CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194631 (2537259)

Formula C₁₄H₁₆FN₃O₂

MW 277.3

InChIKey QKHPAGRKGDXRHY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

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 2.16

logP 2.4647

PSA 57.01

MR 72.0295

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.99506

PM7_Total_Energy_ev -3548.46544

PM7_Electronic_Energy_ev -22442.27112

PM7_Dipole_Debye 4.22119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 309.77

PM7_COSMO_Volue_cubic_ang 335.71

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 8.6

PM7_Global_Hardness_ev 4.3

PM7_Global_Softness_ev 0.23255813953488372

PM7_Chemical_Potential_ev -5.294

PM7_Electronigativity_ev 5.294

PM7_Back_Donation_Energy_ev -1.075

PM7_Electrophilicity_ev 3.258887906976744

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

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

Canonical_SMILES O=Cc1cc(F)ccc1OCc1nnn(c1)CC(C)C

InChI 1/C14H16FN3O2/c1-10(2)6-18-7-13(16-17-18)9-20-14-4-3-12(15)5-11(14)8-19/h3-5,7-8,10H,6,9H2,1-2H3

InChI_3D 1S/C14H16FN3O2/c1-10(2)6-18-7-13(16-17-18)9-20-14-4-3-12(15)5-11(14)8-19/h3-5,7-8,10H,6,9H2,1-2H3

AuxInfo 1/0/N:10,11,2,1,3,13,4,9,12,14,5,7,8,6,20,15,16,17,18,19/E:(1,2)/rA:36nCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;s5;;;s8;;s10s11s13;s8;d15;s4s13s16;d9;s6s12;s7;s1;s2;s3;s4;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;/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;1.8042,2.5923,0;.8027,3.5908,0;-.2823,-1.76,0;.8058,1.5908,0;.8042,2.5908,0;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;1.805,2.0923,0;1.8035,3.0923,0;2.3042,2.5931,0;1.3027,3.5916,0;.3027,3.59,0;.8019,4.0908,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3058,1.5916,0;.3058,1.59,0;.3042,2.59,0;

Duplicates CHEMBL5194631

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194631.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194631.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194631.sdf

Formula	C₁₄H₁₆FN₃O₂
MW	277.3
InChIKey	QKHPAGRKGDXRHY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
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	2.16
logP	2.4647
PSA	57.01
MR	72.0295
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.99506
PM7_Total_Energy_ev	-3548.46544
PM7_Electronic_Energy_ev	-22442.27112
PM7_Dipole_Debye	4.22119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	309.77
PM7_COSMO_Volue_cubic_ang	335.71
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	8.6
PM7_Global_Hardness_ev	4.3
PM7_Global_Softness_ev	0.23255813953488372
PM7_Chemical_Potential_ev	-5.294
PM7_Electronigativity_ev	5.294
PM7_Back_Donation_Energy_ev	-1.075
PM7_Electrophilicity_ev	3.258887906976744
OPENEYE_Name	5-fluoro-2-[(1-isobutyltriazol-4-yl)methoxy]benzaldehyde
SMILES	c1cc(cc(c1OCc2cn(nn2)CC(C)C)C=O)F
Canonical_SMILES	O=Cc1cc(F)ccc1OCc1nnn(c1)CC(C)C
InChI	1/C14H16FN3O2/c1-10(2)6-18-7-13(16-17-18)9-20-14-4-3-12(15)5-11(14)8-19/h3-5,7-8,10H,6,9H2,1-2H3
InChI_3D	1S/C14H16FN3O2/c1-10(2)6-18-7-13(16-17-18)9-20-14-4-3-12(15)5-11(14)8-19/h3-5,7-8,10H,6,9H2,1-2H3
AuxInfo	1/0/N:10,11,2,1,3,13,4,9,12,14,5,7,8,6,20,15,16,17,18,19/E:(1,2)/rA:36nCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;s5;;;s8;;s10s11s13;s8;d15;s4s13s16;d9;s6s12;s7;s1;s2;s3;s4;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;/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;1.8042,2.5923,0;.8027,3.5908,0;-.2823,-1.76,0;.8058,1.5908,0;.8042,2.5908,0;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;1.805,2.0923,0;1.8035,3.0923,0;2.3042,2.5931,0;1.3027,3.5916,0;.3027,3.59,0;.8019,4.0908,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3058,1.5916,0;.3058,1.59,0;.3042,2.59,0;
Duplicates	CHEMBL5194631
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194631.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194631.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194631.sdf