CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178169_p7 (94316)

Formula C₇H₁₄N₃

MW 140.21

InChIKey ZJDIMSMQXMWMCF-IMLSEUSLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP -0.9033

PSA 33.12

MR 42.1284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.26229

PM7_Total_Energy_ev -1600.17227

PM7_Electronic_Energy_ev -8668.20153

PM7_Dipole_Debye 13.36665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.59

PM7_LUMO_Energy_ev -4.315

PM7_COSMO_Area_square_ang 193.19

PM7_COSMO_Volue_cubic_ang 193.55

PM7_Electron_Affinity_ev 4.315

PM7_Ionization_Energy_ev 12.59

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -8.4525

PM7_Electronigativity_ev 8.4525

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 8.633807401812689

OPENEYE_Name 2-(1~{H}-imidazol-5-yl)ethyl-dimethyl-ammonium

SMILES c1c([nH]cn1)CC[NH+](C)C

Canonical_SMILES C[NH+](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)/p+1/fC7H14N3/h9-10H/q+1

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

AuxInfo 1/1/N:4,5,6,7,1,2,3,8,9,10/E:(1,2)/F:m/E:m/rA:24nCCCCCCCNNN+HHHHHHHHHHHHHH/rB:;d1;;;s3;s6;s1d2;s2s3;s4s5s7;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s9;s10;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.4687,.9267,0;-4.1112,2.1865,0;-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;-2.9931,.7724,0;-3.9443,1.081,0;-3.623,.4511,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-4.5868,2.3408,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;-3.0057,2.3534,0;

Duplicates ChEBI178169_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178169_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178169_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178169_p7.sdf

Formula	C₇H₁₄N₃
MW	140.21
InChIKey	ZJDIMSMQXMWMCF-IMLSEUSLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	-0.9033
PSA	33.12
MR	42.1284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.26229
PM7_Total_Energy_ev	-1600.17227
PM7_Electronic_Energy_ev	-8668.20153
PM7_Dipole_Debye	13.36665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.59
PM7_LUMO_Energy_ev	-4.315
PM7_COSMO_Area_square_ang	193.19
PM7_COSMO_Volue_cubic_ang	193.55
PM7_Electron_Affinity_ev	4.315
PM7_Ionization_Energy_ev	12.59
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-8.4525
PM7_Electronigativity_ev	8.4525
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	8.633807401812689
OPENEYE_Name	2-(1~{H}-imidazol-5-yl)ethyl-dimethyl-ammonium
SMILES	c1c([nH]cn1)CC[NH+](C)C
Canonical_SMILES	C[NH+](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)/p+1/fC7H14N3/h9-10H/q+1
InChI_3D	1S/C7H13N3/c1-10(2)4-3-7-5-8-6-9-7/h5-6H,3-4H2,1-2H3,(H,8,9)/p+1
AuxInfo	1/1/N:4,5,6,7,1,2,3,8,9,10/E:(1,2)/F:m/E:m/rA:24nCCCCCCCNNN+HHHHHHHHHHHHHH/rB:;d1;;;s3;s6;s1d2;s2s3;s4s5s7;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s9;s10;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.4687,.9267,0;-4.1112,2.1865,0;-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;-2.9931,.7724,0;-3.9443,1.081,0;-3.623,.4511,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-4.5868,2.3408,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;-3.0057,2.3534,0;
Duplicates	ChEBI178169_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178169_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178169_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178169_p7.sdf