CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189324_p0 (103572)

Formula C₆H₁₆N₂O₂

MW 148.2

InChIKey IWBOPFCKHIJFMS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.62

logP 0.3376

PSA 70.5

MR 38.5408

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.96404

PM7_Total_Energy_ev -1915.08723

PM7_Electronic_Energy_ev -9572.2229

PM7_Dipole_Debye 1.51205

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.667

PM7_LUMO_Energy_ev 2.037

PM7_COSMO_Area_square_ang 213.69

PM7_COSMO_Volue_cubic_ang 199.22

PM7_Electron_Affinity_ev -2.037

PM7_Ionization_Energy_ev 9.667

PM7_Energy_Gap_ev 11.704

PM7_Global_Hardness_ev 5.852

PM7_Global_Softness_ev 0.17088174982911825

PM7_Chemical_Potential_ev -3.815

PM7_Electronigativity_ev 3.815

PM7_Back_Donation_Energy_ev -1.463

PM7_Electrophilicity_ev 1.2435257177033492

OPENEYE_Name 2-[2-(2-aminoethoxy)ethoxy]ethanamine

SMILES C(COCCOCCN)N

Canonical_SMILES NCCOCCOCCN

InChI 1/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2

InChI_3D 1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:26nCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1;s2;s3s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;7,0,0;1,0,0;6,0,0;3,0,0;4,0,0;-1,0,0;8,0,0;2,0,0;5,0,0;0,-.5,0;0,.5,0;7,.5,0;7,-.5,0;1,.5,0;1,-.5,0;6,-.5,0;6,.5,0;3,-.5,0;3,.5,0;4,.5,0;4,-.5,0;-1.25,-.433,0;-1.25,.433,0;8.25,.433,0;8.25,-.433,0;

Duplicates ChEBI189324_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189324_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189324_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189324_p0.sdf

Formula	C₆H₁₆N₂O₂
MW	148.2
InChIKey	IWBOPFCKHIJFMS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.62
logP	0.3376
PSA	70.5
MR	38.5408
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.96404
PM7_Total_Energy_ev	-1915.08723
PM7_Electronic_Energy_ev	-9572.2229
PM7_Dipole_Debye	1.51205
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.667
PM7_LUMO_Energy_ev	2.037
PM7_COSMO_Area_square_ang	213.69
PM7_COSMO_Volue_cubic_ang	199.22
PM7_Electron_Affinity_ev	-2.037
PM7_Ionization_Energy_ev	9.667
PM7_Energy_Gap_ev	11.704
PM7_Global_Hardness_ev	5.852
PM7_Global_Softness_ev	0.17088174982911825
PM7_Chemical_Potential_ev	-3.815
PM7_Electronigativity_ev	3.815
PM7_Back_Donation_Energy_ev	-1.463
PM7_Electrophilicity_ev	1.2435257177033492
OPENEYE_Name	2-[2-(2-aminoethoxy)ethoxy]ethanamine
SMILES	C(COCCOCCN)N
Canonical_SMILES	NCCOCCOCCN
InChI	1/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2
InChI_3D	1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:26nCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1;s2;s3s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;7,0,0;1,0,0;6,0,0;3,0,0;4,0,0;-1,0,0;8,0,0;2,0,0;5,0,0;0,-.5,0;0,.5,0;7,.5,0;7,-.5,0;1,.5,0;1,-.5,0;6,-.5,0;6,.5,0;3,-.5,0;3,.5,0;4,.5,0;4,-.5,0;-1.25,-.433,0;-1.25,.433,0;8.25,.433,0;8.25,-.433,0;
Duplicates	ChEBI189324_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189324_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189324_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189324_p0.sdf