CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29009_p0 (8547)

Formula C₆H₁₁N₃

MW 125.17

InChIKey FHQDWPCFSJMNCT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP 0.6216

PSA 43.84

MR 35.9694

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.42763

PM7_Total_Energy_ev -1443.56437

PM7_Electronic_Energy_ev -7124.46621

PM7_Dipole_Debye 5.57531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev 0.749

PM7_COSMO_Area_square_ang 173.46

PM7_COSMO_Volue_cubic_ang 167.01

PM7_Electron_Affinity_ev -0.749

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 9.899

PM7_Global_Hardness_ev 4.9495

PM7_Global_Softness_ev 0.2020406101626427

PM7_Chemical_Potential_ev -4.2005

PM7_Electronigativity_ev 4.2005

PM7_Back_Donation_Energy_ev -1.237375

PM7_Electrophilicity_ev 1.7824224921709264

OPENEYE_Name 2-(1-methylimidazol-4-yl)ethanamine

SMILES c1c(ncn1C)CCN

Canonical_SMILES Cn1cc(nc1)CCN

InChI 1/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3

InChI_3D 1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3

AuxInfo 1/0/N:4,5,6,1,2,3,9,7,8/rA:20nCCCCCCNNNHHHHHHHHHHH/rB:;d1;;s3;s5;d2s3;s1s2s4;s6;s1;s2;s4;s4;s4;s5;s5;s6;s6;s9;s9;/rC:;1.6196,0,0;.3065,-.9519,0;.8057,1.5907,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.4756,.1543,0;2.0953,.1539,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.2573,-3.8337,0;-1.9573,-3.3237,0;

Duplicates ChEBI29009_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29009_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29009_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29009_p0.sdf

Formula	C₆H₁₁N₃
MW	125.17
InChIKey	FHQDWPCFSJMNCT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	0.6216
PSA	43.84
MR	35.9694
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.42763
PM7_Total_Energy_ev	-1443.56437
PM7_Electronic_Energy_ev	-7124.46621
PM7_Dipole_Debye	5.57531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	0.749
PM7_COSMO_Area_square_ang	173.46
PM7_COSMO_Volue_cubic_ang	167.01
PM7_Electron_Affinity_ev	-0.749
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	9.899
PM7_Global_Hardness_ev	4.9495
PM7_Global_Softness_ev	0.2020406101626427
PM7_Chemical_Potential_ev	-4.2005
PM7_Electronigativity_ev	4.2005
PM7_Back_Donation_Energy_ev	-1.237375
PM7_Electrophilicity_ev	1.7824224921709264
OPENEYE_Name	2-(1-methylimidazol-4-yl)ethanamine
SMILES	c1c(ncn1C)CCN
Canonical_SMILES	Cn1cc(nc1)CCN
InChI	1/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3
InChI_3D	1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3
AuxInfo	1/0/N:4,5,6,1,2,3,9,7,8/rA:20nCCCCCCNNNHHHHHHHHHHH/rB:;d1;;s3;s5;d2s3;s1s2s4;s6;s1;s2;s4;s4;s4;s5;s5;s6;s6;s9;s9;/rC:;1.6196,0,0;.3065,-.9519,0;.8057,1.5907,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.4756,.1543,0;2.0953,.1539,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.2573,-3.8337,0;-1.9573,-3.3237,0;
Duplicates	ChEBI29009_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29009_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29009_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29009_p0.sdf