CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196295 (2539062)

Formula C₁₃H₁₄FN₃O₂

MW 263.27

InChIKey TUMDMBWTDILSDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.2187

PSA 57.01

MR 67.2225

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.95335

PM7_Total_Energy_ev -3398.47848

PM7_Electronic_Energy_ev -20495.75724

PM7_Dipole_Debye 4.09732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 295.37

PM7_COSMO_Volue_cubic_ang 310.78

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -5.3045

PM7_Electronigativity_ev 5.3045

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 3.271447535170329

OPENEYE_Name 5-fluoro-2-[(1-propyltriazol-4-yl)methoxy]benzaldehyde

SMILES c1cc(cc(c1OCc2cn(nn2)CCC)C=O)F

Canonical_SMILES CCCn1nnc(c1)COc1ccc(cc1C=O)F

InChI 1/C13H14FN3O2/c1-2-5-17-7-12(15-16-17)9-19-13-4-3-11(14)6-10(13)8-18/h3-4,6-8H,2,5,9H2,1H3

InChI_3D 1S/C13H14FN3O2/c1-2-5-17-7-12(15-16-17)9-19-13-4-3-11(14)6-10(13)8-18/h3-4,6-8H,2,5,9H2,1H3

AuxInfo 1/0/N:10,12,2,1,13,3,4,9,11,5,7,8,6,19,14,15,16,17,18/rA:33nCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;s5;;s8;s10;s12;s8;d14;s4s13s15;d9;s6s11;s7;s1;s2;s3;s4;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-2.2685,-1.5472,0;-3.268,-1.4408,0;-3.4516,-3.166,0;;-2.4521,-3.2724,0;-1.8656,-2.4625,0;-3.8647,-2.2497,0;.3065,-.9518,0;-2.0452,-4.1859,0;.8027,3.5908,0;-.2823,-1.76,0;.8042,2.5908,0;.8058,1.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.6329,-4.995,0;-.8712,-2.5683,0;-4.8591,-2.1439,0;-1.9735,-1.1435,0;-3.4694,-.9832,0;-3.7449,-3.571,0;-.4756,.1543,0;-1.548,-4.2381,0;.3027,3.59,0;1.3027,3.5916,0;.8019,4.0908,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3042,2.5916,0;.3042,2.59,0;1.3058,1.5916,0;.3058,1.59,0;

Duplicates CHEMBL5196295

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196295.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196295.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196295.sdf

Formula	C₁₃H₁₄FN₃O₂
MW	263.27
InChIKey	TUMDMBWTDILSDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.2187
PSA	57.01
MR	67.2225
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.95335
PM7_Total_Energy_ev	-3398.47848
PM7_Electronic_Energy_ev	-20495.75724
PM7_Dipole_Debye	4.09732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	295.37
PM7_COSMO_Volue_cubic_ang	310.78
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-5.3045
PM7_Electronigativity_ev	5.3045
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	3.271447535170329
OPENEYE_Name	5-fluoro-2-[(1-propyltriazol-4-yl)methoxy]benzaldehyde
SMILES	c1cc(cc(c1OCc2cn(nn2)CCC)C=O)F
Canonical_SMILES	CCCn1nnc(c1)COc1ccc(cc1C=O)F
InChI	1/C13H14FN3O2/c1-2-5-17-7-12(15-16-17)9-19-13-4-3-11(14)6-10(13)8-18/h3-4,6-8H,2,5,9H2,1H3
InChI_3D	1S/C13H14FN3O2/c1-2-5-17-7-12(15-16-17)9-19-13-4-3-11(14)6-10(13)8-18/h3-4,6-8H,2,5,9H2,1H3
AuxInfo	1/0/N:10,12,2,1,13,3,4,9,11,5,7,8,6,19,14,15,16,17,18/rA:33nCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;s5;;s8;s10;s12;s8;d14;s4s13s15;d9;s6s11;s7;s1;s2;s3;s4;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-2.2685,-1.5472,0;-3.268,-1.4408,0;-3.4516,-3.166,0;;-2.4521,-3.2724,0;-1.8656,-2.4625,0;-3.8647,-2.2497,0;.3065,-.9518,0;-2.0452,-4.1859,0;.8027,3.5908,0;-.2823,-1.76,0;.8042,2.5908,0;.8058,1.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.6329,-4.995,0;-.8712,-2.5683,0;-4.8591,-2.1439,0;-1.9735,-1.1435,0;-3.4694,-.9832,0;-3.7449,-3.571,0;-.4756,.1543,0;-1.548,-4.2381,0;.3027,3.59,0;1.3027,3.5916,0;.8019,4.0908,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3042,2.5916,0;.3042,2.59,0;1.3058,1.5916,0;.3058,1.59,0;
Duplicates	CHEMBL5196295
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196295.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196295.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196295.sdf