CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102808 (2921)

Formula C₁₂H₁₂F₂N₂O₂

MW 254.24

InChIKey ILAXHJZSXVYITI-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 1.4204

PSA 50.69

MR 64.3427

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.45891

PM7_Total_Energy_ev -3528.86944

PM7_Electronic_Energy_ev -19846.6742

PM7_Dipole_Debye 2.65187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.65

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 269.95

PM7_COSMO_Volue_cubic_ang 284.51

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 9.65

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -5.4045

PM7_Electronigativity_ev 5.4045

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 3.43995056530444

OPENEYE_Name ~{N}-[[(5~{R})-3-(3,4-difluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]acetamide

SMILES c1cc(c(cc1C2=NOC(C2)CNC(=O)C)F)F

Canonical_SMILES CC(=O)NC[C@@H]1ON=C(C1)c1ccc(c(c1)F)F

InChI 1/C12H12F2N2O2/c1-7(17)15-6-9-5-12(16-18-9)8-2-3-10(13)11(14)4-8/h2-4,9H,5-6H2,1H3,(H,15,17)/f/h15H

InChI_3D 1S/C12H12F2N2O2/c1-7(17)15-6-9-5-12(16-18-9)8-2-3-10(13)11(14)4-8/h2-4,9H,5-6H2,1H3,(H,15,17)/t9-/m1/s1

AuxInfo 1/1/N:11,1,2,3,9,12,8,4,10,5,6,7,17,18,14,13,15,16/F:m/rA:30cCCCCCCCCCCCCNNOOFFHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s7;s9;s8;s10;d7;s8s12;d8;s10s13;s5;s6;s1;s2;s3;s9;s9;s10;s11;s11;s11;s12;s12;s14;/rC:2.5831,-.7078,0;3.1735,-1.515,0;1.1797,-1.7281,0;1.5883,-.8097,0;2.7649,-2.4334,0;1.7659,-2.5446,0;1.0015,0,0;-2.6849,3.33,0;;-.3065,.9518,0;-3.1837,2.4633,0;-1.1837,2.4661,0;1.3133,.9518,0;-1.6849,3.3314,0;-3.1861,4.1953,0;.5008,1.5426,0;3.3552,-3.2406,0;1.3594,-3.4583,0;2.7864,-.251,0;3.6707,-1.4619,0;.6823,-1.779,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-3.617,2.7126,0;-2.7503,2.2139,0;-3.433,2.0299,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4355,3.7648,0;

Duplicates CHEMBL102808

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102808.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102808.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102808.sdf

Formula	C₁₂H₁₂F₂N₂O₂
MW	254.24
InChIKey	ILAXHJZSXVYITI-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	1.4204
PSA	50.69
MR	64.3427
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.45891
PM7_Total_Energy_ev	-3528.86944
PM7_Electronic_Energy_ev	-19846.6742
PM7_Dipole_Debye	2.65187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.65
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	269.95
PM7_COSMO_Volue_cubic_ang	284.51
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	9.65
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-5.4045
PM7_Electronigativity_ev	5.4045
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	3.43995056530444
OPENEYE_Name	~{N}-[[(5~{R})-3-(3,4-difluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]acetamide
SMILES	c1cc(c(cc1C2=NOC(C2)CNC(=O)C)F)F
Canonical_SMILES	CC(=O)NC[C@@H]1ON=C(C1)c1ccc(c(c1)F)F
InChI	1/C12H12F2N2O2/c1-7(17)15-6-9-5-12(16-18-9)8-2-3-10(13)11(14)4-8/h2-4,9H,5-6H2,1H3,(H,15,17)/f/h15H
InChI_3D	1S/C12H12F2N2O2/c1-7(17)15-6-9-5-12(16-18-9)8-2-3-10(13)11(14)4-8/h2-4,9H,5-6H2,1H3,(H,15,17)/t9-/m1/s1
AuxInfo	1/1/N:11,1,2,3,9,12,8,4,10,5,6,7,17,18,14,13,15,16/F:m/rA:30cCCCCCCCCCCCCNNOOFFHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s7;s9;s8;s10;d7;s8s12;d8;s10s13;s5;s6;s1;s2;s3;s9;s9;s10;s11;s11;s11;s12;s12;s14;/rC:2.5831,-.7078,0;3.1735,-1.515,0;1.1797,-1.7281,0;1.5883,-.8097,0;2.7649,-2.4334,0;1.7659,-2.5446,0;1.0015,0,0;-2.6849,3.33,0;;-.3065,.9518,0;-3.1837,2.4633,0;-1.1837,2.4661,0;1.3133,.9518,0;-1.6849,3.3314,0;-3.1861,4.1953,0;.5008,1.5426,0;3.3552,-3.2406,0;1.3594,-3.4583,0;2.7864,-.251,0;3.6707,-1.4619,0;.6823,-1.779,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-3.617,2.7126,0;-2.7503,2.2139,0;-3.433,2.0299,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4355,3.7648,0;
Duplicates	CHEMBL102808
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102808.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102808.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102808.sdf