CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191851_p0 (2534189)

Formula C₁₇H₁₆N₄O₂

MW 308.34

InChIKey LSVRFEILLFUYFK-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.816

PSA 69.04

MR 87.4262

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.301

PM7_Total_Energy_ev -3637.62069

PM7_Electronic_Energy_ev -25487.58916

PM7_Dipole_Debye 6.7307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 335.43

PM7_COSMO_Volue_cubic_ang 364.22

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 2.890624708926261

OPENEYE_Name ~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-2-yl]pyridine-3-carboxamide

SMILES c1cc(cnc1)C(=O)Nc2ncc(n2C)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)c1cnc(n1C)NC(=O)c1cccnc1

InChI 1/C17H16N4O2/c1-21-15(12-5-7-14(23-2)8-6-12)11-19-17(21)20-16(22)13-4-3-9-18-10-13/h3-11H,1-2H3,(H,19,20,22)/f/h20H

InChI_3D 1S/C17H16N4O2/c1-21-15(12-5-7-14(23-2)8-6-12)11-19-17(21)20-16(22)13-4-3-9-18-10-13/h3-11H,1-2H3,(H,19,20,22)

AuxInfo 1/1/N:16,17,1,4,2,3,5,6,7,8,9,10,11,12,13,15,14,18,19,21,20,22,23/E:(5,6)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;s2d3;s4d8;s5d6;d9s10;;s11;;;d7s8;s9d14;s13s14s16;s14s15;d15;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s21;/rC:-.8675,.4975,0;3.9286,4.3808,0;5.3325,3.3613,0;;4.5192,5.1941,0;5.9231,4.1747,0;-.8675,1.5027,0;.8675,1.5027,0;2.7506,2.6621,0;4.3382,3.4685,0;.8675,.4975,0;5.5195,5.0952,0;3.7506,2.6593,0;3.25,1.119,0;2.3818,-.3797,0;5.0144,1.4014,0;5.7001,6.8179,0;0,2.0104,0;2.4411,1.7097,0;4.0629,1.709,0;3.2485,.119,0;2.3803,-1.3797,0;6.107,5.9044,0;-1.3001,.2469,0;3.4312,4.4322,0;5.5353,2.9043,0;0,-.5,0;4.3144,5.6503,0;6.4202,4.1211,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.4573,3.067,0;5.1682,1.8771,0;4.8605,.9256,0;5.4901,1.2475,0;5.2434,6.6144,0;6.1568,7.0213,0;5.4966,7.2746,0;3.6812,-.1316,0;

Duplicates CHEMBL5191851_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191851_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191851_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191851_p0.sdf

Formula	C₁₇H₁₆N₄O₂
MW	308.34
InChIKey	LSVRFEILLFUYFK-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.816
PSA	69.04
MR	87.4262
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.301
PM7_Total_Energy_ev	-3637.62069
PM7_Electronic_Energy_ev	-25487.58916
PM7_Dipole_Debye	6.7307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	335.43
PM7_COSMO_Volue_cubic_ang	364.22
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	2.890624708926261
OPENEYE_Name	~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-2-yl]pyridine-3-carboxamide
SMILES	c1cc(cnc1)C(=O)Nc2ncc(n2C)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)c1cnc(n1C)NC(=O)c1cccnc1
InChI	1/C17H16N4O2/c1-21-15(12-5-7-14(23-2)8-6-12)11-19-17(21)20-16(22)13-4-3-9-18-10-13/h3-11H,1-2H3,(H,19,20,22)/f/h20H
InChI_3D	1S/C17H16N4O2/c1-21-15(12-5-7-14(23-2)8-6-12)11-19-17(21)20-16(22)13-4-3-9-18-10-13/h3-11H,1-2H3,(H,19,20,22)
AuxInfo	1/1/N:16,17,1,4,2,3,5,6,7,8,9,10,11,12,13,15,14,18,19,21,20,22,23/E:(5,6)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;s2d3;s4d8;s5d6;d9s10;;s11;;;d7s8;s9d14;s13s14s16;s14s15;d15;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s21;/rC:-.8675,.4975,0;3.9286,4.3808,0;5.3325,3.3613,0;;4.5192,5.1941,0;5.9231,4.1747,0;-.8675,1.5027,0;.8675,1.5027,0;2.7506,2.6621,0;4.3382,3.4685,0;.8675,.4975,0;5.5195,5.0952,0;3.7506,2.6593,0;3.25,1.119,0;2.3818,-.3797,0;5.0144,1.4014,0;5.7001,6.8179,0;0,2.0104,0;2.4411,1.7097,0;4.0629,1.709,0;3.2485,.119,0;2.3803,-1.3797,0;6.107,5.9044,0;-1.3001,.2469,0;3.4312,4.4322,0;5.5353,2.9043,0;0,-.5,0;4.3144,5.6503,0;6.4202,4.1211,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.4573,3.067,0;5.1682,1.8771,0;4.8605,.9256,0;5.4901,1.2475,0;5.2434,6.6144,0;6.1568,7.0213,0;5.4966,7.2746,0;3.6812,-.1316,0;
Duplicates	CHEMBL5191851_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191851_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191851_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191851_p0.sdf