CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187373 (2529279)

Formula C₁₈H₁₆FN₃O₃

MW 341.34

InChIKey CYKGEFAYEZMOJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.8656

PSA 66.24

MR 88.5875

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.5905

PM7_Total_Energy_ev -4334.03022

PM7_Electronic_Energy_ev -31081.00251

PM7_Dipole_Debye 2.55557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.288

PM7_LUMO_Energy_ev -1.177

PM7_COSMO_Area_square_ang 344.06

PM7_COSMO_Volue_cubic_ang 400.38

PM7_Electron_Affinity_ev 1.177

PM7_Ionization_Energy_ev 9.288

PM7_Energy_Gap_ev 8.111

PM7_Global_Hardness_ev 4.0555

PM7_Global_Softness_ev 0.24657872025644187

PM7_Chemical_Potential_ev -5.2325

PM7_Electronigativity_ev 5.2325

PM7_Back_Donation_Energy_ev -1.013875

PM7_Electrophilicity_ev 3.3755463259770684

OPENEYE_Name 5-fluoro-2-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde

SMILES c1cc(cc(c1)OC)Cn2cc(nn2)COc3ccc(cc3C=O)F

Canonical_SMILES COc1cccc(c1)Cn1nnc(c1)COc1ccc(cc1C=O)F

InChI 1/C18H16FN3O3/c1-24-17-4-2-3-13(7-17)9-22-10-16(20-21-22)12-25-18-6-5-15(19)8-14(18)11-23/h2-8,10-11H,9,12H2,1H3

InChI_3D 1S/C18H16FN3O3/c1-24-17-4-2-3-13(7-17)9-22-10-16(20-21-22)12-25-18-6-5-15(19)8-14(18)11-23/h2-8,10-11H,9,12H2,1H3

AuxInfo 1/0/N:16,1,2,3,5,4,7,6,17,8,15,18,10,9,13,14,11,12,25,19,20,21,22,23,24/rA:41nCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s6;s2d7;d3s7;s4d9;s5d6;d8;s9;;s10;s14;s14;d19;s8s17s20;d15;s11s16;s12s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s17;s17;s18;s18;/rC:-.0677,4.0908,0;-.0618,3.0907,0;.8013,4.596,0;-2.2685,-1.5472,0;-3.268,-1.4408,0;-3.4516,-3.166,0;1.6733,3.096,0;;-2.4521,-3.2724,0;.8042,2.5908,0;1.6762,4.1011,0;-1.8656,-2.4625,0;-3.8647,-2.2497,0;.3065,-.9518,0;-2.0452,-4.1859,0;3.4082,4.1063,0;.8058,1.5908,0;-.2823,-1.76,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.6329,-4.995,0;2.5407,4.6037,0;-.8712,-2.5683,0;-4.8591,-2.1439,0;-.5018,4.3388,0;-.4941,2.8395,0;.7983,5.0959,0;-1.9735,-1.1435,0;-3.4694,-.9832,0;-3.7449,-3.571,0;2.1063,2.846,0;-.4756,.1543,0;-1.548,-4.2381,0;3.1595,3.6725,0;3.657,4.54,0;3.842,3.8576,0;1.3058,1.5916,0;.3058,1.59,0;.1218,-2.0545,0;-.6865,-1.4656,0;

Duplicates CHEMBL5187373

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187373.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187373.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187373.sdf

Formula	C₁₈H₁₆FN₃O₃
MW	341.34
InChIKey	CYKGEFAYEZMOJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.8656
PSA	66.24
MR	88.5875
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.5905
PM7_Total_Energy_ev	-4334.03022
PM7_Electronic_Energy_ev	-31081.00251
PM7_Dipole_Debye	2.55557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.288
PM7_LUMO_Energy_ev	-1.177
PM7_COSMO_Area_square_ang	344.06
PM7_COSMO_Volue_cubic_ang	400.38
PM7_Electron_Affinity_ev	1.177
PM7_Ionization_Energy_ev	9.288
PM7_Energy_Gap_ev	8.111
PM7_Global_Hardness_ev	4.0555
PM7_Global_Softness_ev	0.24657872025644187
PM7_Chemical_Potential_ev	-5.2325
PM7_Electronigativity_ev	5.2325
PM7_Back_Donation_Energy_ev	-1.013875
PM7_Electrophilicity_ev	3.3755463259770684
OPENEYE_Name	5-fluoro-2-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methoxy]benzaldehyde
SMILES	c1cc(cc(c1)OC)Cn2cc(nn2)COc3ccc(cc3C=O)F
Canonical_SMILES	COc1cccc(c1)Cn1nnc(c1)COc1ccc(cc1C=O)F
InChI	1/C18H16FN3O3/c1-24-17-4-2-3-13(7-17)9-22-10-16(20-21-22)12-25-18-6-5-15(19)8-14(18)11-23/h2-8,10-11H,9,12H2,1H3
InChI_3D	1S/C18H16FN3O3/c1-24-17-4-2-3-13(7-17)9-22-10-16(20-21-22)12-25-18-6-5-15(19)8-14(18)11-23/h2-8,10-11H,9,12H2,1H3
AuxInfo	1/0/N:16,1,2,3,5,4,7,6,17,8,15,18,10,9,13,14,11,12,25,19,20,21,22,23,24/rA:41nCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s6;s2d7;d3s7;s4d9;s5d6;d8;s9;;s10;s14;s14;d19;s8s17s20;d15;s11s16;s12s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s17;s17;s18;s18;/rC:-.0677,4.0908,0;-.0618,3.0907,0;.8013,4.596,0;-2.2685,-1.5472,0;-3.268,-1.4408,0;-3.4516,-3.166,0;1.6733,3.096,0;;-2.4521,-3.2724,0;.8042,2.5908,0;1.6762,4.1011,0;-1.8656,-2.4625,0;-3.8647,-2.2497,0;.3065,-.9518,0;-2.0452,-4.1859,0;3.4082,4.1063,0;.8058,1.5908,0;-.2823,-1.76,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.6329,-4.995,0;2.5407,4.6037,0;-.8712,-2.5683,0;-4.8591,-2.1439,0;-.5018,4.3388,0;-.4941,2.8395,0;.7983,5.0959,0;-1.9735,-1.1435,0;-3.4694,-.9832,0;-3.7449,-3.571,0;2.1063,2.846,0;-.4756,.1543,0;-1.548,-4.2381,0;3.1595,3.6725,0;3.657,4.54,0;3.842,3.8576,0;1.3058,1.5916,0;.3058,1.59,0;.1218,-2.0545,0;-.6865,-1.4656,0;
Duplicates	CHEMBL5187373
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187373.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187373.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187373.sdf