CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178169_p0 (94315)

Formula C₇H₁₃N₃

MW 139.2

InChIKey ZJDIMSMQXMWMCF-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 0.5138

PSA 31.92

MR 40.8707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.34664

PM7_Total_Energy_ev -1593.26195

PM7_Electronic_Energy_ev -8432.9405

PM7_Dipole_Debye 5.3612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev 0.706

PM7_COSMO_Area_square_ang 190.81

PM7_COSMO_Volue_cubic_ang 190.58

PM7_Electron_Affinity_ev -0.706

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 9.626

PM7_Global_Hardness_ev 4.813

PM7_Global_Softness_ev 0.2077706212341575

PM7_Chemical_Potential_ev -4.107

PM7_Electronigativity_ev 4.107

PM7_Back_Donation_Energy_ev -1.20325

PM7_Electrophilicity_ev 1.7522801786827342

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

SMILES c1c([nH]cn1)CCN(C)C

Canonical_SMILES CN(CCc1[nH]cnc1)C

InChI 1/C7H13N3/c1-10(2)4-3-7-5-8-6-9-7/h5-6H,3-4H2,1-2H3,(H,8,9)/f/h9H

InChI_3D 1S/C7H13N3/c1-10(2)4-3-7-5-8-6-9-7/h5-6H,3-4H2,1-2H3,(H,8,9)

AuxInfo 1/1/N:4,5,6,7,1,2,3,8,9,10/E:(1,2)/F:m/E:m/rA:23nCCCCCCCNNNHHHHHHHHHHHHH/rB:;d1;;;s3;s6;s1d2;s2s3;s4s5s7;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s9;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.9029,1.2084,0;-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;-3.5682,.837,0;-4.2376,1.5799,0;-4.2744,.8737,0;-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;

Duplicates ChEBI178169_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178169_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178169_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178169_p0.sdf

Formula	C₇H₁₃N₃
MW	139.2
InChIKey	ZJDIMSMQXMWMCF-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	0.5138
PSA	31.92
MR	40.8707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.34664
PM7_Total_Energy_ev	-1593.26195
PM7_Electronic_Energy_ev	-8432.9405
PM7_Dipole_Debye	5.3612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	0.706
PM7_COSMO_Area_square_ang	190.81
PM7_COSMO_Volue_cubic_ang	190.58
PM7_Electron_Affinity_ev	-0.706
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	9.626
PM7_Global_Hardness_ev	4.813
PM7_Global_Softness_ev	0.2077706212341575
PM7_Chemical_Potential_ev	-4.107
PM7_Electronigativity_ev	4.107
PM7_Back_Donation_Energy_ev	-1.20325
PM7_Electrophilicity_ev	1.7522801786827342
OPENEYE_Name	2-(1~{H}-imidazol-5-yl)-~{N},~{N}-dimethyl-ethanamine
SMILES	c1c([nH]cn1)CCN(C)C
Canonical_SMILES	CN(CCc1[nH]cnc1)C
InChI	1/C7H13N3/c1-10(2)4-3-7-5-8-6-9-7/h5-6H,3-4H2,1-2H3,(H,8,9)/f/h9H
InChI_3D	1S/C7H13N3/c1-10(2)4-3-7-5-8-6-9-7/h5-6H,3-4H2,1-2H3,(H,8,9)
AuxInfo	1/1/N:4,5,6,7,1,2,3,8,9,10/E:(1,2)/F:m/E:m/rA:23nCCCCCCCNNNHHHHHHHHHHHHH/rB:;d1;;;s3;s6;s1d2;s2s3;s4s5s7;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s9;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.9029,1.2084,0;-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;-3.5682,.837,0;-4.2376,1.5799,0;-4.2744,.8737,0;-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;
Duplicates	ChEBI178169_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178169_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178169_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178169_p0.sdf