CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189145_p7 (103397)

Formula C₆H₁₁N₂

MW 111.17

InChIKey ULKLGIFJWFIQFF-VRCYZKPBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 1.4947

PSA 31.58

MR 34.2894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.1573

PM7_Total_Energy_ev -1251.62677

PM7_Electronic_Energy_ev -6129.99537

PM7_Dipole_Debye 0.6554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.461

PM7_LUMO_Energy_ev -4.642

PM7_COSMO_Area_square_ang 160.89

PM7_COSMO_Volue_cubic_ang 152.01

PM7_Electron_Affinity_ev 4.642

PM7_Ionization_Energy_ev 14.461

PM7_Energy_Gap_ev 9.819

PM7_Global_Hardness_ev 4.9095

PM7_Global_Softness_ev 0.2036867298095529

PM7_Chemical_Potential_ev -9.5515

PM7_Electronigativity_ev 9.5515

PM7_Back_Donation_Energy_ev -1.227375

PM7_Electrophilicity_ev 9.291287529279968

OPENEYE_Name 2-ethyl-5-methyl-1~{H}-imidazol-3-ium

SMILES c1c([nH]c([nH+]1)CC)C

Canonical_SMILES CCc1[nH]cc([nH]1)C

InChI 1/C6H10N2/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3,(H,7,8)/p+1/fC6H11N2/h7-8H/q+1

InChI_3D 1S/C6H11N2/c1-3-6-7-4-5(2)8-6/h4,7-8H,3H2,1-2H3

AuxInfo 1/1/N:5,4,6,1,2,3,7,8/F:m/rA:19nCCCCCCN+NHHHHHHHHHHH/rB:d1;;s2;;s3s5;s1d3;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s8;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;3.216,1.5674,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;2.1107,1.7354,0;2.4184,.7839,0;.4999,2.0426,0;1.2948,-.4048,0;

Duplicates ChEBI189145_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189145_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189145_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189145_p7.sdf

Formula	C₆H₁₁N₂
MW	111.17
InChIKey	ULKLGIFJWFIQFF-VRCYZKPBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	1.4947
PSA	31.58
MR	34.2894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.1573
PM7_Total_Energy_ev	-1251.62677
PM7_Electronic_Energy_ev	-6129.99537
PM7_Dipole_Debye	0.6554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.461
PM7_LUMO_Energy_ev	-4.642
PM7_COSMO_Area_square_ang	160.89
PM7_COSMO_Volue_cubic_ang	152.01
PM7_Electron_Affinity_ev	4.642
PM7_Ionization_Energy_ev	14.461
PM7_Energy_Gap_ev	9.819
PM7_Global_Hardness_ev	4.9095
PM7_Global_Softness_ev	0.2036867298095529
PM7_Chemical_Potential_ev	-9.5515
PM7_Electronigativity_ev	9.5515
PM7_Back_Donation_Energy_ev	-1.227375
PM7_Electrophilicity_ev	9.291287529279968
OPENEYE_Name	2-ethyl-5-methyl-1~{H}-imidazol-3-ium
SMILES	c1c([nH]c([nH+]1)CC)C
Canonical_SMILES	CCc1[nH]cc([nH]1)C
InChI	1/C6H10N2/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3,(H,7,8)/p+1/fC6H11N2/h7-8H/q+1
InChI_3D	1S/C6H11N2/c1-3-6-7-4-5(2)8-6/h4,7-8H,3H2,1-2H3
AuxInfo	1/1/N:5,4,6,1,2,3,7,8/F:m/rA:19nCCCCCCN+NHHHHHHHHHHH/rB:d1;;s2;;s3s5;s1d3;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s8;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;3.216,1.5674,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;2.1107,1.7354,0;2.4184,.7839,0;.4999,2.0426,0;1.2948,-.4048,0;
Duplicates	ChEBI189145_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189145_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189145_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189145_p7.sdf