CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184982_p0 (99668)

Formula C₆H₁₁N₃

MW 125.17

InChIKey PHSPJQZRQAJPPF-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 0.5625

PSA 40.71

MR 35.9694

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.05815

PM7_Total_Energy_ev -1443.49593

PM7_Electronic_Energy_ev -7060.4783

PM7_Dipole_Debye 3.33453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev 0.671

PM7_COSMO_Area_square_ang 174.31

PM7_COSMO_Volue_cubic_ang 167.7

PM7_Electron_Affinity_ev -0.671

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 9.94

PM7_Global_Hardness_ev 4.97

PM7_Global_Softness_ev 0.2012072434607646

PM7_Chemical_Potential_ev -4.299

PM7_Electronigativity_ev 4.299

PM7_Back_Donation_Energy_ev -1.2425

PM7_Electrophilicity_ev 1.859295875251509

OPENEYE_Name 2-(1~{H}-imidazol-5-yl)-~{N}-methyl-ethanamine

SMILES c1c([nH]cn1)CCNC

Canonical_SMILES CNCCc1cnc[nH]1

InChI 1/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)/f/h9H

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

AuxInfo 1/1/N:4,5,6,1,2,3,9,7,8/F:m/rA:20nCCCCCCNNNHHHHHHHHHHH/rB:;d1;;s3;s5;s1d2;s2s3;s4s6;s1;s2;s4;s4;s4;s5;s5;s6;s6;s8;s9;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.3683,2.8559,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.8573,2.7518,0;-2.8793,2.9601,0;-3.4725,3.345,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;-3.5315,1.5431,0;

Duplicates ChEBI184982_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184982_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184982_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184982_p0.sdf

Formula	C₆H₁₁N₃
MW	125.17
InChIKey	PHSPJQZRQAJPPF-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	0.5625
PSA	40.71
MR	35.9694
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.05815
PM7_Total_Energy_ev	-1443.49593
PM7_Electronic_Energy_ev	-7060.4783
PM7_Dipole_Debye	3.33453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	0.671
PM7_COSMO_Area_square_ang	174.31
PM7_COSMO_Volue_cubic_ang	167.7
PM7_Electron_Affinity_ev	-0.671
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	9.94
PM7_Global_Hardness_ev	4.97
PM7_Global_Softness_ev	0.2012072434607646
PM7_Chemical_Potential_ev	-4.299
PM7_Electronigativity_ev	4.299
PM7_Back_Donation_Energy_ev	-1.2425
PM7_Electrophilicity_ev	1.859295875251509
OPENEYE_Name	2-(1~{H}-imidazol-5-yl)-~{N}-methyl-ethanamine
SMILES	c1c([nH]cn1)CCNC
Canonical_SMILES	CNCCc1cnc[nH]1
InChI	1/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)/f/h9H
InChI_3D	1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
AuxInfo	1/1/N:4,5,6,1,2,3,9,7,8/F:m/rA:20nCCCCCCNNNHHHHHHHHHHH/rB:;d1;;s3;s5;s1d2;s2s3;s4s6;s1;s2;s4;s4;s4;s5;s5;s6;s6;s8;s9;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.3683,2.8559,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.8573,2.7518,0;-2.8793,2.9601,0;-3.4725,3.345,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;-3.5315,1.5431,0;
Duplicates	ChEBI184982_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184982_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184982_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184982_p0.sdf