CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194880_p7 (108069)

Formula C₁₁H₁₄N₃

MW 188.25

InChIKey CECWODAAUDOPCU-PGDFMMGFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 0.9226

PSA 45.46

MR 57.4611

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 212.12211

PM7_Total_Energy_ev -2091.0429

PM7_Electronic_Energy_ev -12942.73904

PM7_Dipole_Debye 19.16731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.779

PM7_LUMO_Energy_ev -4.555

PM7_COSMO_Area_square_ang 229.12

PM7_COSMO_Volue_cubic_ang 240.96

PM7_Electron_Affinity_ev 4.555

PM7_Ionization_Energy_ev 11.779

PM7_Energy_Gap_ev 7.224

PM7_Global_Hardness_ev 3.612

PM7_Global_Softness_ev 0.2768549280177187

PM7_Chemical_Potential_ev -8.167

PM7_Electronigativity_ev 8.167

PM7_Back_Donation_Energy_ev -0.903

PM7_Electrophilicity_ev 9.233096483942415

OPENEYE_Name [3-(2-methylimidazol-1-yl)phenyl]methylammonium

SMILES c1cc(cc(c1)n2ccnc2C)C[NH3+]

Canonical_SMILES [NH3+]Cc1cccc(c1)n1ccnc1C

InChI 1/C11H13N3/c1-9-13-5-6-14(9)11-4-2-3-10(7-11)8-12/h2-7H,8,12H2,1H3/p+1/fC11H14N3/h12H/q+1

InChI_3D 1S/C11H13N3/c1-9-13-5-6-14(9)11-4-2-3-10(7-11)8-12/h2-7H,8,12H2,1H3/p+1

AuxInfo 1/1/N:10,1,2,3,5,6,4,11,9,7,8,14,12,13/F:m/rA:28nCCCCCCCCCCCNNN+HHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;;s9;s7;s5d9;s6s8s9;s11;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s14;s14;s14;/rC:-.3706,4.0542,0;.4961,4.553,0;-.3691,3.049,0;1.3659,3.0516,0;;-.3065,.9519,0;1.3644,4.0568,0;.4992,2.5426,0;1.3131,.9519,0;2.2646,1.2597,0;2.2289,4.5594,0;1.0014,0,0;.5007,1.5426,0;3.0934,5.062,0;-.8037,4.3041,0;.4953,5.053,0;-.8025,2.7996,0;1.8,2.8036,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;2.4802,4.1271,0;1.9776,4.9917,0;3.3447,4.6297,0;2.8421,5.4942,0;3.5257,5.3133,0;

Duplicates ChEBI194880_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194880_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194880_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194880_p7.sdf

Formula	C₁₁H₁₄N₃
MW	188.25
InChIKey	CECWODAAUDOPCU-PGDFMMGFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	0.9226
PSA	45.46
MR	57.4611
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	212.12211
PM7_Total_Energy_ev	-2091.0429
PM7_Electronic_Energy_ev	-12942.73904
PM7_Dipole_Debye	19.16731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.779
PM7_LUMO_Energy_ev	-4.555
PM7_COSMO_Area_square_ang	229.12
PM7_COSMO_Volue_cubic_ang	240.96
PM7_Electron_Affinity_ev	4.555
PM7_Ionization_Energy_ev	11.779
PM7_Energy_Gap_ev	7.224
PM7_Global_Hardness_ev	3.612
PM7_Global_Softness_ev	0.2768549280177187
PM7_Chemical_Potential_ev	-8.167
PM7_Electronigativity_ev	8.167
PM7_Back_Donation_Energy_ev	-0.903
PM7_Electrophilicity_ev	9.233096483942415
OPENEYE_Name	[3-(2-methylimidazol-1-yl)phenyl]methylammonium
SMILES	c1cc(cc(c1)n2ccnc2C)C[NH3+]
Canonical_SMILES	[NH3+]Cc1cccc(c1)n1ccnc1C
InChI	1/C11H13N3/c1-9-13-5-6-14(9)11-4-2-3-10(7-11)8-12/h2-7H,8,12H2,1H3/p+1/fC11H14N3/h12H/q+1
InChI_3D	1S/C11H13N3/c1-9-13-5-6-14(9)11-4-2-3-10(7-11)8-12/h2-7H,8,12H2,1H3/p+1
AuxInfo	1/1/N:10,1,2,3,5,6,4,11,9,7,8,14,12,13/F:m/rA:28nCCCCCCCCCCCNNN+HHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;;s9;s7;s5d9;s6s8s9;s11;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s14;s14;s14;/rC:-.3706,4.0542,0;.4961,4.553,0;-.3691,3.049,0;1.3659,3.0516,0;;-.3065,.9519,0;1.3644,4.0568,0;.4992,2.5426,0;1.3131,.9519,0;2.2646,1.2597,0;2.2289,4.5594,0;1.0014,0,0;.5007,1.5426,0;3.0934,5.062,0;-.8037,4.3041,0;.4953,5.053,0;-.8025,2.7996,0;1.8,2.8036,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;2.4802,4.1271,0;1.9776,4.9917,0;3.3447,4.6297,0;2.8421,5.4942,0;3.5257,5.3133,0;
Duplicates	ChEBI194880_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194880_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194880_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194880_p7.sdf