CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195122_p0_t1 (2537796)

Formula C₁₇H₁₆N₃O₃

MW 310.33

InChIKey TXYBLOYBXULSAG-YMUUCDDQNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.1804

PSA 94.77

MR 95.8504

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.95128

PM7_Total_Energy_ev -3739.39899

PM7_Electronic_Energy_ev -26588.64042

PM7_Dipole_Debye 8.85839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.241

PM7_LUMO_Energy_ev -6.303

PM7_COSMO_Area_square_ang 330.19

PM7_COSMO_Volue_cubic_ang 361.09

PM7_Electron_Affinity_ev 6.303

PM7_Ionization_Energy_ev 11.241

PM7_Energy_Gap_ev 4.938

PM7_Global_Hardness_ev 2.469

PM7_Global_Softness_ev 0.4050222762251924

PM7_Chemical_Potential_ev -8.772

PM7_Electronigativity_ev 8.772

PM7_Back_Donation_Energy_ev -0.61725

PM7_Electrophilicity_ev 15.582823815309842

OPENEYE_Name (~{Z})-[4-[(4-hydroxy-3-methoxy-phenyl)methyl]-5-oxo-imidazol-2-ylidene]-phenyl-ammonium

SMILES c1ccc(cc1)[NH+]=C2N=C(C(=O)N2)Cc3ccc(c(c3)OC)O

Canonical_SMILES COc1cc(ccc1O)CC1=N/C(=[NH]c2ccccc2)/NC1=O

InChI 1/C17H15N3O3/c1-23-15-10-11(7-8-14(15)21)9-13-16(22)20-17(19-13)18-12-5-3-2-4-6-12/h2-8,10,21H,9H2,1H3,(H,18,20,22)/p+1/fC17H16N3O3/h18,20H/q+1

InChI_3D 1S/C17H16N3O3/c1-23-15-10-11(7-8-14(15)21)9-13-16(22)20-17(19-13)18-12-5-3-2-4-6-12/h2-8,10,18,21H,9H2,1H3,(H,20,22)/b18-17+

AuxInfo 1/1/N:16,1,2,3,5,6,4,7,17,8,9,10,13,11,12,14,15,20,18,19,22,21,23/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;;s9s13;d13s15;s14s15;s10w15;d14;s11;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s19;s20;s22;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-.7735,-2.5312,0;2.8023,-.3946,0;3.965,.8932,0;-1.3589,-3.342,0;-2.1774,-1.5115,0;-1.1777,-1.6165,0;3.0068,.5895,0;-2.3586,-3.237,0;-2.7729,-2.3213,0;;-.3065,.9519,0;1.3131,.9519,0;-4.3551,-3.026,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;-2.9439,-4.0479,0;-3.7675,-2.2169,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-.2762,-2.5834,0;2.3271,-.5499,0;4.071,1.3819,0;-1.1548,-3.7984,0;-2.3795,-1.0542,0;-3.9506,-3.3198,0;-4.7597,-2.7321,0;-4.649,-3.4305,0;-.1847,-1.1027,0;-.993,-.5138,0;.4999,2.0426,0;2.3692,1.7486,0;-2.7391,-4.504,0;

Duplicates CHEMBL5195122_p0_t1;CHEMBL5195122_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195122_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195122_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195122_p0_t1.sdf

Formula	C₁₇H₁₆N₃O₃
MW	310.33
InChIKey	TXYBLOYBXULSAG-YMUUCDDQNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.1804
PSA	94.77
MR	95.8504
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.95128
PM7_Total_Energy_ev	-3739.39899
PM7_Electronic_Energy_ev	-26588.64042
PM7_Dipole_Debye	8.85839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.241
PM7_LUMO_Energy_ev	-6.303
PM7_COSMO_Area_square_ang	330.19
PM7_COSMO_Volue_cubic_ang	361.09
PM7_Electron_Affinity_ev	6.303
PM7_Ionization_Energy_ev	11.241
PM7_Energy_Gap_ev	4.938
PM7_Global_Hardness_ev	2.469
PM7_Global_Softness_ev	0.4050222762251924
PM7_Chemical_Potential_ev	-8.772
PM7_Electronigativity_ev	8.772
PM7_Back_Donation_Energy_ev	-0.61725
PM7_Electrophilicity_ev	15.582823815309842
OPENEYE_Name	(~{Z})-[4-[(4-hydroxy-3-methoxy-phenyl)methyl]-5-oxo-imidazol-2-ylidene]-phenyl-ammonium
SMILES	c1ccc(cc1)[NH+]=C2N=C(C(=O)N2)Cc3ccc(c(c3)OC)O
Canonical_SMILES	COc1cc(ccc1O)CC1=N/C(=[NH]c2ccccc2)/NC1=O
InChI	1/C17H15N3O3/c1-23-15-10-11(7-8-14(15)21)9-13-16(22)20-17(19-13)18-12-5-3-2-4-6-12/h2-8,10,21H,9H2,1H3,(H,18,20,22)/p+1/fC17H16N3O3/h18,20H/q+1
InChI_3D	1S/C17H16N3O3/c1-23-15-10-11(7-8-14(15)21)9-13-16(22)20-17(19-13)18-12-5-3-2-4-6-12/h2-8,10,18,21H,9H2,1H3,(H,20,22)/b18-17+
AuxInfo	1/1/N:16,1,2,3,5,6,4,7,17,8,9,10,13,11,12,14,15,20,18,19,22,21,23/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;;s9s13;d13s15;s14s15;s10w15;d14;s11;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s19;s20;s22;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-.7735,-2.5312,0;2.8023,-.3946,0;3.965,.8932,0;-1.3589,-3.342,0;-2.1774,-1.5115,0;-1.1777,-1.6165,0;3.0068,.5895,0;-2.3586,-3.237,0;-2.7729,-2.3213,0;;-.3065,.9519,0;1.3131,.9519,0;-4.3551,-3.026,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;-2.9439,-4.0479,0;-3.7675,-2.2169,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-.2762,-2.5834,0;2.3271,-.5499,0;4.071,1.3819,0;-1.1548,-3.7984,0;-2.3795,-1.0542,0;-3.9506,-3.3198,0;-4.7597,-2.7321,0;-4.649,-3.4305,0;-.1847,-1.1027,0;-.993,-.5138,0;.4999,2.0426,0;2.3692,1.7486,0;-2.7391,-4.504,0;
Duplicates	CHEMBL5195122_p0_t1;CHEMBL5195122_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195122_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195122_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195122_p0_t1.sdf