CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192809 (2535247)

Formula C₁₂H₁₃F₂N₃

MW 237.25

InChIKey OJUWVNWEQOIPOJ-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 1.7937

PSA 42.15

MR 65.6074

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.10754

PM7_Total_Energy_ev -3137.21249

PM7_Electronic_Energy_ev -17232.81362

PM7_Dipole_Debye 3.13228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -0.404

PM7_COSMO_Area_square_ang 273.61

PM7_COSMO_Volue_cubic_ang 278.26

PM7_Electron_Affinity_ev 0.404

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -4.7035

PM7_Electronigativity_ev 4.7035

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 2.5727308117222933

OPENEYE_Name 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-methyl-pyridin-2-amine

SMILES C(#CCN1CC(C1)(F)F)c2cc(cc(n2)N)C

Canonical_SMILES Cc1cc(N)nc(c1)C#CCN1CC(C1)(F)F

InChI 1/C12H13F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,4,7-8H2,1H3,(H2,15,16)/f/h15H2

InChI_3D 1S/C12H13F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,4,7-8H2,1H3,(H2,15,16)

AuxInfo 1/1/N:11,2,1,12,3,4,8,9,6,5,7,10,16,17,15,13,14/E:(7,8)(13,14)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNFFHHHHHHHHHHHHH/rB:t1;;;s1d3;s3d4;s4;;;s8s9;s6;s2;s5d7;s8s9s12;s7;s10;s10;s3;s4;s8;s8;s9;s9;s11;s11;s11;s12;s12;s15;s15;/rC:-1.735,2.0001,0;-2.6025,2.4976,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;-4.5991,4.4575,0;-5.3026,3.2308,0;-5.5642,4.1959,0;0,-1,0;-3.47,2.995,0;0,2.0104,0;-4.3375,3.4925,0;1.735,2.0001,0;-6.5294,3.9342,0;-5.8259,5.1611,0;-1.3001,.2469,0;1.3001,.2469,0;-4.73,4.9401,0;-4.1166,4.5884,0;-5.1717,2.7482,0;-5.7851,3.1,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-3.7187,2.5613,0;-3.2213,3.4288,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates CHEMBL5192809

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192809.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192809.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192809.sdf

Formula	C₁₂H₁₃F₂N₃
MW	237.25
InChIKey	OJUWVNWEQOIPOJ-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	1.7937
PSA	42.15
MR	65.6074
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.10754
PM7_Total_Energy_ev	-3137.21249
PM7_Electronic_Energy_ev	-17232.81362
PM7_Dipole_Debye	3.13228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-0.404
PM7_COSMO_Area_square_ang	273.61
PM7_COSMO_Volue_cubic_ang	278.26
PM7_Electron_Affinity_ev	0.404
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-4.7035
PM7_Electronigativity_ev	4.7035
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	2.5727308117222933
OPENEYE_Name	6-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-methyl-pyridin-2-amine
SMILES	C(#CCN1CC(C1)(F)F)c2cc(cc(n2)N)C
Canonical_SMILES	Cc1cc(N)nc(c1)C#CCN1CC(C1)(F)F
InChI	1/C12H13F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,4,7-8H2,1H3,(H2,15,16)/f/h15H2
InChI_3D	1S/C12H13F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,4,7-8H2,1H3,(H2,15,16)
AuxInfo	1/1/N:11,2,1,12,3,4,8,9,6,5,7,10,16,17,15,13,14/E:(7,8)(13,14)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNFFHHHHHHHHHHHHH/rB:t1;;;s1d3;s3d4;s4;;;s8s9;s6;s2;s5d7;s8s9s12;s7;s10;s10;s3;s4;s8;s8;s9;s9;s11;s11;s11;s12;s12;s15;s15;/rC:-1.735,2.0001,0;-2.6025,2.4976,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;-4.5991,4.4575,0;-5.3026,3.2308,0;-5.5642,4.1959,0;0,-1,0;-3.47,2.995,0;0,2.0104,0;-4.3375,3.4925,0;1.735,2.0001,0;-6.5294,3.9342,0;-5.8259,5.1611,0;-1.3001,.2469,0;1.3001,.2469,0;-4.73,4.9401,0;-4.1166,4.5884,0;-5.1717,2.7482,0;-5.7851,3.1,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-3.7187,2.5613,0;-3.2213,3.4288,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	CHEMBL5192809
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192809.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192809.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192809.sdf