CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104885_m2_t0 (5077)

Formula C₁₆H₁₆N₃O

MW 266.32

InChIKey SWWUCFBXKJENPQ-CZQSQEQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.2573

PSA 38.44

MR 80.8047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.41721

PM7_Total_Energy_ev -3028.25642

PM7_Electronic_Energy_ev -20803.75747

PM7_Dipole_Debye 10.70209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.746

PM7_LUMO_Energy_ev -4.528

PM7_COSMO_Area_square_ang 301.92

PM7_COSMO_Volue_cubic_ang 325.05

PM7_Electron_Affinity_ev 4.528

PM7_Ionization_Energy_ev 11.746

PM7_Energy_Gap_ev 7.218

PM7_Global_Hardness_ev 3.609

PM7_Global_Softness_ev 0.2770850651149903

PM7_Chemical_Potential_ev -8.137

PM7_Electronigativity_ev 8.137

PM7_Back_Donation_Energy_ev -0.90225

PM7_Electrophilicity_ev 9.173007619839291

OPENEYE_Name ~{N}-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]acetamide

SMILES c1cc(ccc1c2cn3c([n+]2C)cccc3)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)c1cn2c(n1C)cccc2

InChI 1/C16H15N3O/c1-12(20)17-14-8-6-13(7-9-14)15-11-19-10-4-3-5-16(19)18(15)2/h3-11H,1-2H3/p+1/fC16H16N3O/h17H/q+1

InChI_3D 1S/C16H16N3O/c1-12(20)17-14-8-6-13(7-9-14)15-11-19-10-4-3-5-16(19)18(15)2/h3-11H,1-2H3,(H,17,20)

AuxInfo 1/5/N:15,16,11,12,10,1,2,3,4,13,5,14,6,7,8,9,19,18,17,20/E:(6,7)(8,9)/F:m/E:m/CRV:18+1,20-1/rA:36nCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;d10;s11;d12;;s14;;s5s9s13;s8d9s16;s7s14;d14;s1;s2;s3;s4;s5;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s19;/rC:4.7832,.364,0;4.7833,-1.371,0;5.7884,.364,0;5.7885,-1.371,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;7.7961,.3627,0;8.7961,.3627,0;3.0029,1.262,0;1.736,-1.0071,0;2.6938,.311,0;7.2962,-.5034,0;7.2961,1.2287,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;8.7961,.8627,0;8.7962,-.1373,0;9.2961,.3628,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;7.5462,-.9364,0;

Duplicates CHEMBL104885_m2_t0;CHEMBL104885_m2_t1;CHEMBL1179922_t0;CHEMBL1179922_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104885_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104885_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104885_m2_t0.sdf

Formula	C₁₆H₁₆N₃O
MW	266.32
InChIKey	SWWUCFBXKJENPQ-CZQSQEQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.2573
PSA	38.44
MR	80.8047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.41721
PM7_Total_Energy_ev	-3028.25642
PM7_Electronic_Energy_ev	-20803.75747
PM7_Dipole_Debye	10.70209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.746
PM7_LUMO_Energy_ev	-4.528
PM7_COSMO_Area_square_ang	301.92
PM7_COSMO_Volue_cubic_ang	325.05
PM7_Electron_Affinity_ev	4.528
PM7_Ionization_Energy_ev	11.746
PM7_Energy_Gap_ev	7.218
PM7_Global_Hardness_ev	3.609
PM7_Global_Softness_ev	0.2770850651149903
PM7_Chemical_Potential_ev	-8.137
PM7_Electronigativity_ev	8.137
PM7_Back_Donation_Energy_ev	-0.90225
PM7_Electrophilicity_ev	9.173007619839291
OPENEYE_Name	~{N}-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]acetamide
SMILES	c1cc(ccc1c2cn3c([n+]2C)cccc3)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)c1cn2c(n1C)cccc2
InChI	1/C16H15N3O/c1-12(20)17-14-8-6-13(7-9-14)15-11-19-10-4-3-5-16(19)18(15)2/h3-11H,1-2H3/p+1/fC16H16N3O/h17H/q+1
InChI_3D	1S/C16H16N3O/c1-12(20)17-14-8-6-13(7-9-14)15-11-19-10-4-3-5-16(19)18(15)2/h3-11H,1-2H3,(H,17,20)
AuxInfo	1/5/N:15,16,11,12,10,1,2,3,4,13,5,14,6,7,8,9,19,18,17,20/E:(6,7)(8,9)/F:m/E:m/CRV:18+1,20-1/rA:36nCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;d10;s11;d12;;s14;;s5s9s13;s8d9s16;s7s14;d14;s1;s2;s3;s4;s5;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s19;/rC:4.7832,.364,0;4.7833,-1.371,0;5.7884,.364,0;5.7885,-1.371,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;7.7961,.3627,0;8.7961,.3627,0;3.0029,1.262,0;1.736,-1.0071,0;2.6938,.311,0;7.2962,-.5034,0;7.2961,1.2287,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;8.7961,.8627,0;8.7962,-.1373,0;9.2961,.3628,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;7.5462,-.9364,0;
Duplicates	CHEMBL104885_m2_t0;CHEMBL104885_m2_t1;CHEMBL1179922_t0;CHEMBL1179922_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104885_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104885_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104885_m2_t0.sdf