0;1,-.5,0;-3.067,-2.8481,0;-3.933,-2.3481,0;-1,-.5,0;-1,.5,0;-2.933,-.616,0;-2.067,-1.116,0;2.25,.433,0;2.25,-.433,0;-3.75,-3.8971,0;-4.5,-3.4641,0;-2.25,.433,0;
Duplicates	ChEBI16841_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16841_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16841_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16841_p0.sdf