CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190241 (2532424)

Formula C₁₅H₁₈FN₃O₂

MW 291.33

InChIKey OYSNPSASIOLFEV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 5

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 2.9

logP 2.9989

PSA 57.01

MR 76.8365

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.84201

PM7_Total_Energy_ev -3698.37436

PM7_Electronic_Energy_ev -24190.6858

PM7_Dipole_Debye 4.05513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 331.33

PM7_COSMO_Volue_cubic_ang 353.92

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 8.598

PM7_Global_Hardness_ev 4.299

PM7_Global_Softness_ev 0.23261223540358222

PM7_Chemical_Potential_ev -5.295

PM7_Electronigativity_ev 5.295

PM7_Back_Donation_Energy_ev -1.07475

PM7_Electrophilicity_ev 3.26087752965806

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

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

Canonical_SMILES CCCCCn1nnc(c1)COc1ccc(cc1C=O)F

InChI 1/C15H18FN3O2/c1-2-3-4-7-19-9-14(17-18-19)11-21-15-6-5-13(16)8-12(15)10-20/h5-6,8-10H,2-4,7,11H2,1H3

InChI_3D 1S/C15H18FN3O2/c1-2-3-4-7-19-9-14(17-18-19)11-21-15-6-5-13(16)8-12(15)10-20/h5-6,8-10H,2-4,7,11H2,1H3

AuxInfo 1/0/N:10,12,13,14,2,1,15,3,4,9,11,5,7,8,6,21,16,17,18,19,20/rA:39nCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;s5;;s8;s10;s12;s13;s14;s8;d16;s4s15s17;d9;s6s11;s7;s1;s2;s3;s4;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/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;.7997,5.5908,0;-.2823,-1.76,0;.8012,4.5908,0;.8027,3.5908,0;.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;.2997,5.59,0;1.2997,5.5916,0;.7989,6.0908,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3012,4.5916,0;.3012,4.59,0;1.3027,3.5916,0;.3027,3.59,0;1.3042,2.5916,0;.3042,2.59,0;1.3058,1.5916,0;.3058,1.59,0;

Duplicates CHEMBL5190241

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190241.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190241.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190241.sdf

Formula	C₁₅H₁₈FN₃O₂
MW	291.33
InChIKey	OYSNPSASIOLFEV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	5
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	2.9
logP	2.9989
PSA	57.01
MR	76.8365
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.84201
PM7_Total_Energy_ev	-3698.37436
PM7_Electronic_Energy_ev	-24190.6858
PM7_Dipole_Debye	4.05513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	331.33
PM7_COSMO_Volue_cubic_ang	353.92
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	8.598
PM7_Global_Hardness_ev	4.299
PM7_Global_Softness_ev	0.23261223540358222
PM7_Chemical_Potential_ev	-5.295
PM7_Electronigativity_ev	5.295
PM7_Back_Donation_Energy_ev	-1.07475
PM7_Electrophilicity_ev	3.26087752965806
OPENEYE_Name	5-fluoro-2-[(1-pentyltriazol-4-yl)methoxy]benzaldehyde
SMILES	c1cc(cc(c1OCc2cn(nn2)CCCCC)C=O)F
Canonical_SMILES	CCCCCn1nnc(c1)COc1ccc(cc1C=O)F
InChI	1/C15H18FN3O2/c1-2-3-4-7-19-9-14(17-18-19)11-21-15-6-5-13(16)8-12(15)10-20/h5-6,8-10H,2-4,7,11H2,1H3
InChI_3D	1S/C15H18FN3O2/c1-2-3-4-7-19-9-14(17-18-19)11-21-15-6-5-13(16)8-12(15)10-20/h5-6,8-10H,2-4,7,11H2,1H3
AuxInfo	1/0/N:10,12,13,14,2,1,15,3,4,9,11,5,7,8,6,21,16,17,18,19,20/rA:39nCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;s5;;s8;s10;s12;s13;s14;s8;d16;s4s15s17;d9;s6s11;s7;s1;s2;s3;s4;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/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;.7997,5.5908,0;-.2823,-1.76,0;.8012,4.5908,0;.8027,3.5908,0;.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;.2997,5.59,0;1.2997,5.5916,0;.7989,6.0908,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3012,4.5916,0;.3012,4.59,0;1.3027,3.5916,0;.3027,3.59,0;1.3042,2.5916,0;.3042,2.59,0;1.3058,1.5916,0;.3058,1.59,0;
Duplicates	CHEMBL5190241
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190241.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190241.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190241.sdf