CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103726_p0 (3834)

Formula C₁₂H₁₄FN₃O

MW 235.26

InChIKey KUHSHLQQNJMBDB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 1.7216

PSA 32.51

MR 70.227

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.42435

PM7_Total_Energy_ev -2980.95256

PM7_Electronic_Energy_ev -18205.77589

PM7_Dipole_Debye 5.52098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev -0.431

PM7_COSMO_Area_square_ang 256.46

PM7_COSMO_Volue_cubic_ang 271.12

PM7_Electron_Affinity_ev 0.431

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -4.502

PM7_Electronigativity_ev 4.502

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 2.4893151559813314

OPENEYE_Name 5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole

SMILES c1cc(cc2c1oc(n2)N3CCN(CC3)C)F

Canonical_SMILES CN1CCN(CC1)c1nc2c(o1)ccc(c2)F

InChI 1/C12H14FN3O/c1-15-4-6-16(7-5-15)12-14-10-8-9(13)2-3-11(10)17-12/h2-3,8H,4-7H2,1H3

InChI_3D 1S/C12H14FN3O/c1-15-4-6-16(7-5-15)12-14-10-8-9(13)2-3-11(10)17-12/h2-3,8H,4-7H2,1H3

AuxInfo 1/0/N:12,2,1,10,11,8,9,3,6,4,5,7,17,13,15,14,16/E:(4,5)(6,7)/rA:31nCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s8;s9;;s4d7;s7s8s9;s10s11s12;s5s7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;4.7833,1.3698,0;4.7835,-.365,0;5.7884,1.3698,0;5.7885,-.365,0;7.296,.5025,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.3132,1.5399,0;4.8697,1.8623,0;4.8698,-.8575,0;4.3133,-.5352,0;5.7006,1.8621,0;6.2576,1.5427,0;6.2577,-.5377,0;5.7008,-.8572,0;7.296,1.0025,0;7.296,.0025,0;7.796,.5026,0;

Duplicates CHEMBL103726_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103726_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103726_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103726_p0.sdf

Formula	C₁₂H₁₄FN₃O
MW	235.26
InChIKey	KUHSHLQQNJMBDB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	1.7216
PSA	32.51
MR	70.227
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.42435
PM7_Total_Energy_ev	-2980.95256
PM7_Electronic_Energy_ev	-18205.77589
PM7_Dipole_Debye	5.52098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	-0.431
PM7_COSMO_Area_square_ang	256.46
PM7_COSMO_Volue_cubic_ang	271.12
PM7_Electron_Affinity_ev	0.431
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-4.502
PM7_Electronigativity_ev	4.502
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	2.4893151559813314
OPENEYE_Name	5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole
SMILES	c1cc(cc2c1oc(n2)N3CCN(CC3)C)F
Canonical_SMILES	CN1CCN(CC1)c1nc2c(o1)ccc(c2)F
InChI	1/C12H14FN3O/c1-15-4-6-16(7-5-15)12-14-10-8-9(13)2-3-11(10)17-12/h2-3,8H,4-7H2,1H3
InChI_3D	1S/C12H14FN3O/c1-15-4-6-16(7-5-15)12-14-10-8-9(13)2-3-11(10)17-12/h2-3,8H,4-7H2,1H3
AuxInfo	1/0/N:12,2,1,10,11,8,9,3,6,4,5,7,17,13,15,14,16/E:(4,5)(6,7)/rA:31nCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s8;s9;;s4d7;s7s8s9;s10s11s12;s5s7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;4.7833,1.3698,0;4.7835,-.365,0;5.7884,1.3698,0;5.7885,-.365,0;7.296,.5025,0;2.6938,-.3125,0;4.2858,.5024,0;6.296,.5025,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.3132,1.5399,0;4.8697,1.8623,0;4.8698,-.8575,0;4.3133,-.5352,0;5.7006,1.8621,0;6.2576,1.5427,0;6.2577,-.5377,0;5.7008,-.8572,0;7.296,1.0025,0;7.296,.0025,0;7.796,.5026,0;
Duplicates	CHEMBL103726_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103726_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103726_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103726_p0.sdf