CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188800_p0 (2530795)

Formula C₁₄H₁₇F₂N₃

MW 265.31

InChIKey SHKLMOHQZBDLIM-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

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 2.74

logP 2.5739

PSA 42.15

MR 75.2214

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.58933

PM7_Total_Energy_ev -3438.17882

PM7_Electronic_Energy_ev -21046.31062

PM7_Dipole_Debye 4.21213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -0.364

PM7_COSMO_Area_square_ang 300.69

PM7_COSMO_Volue_cubic_ang 316.11

PM7_Electron_Affinity_ev 0.364

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 8.616

PM7_Global_Hardness_ev 4.308

PM7_Global_Softness_ev 0.23212627669452182

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -1.077

PM7_Electrophilicity_ev 2.5333779015784588

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

SMILES C(#CCN1CCC(CC1)(F)F)c2cc(cc(n2)N)C

Canonical_SMILES Cc1cc(N)nc(c1)C#CCN1CCC(CC1)(F)F

InChI 1/C14H17F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,4-8H2,1H3,(H2,17,18)/f/h17H2

InChI_3D 1S/C14H17F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,4-8H2,1H3,(H2,17,18)

AuxInfo 1/1/N:13,2,1,8,9,14,10,11,3,4,6,5,7,12,18,19,17,15,16/E:(4,5)(7,8)(15,16)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNNNFFHHHHHHHHHHHHHHHHH/rB:t1;;;s1d3;s3d4;s4;;;s8;s9;s8s9;s6;s2;s5d7;s10s11s14;s7;s12;s12;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s17;s17;/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;-5.2184,4.9976,0;-6.0815,3.4925,0;-4.3464,4.4976,0;-5.2094,2.9925,0;-6.0815,4.4925,0;0,-1,0;-3.47,2.995,0;0,2.0104,0;-4.3375,3.4925,0;1.735,2.0001,0;-7.066,4.3169,0;-6.4272,5.4309,0;-1.3001,.2469,0;1.3001,.2469,0;-5.5417,5.3791,0;-4.8985,5.3819,0;-6.2515,3.0223,0;-6.5739,3.5788,0;-4.1777,4.9683,0;-3.8534,4.4141,0;-4.8884,2.6091,0;-5.5305,2.6091,0;.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 CHEMBL5188800_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188800_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188800_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188800_p0.sdf

Formula	C₁₄H₁₇F₂N₃
MW	265.31
InChIKey	SHKLMOHQZBDLIM-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
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	2.74
logP	2.5739
PSA	42.15
MR	75.2214
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.58933
PM7_Total_Energy_ev	-3438.17882
PM7_Electronic_Energy_ev	-21046.31062
PM7_Dipole_Debye	4.21213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-0.364
PM7_COSMO_Area_square_ang	300.69
PM7_COSMO_Volue_cubic_ang	316.11
PM7_Electron_Affinity_ev	0.364
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	8.616
PM7_Global_Hardness_ev	4.308
PM7_Global_Softness_ev	0.23212627669452182
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-1.077
PM7_Electrophilicity_ev	2.5333779015784588
OPENEYE_Name	6-[3-(4,4-difluoro-1-piperidyl)prop-1-ynyl]-4-methyl-pyridin-2-amine
SMILES	C(#CCN1CCC(CC1)(F)F)c2cc(cc(n2)N)C
Canonical_SMILES	Cc1cc(N)nc(c1)C#CCN1CCC(CC1)(F)F
InChI	1/C14H17F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,4-8H2,1H3,(H2,17,18)/f/h17H2
InChI_3D	1S/C14H17F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,4-8H2,1H3,(H2,17,18)
AuxInfo	1/1/N:13,2,1,8,9,14,10,11,3,4,6,5,7,12,18,19,17,15,16/E:(4,5)(7,8)(15,16)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNNNFFHHHHHHHHHHHHHHHHH/rB:t1;;;s1d3;s3d4;s4;;;s8;s9;s8s9;s6;s2;s5d7;s10s11s14;s7;s12;s12;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s17;s17;/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;-5.2184,4.9976,0;-6.0815,3.4925,0;-4.3464,4.4976,0;-5.2094,2.9925,0;-6.0815,4.4925,0;0,-1,0;-3.47,2.995,0;0,2.0104,0;-4.3375,3.4925,0;1.735,2.0001,0;-7.066,4.3169,0;-6.4272,5.4309,0;-1.3001,.2469,0;1.3001,.2469,0;-5.5417,5.3791,0;-4.8985,5.3819,0;-6.2515,3.0223,0;-6.5739,3.5788,0;-4.1777,4.9683,0;-3.8534,4.4141,0;-4.8884,2.6091,0;-5.5305,2.6091,0;.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	CHEMBL5188800_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188800_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188800_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188800_p0.sdf