CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185219_p7 (2526985)

Formula C₁₄H₁₄N₃O

MW 240.28

InChIKey FXWMMUZUQHEUGR-SBBGABGWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.3875

PSA 55.45

MR 72.4871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.18478

PM7_Total_Energy_ev -2755.12432

PM7_Electronic_Energy_ev -17685.09311

PM7_Dipole_Debye 9.10868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.767

PM7_LUMO_Energy_ev -4.446

PM7_COSMO_Area_square_ang 273.15

PM7_COSMO_Volue_cubic_ang 286.96

PM7_Electron_Affinity_ev 4.446

PM7_Ionization_Energy_ev 11.767

PM7_Energy_Gap_ev 7.321

PM7_Global_Hardness_ev 3.6605

PM7_Global_Softness_ev 0.2731867231252561

PM7_Chemical_Potential_ev -8.1065

PM7_Electronigativity_ev 8.1065

PM7_Back_Donation_Energy_ev -0.915125

PM7_Electrophilicity_ev 8.976279504166097

OPENEYE_Name 2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-1-ium-7-amine

SMILES c1cc(ccc1c2cn3c([nH+]2)cc(cc3)N)OC

Canonical_SMILES COc1ccc(cc1)c1cn2c([nH]1)cc(cc2)N

InChI 1/C14H13N3O/c1-18-12-4-2-10(3-5-12)13-9-17-7-6-11(15)8-14(17)16-13/h2-9H,15H2,1H3/p+1/fC14H14N3O/h16H/q+1

InChI_3D 1S/C14H14N3O/c1-18-12-4-2-10(3-5-12)13-9-17-7-6-11(15)8-14(17)16-13/h2-9,16H,15H2,1H3

AuxInfo 1/1/N:14,1,2,3,4,11,12,10,5,6,13,7,8,9,17,15,16,18/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;;d11;d10s11;;s8d9;s5s9s12;s13;s7s14;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s14;s17;s17;s15;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;2.6938,.311,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;7.7963,-1.3694,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;8.2292,-1.1193,0;7.3633,-1.6194,0;8.0463,-1.8024,0;-.8646,-2.007,0;-1.2987,-1.2576,0;2.8483,-1.7939,0;

Duplicates CHEMBL5185219_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185219_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185219_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185219_p7.sdf

Formula	C₁₄H₁₄N₃O
MW	240.28
InChIKey	FXWMMUZUQHEUGR-SBBGABGWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.3875
PSA	55.45
MR	72.4871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.18478
PM7_Total_Energy_ev	-2755.12432
PM7_Electronic_Energy_ev	-17685.09311
PM7_Dipole_Debye	9.10868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.767
PM7_LUMO_Energy_ev	-4.446
PM7_COSMO_Area_square_ang	273.15
PM7_COSMO_Volue_cubic_ang	286.96
PM7_Electron_Affinity_ev	4.446
PM7_Ionization_Energy_ev	11.767
PM7_Energy_Gap_ev	7.321
PM7_Global_Hardness_ev	3.6605
PM7_Global_Softness_ev	0.2731867231252561
PM7_Chemical_Potential_ev	-8.1065
PM7_Electronigativity_ev	8.1065
PM7_Back_Donation_Energy_ev	-0.915125
PM7_Electrophilicity_ev	8.976279504166097
OPENEYE_Name	2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-1-ium-7-amine
SMILES	c1cc(ccc1c2cn3c([nH+]2)cc(cc3)N)OC
Canonical_SMILES	COc1ccc(cc1)c1cn2c([nH]1)cc(cc2)N
InChI	1/C14H13N3O/c1-18-12-4-2-10(3-5-12)13-9-17-7-6-11(15)8-14(17)16-13/h2-9H,15H2,1H3/p+1/fC14H14N3O/h16H/q+1
InChI_3D	1S/C14H14N3O/c1-18-12-4-2-10(3-5-12)13-9-17-7-6-11(15)8-14(17)16-13/h2-9,16H,15H2,1H3
AuxInfo	1/1/N:14,1,2,3,4,11,12,10,5,6,13,7,8,9,17,15,16,18/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;;d11;d10s11;;s8d9;s5s9s12;s13;s7s14;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s14;s17;s17;s15;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;2.6938,.311,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;7.7963,-1.3694,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;8.2292,-1.1193,0;7.3633,-1.6194,0;8.0463,-1.8024,0;-.8646,-2.007,0;-1.2987,-1.2576,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5185219_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185219_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185219_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185219_p7.sdf