CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109902_t0 (10677)

Formula C₁₆H₁₄N₄O₃

MW 310.31

InChIKey XILBCPNYXRJHFG-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 2.9179

PSA 100.34

MR 86.2402

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.84139

PM7_Total_Energy_ev -3781.15847

PM7_Electronic_Energy_ev -26325.37436

PM7_Dipole_Debye 11.80849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 323.39

PM7_COSMO_Volue_cubic_ang 355.5

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 3.126718820294926

OPENEYE_Name 1-[(5-methyl-1~{H}-imidazol-4-yl)methyl]-3-(3-nitrophenyl)pyridin-2-one

SMILES c1cc(cc(c1)[N+](=O)[O-])c2cccn(c2=O)Cc3c([nH]cn3)C

Canonical_SMILES O[N](=O)c1cccc(c1)c1cccn(c1=O)Cc1nc[nH]c1C

InChI 1/C16H14N4O3/c1-11-15(18-10-17-11)9-19-7-3-6-14(16(19)21)12-4-2-5-13(8-12)20(22)23/h2-8,10H,9H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H15N4O3/c1-11-15(18-10-17-11)9-19-7-3-6-14(16(19)21)12-4-2-5-13(8-12)20(22)23/h2-8,10H,9H2,1H3,(H,17,18)(H,22,23)

AuxInfo 1/1/N:15,1,10,2,3,11,12,4,16,5,9,6,7,13,8,14,18,17,19,20,22,21,23/E:(22,23)/F:m/E:m/CRV:20.5/rA:37nCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;;d8;;s10;d10;s6d11;s13;s9;s8;d5s8;s5s9;s12s14s16;s7;s20;d14;d20;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s18;/rC:3.4678,-.0038,0;2.6003,.4937,0;3.4678,-1.009,0;1.7328,-1.009,0;-.5008,5.553,0;1.7328,-.0038,0;2.6003,-1.5167,0;0,4.0104,0;.8083,4.5993,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7588,4.2886,0;0,3.0104,0;-.8094,4.6001,0;.5037,5.552,0;0,2.0104,0;2.6003,-2.5167,0;3.4663,-3.0167,0;1.735,2.0001,0;1.7343,-3.0167,0;3.9004,.2469,0;2.6003,.9937,0;3.9015,-1.2577,0;1.2991,-1.2577,0;-.7947,5.9575,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.6035,3.8134,0;1.9141,4.7639,0;2.234,4.1333,0;.5,3.0104,0;-.5,3.0104,0;.7987,5.9557,0;

Duplicates CHEMBL109902_t0;CHEMBL109902_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109902_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109902_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109902_t0.sdf

Formula	C₁₆H₁₄N₄O₃
MW	310.31
InChIKey	XILBCPNYXRJHFG-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	2.9179
PSA	100.34
MR	86.2402
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.84139
PM7_Total_Energy_ev	-3781.15847
PM7_Electronic_Energy_ev	-26325.37436
PM7_Dipole_Debye	11.80849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	323.39
PM7_COSMO_Volue_cubic_ang	355.5
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	3.126718820294926
OPENEYE_Name	1-[(5-methyl-1~{H}-imidazol-4-yl)methyl]-3-(3-nitrophenyl)pyridin-2-one
SMILES	c1cc(cc(c1)[N+](=O)[O-])c2cccn(c2=O)Cc3c([nH]cn3)C
Canonical_SMILES	O[N](=O)c1cccc(c1)c1cccn(c1=O)Cc1nc[nH]c1C
InChI	1/C16H14N4O3/c1-11-15(18-10-17-11)9-19-7-3-6-14(16(19)21)12-4-2-5-13(8-12)20(22)23/h2-8,10H,9H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H15N4O3/c1-11-15(18-10-17-11)9-19-7-3-6-14(16(19)21)12-4-2-5-13(8-12)20(22)23/h2-8,10H,9H2,1H3,(H,17,18)(H,22,23)
AuxInfo	1/1/N:15,1,10,2,3,11,12,4,16,5,9,6,7,13,8,14,18,17,19,20,22,21,23/E:(22,23)/F:m/E:m/CRV:20.5/rA:37nCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;;d8;;s10;d10;s6d11;s13;s9;s8;d5s8;s5s9;s12s14s16;s7;s20;d14;d20;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s18;/rC:3.4678,-.0038,0;2.6003,.4937,0;3.4678,-1.009,0;1.7328,-1.009,0;-.5008,5.553,0;1.7328,-.0038,0;2.6003,-1.5167,0;0,4.0104,0;.8083,4.5993,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7588,4.2886,0;0,3.0104,0;-.8094,4.6001,0;.5037,5.552,0;0,2.0104,0;2.6003,-2.5167,0;3.4663,-3.0167,0;1.735,2.0001,0;1.7343,-3.0167,0;3.9004,.2469,0;2.6003,.9937,0;3.9015,-1.2577,0;1.2991,-1.2577,0;-.7947,5.9575,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.6035,3.8134,0;1.9141,4.7639,0;2.234,4.1333,0;.5,3.0104,0;-.5,3.0104,0;.7987,5.9557,0;
Duplicates	CHEMBL109902_t0;CHEMBL109902_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109902_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109902_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109902_t0.sdf