CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188800_p7 (2530796)

Formula C₁₄H₁₈F₂N₃

MW 266.32

InChIKey SHKLMOHQZBDLIM-SKJXXDLBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 2.7881

PSA 43.35

MR 76.1841

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.08875

PM7_Total_Energy_ev -3445.32503

PM7_Electronic_Energy_ev -21691.0445

PM7_Dipole_Debye 5.06958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.609

PM7_LUMO_Energy_ev -4.112

PM7_COSMO_Area_square_ang 299.06

PM7_COSMO_Volue_cubic_ang 322.64

PM7_Electron_Affinity_ev 4.112

PM7_Ionization_Energy_ev 11.609

PM7_Energy_Gap_ev 7.497

PM7_Global_Hardness_ev 3.7485

PM7_Global_Softness_ev 0.2667733760170735

PM7_Chemical_Potential_ev -7.8605

PM7_Electronigativity_ev 7.8605

PM7_Back_Donation_Energy_ev -0.937125

PM7_Electrophilicity_ev 8.241624683206616

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

SMILES C(#CC[NH+]1CCC(CC1)(F)F)c2cc(cc(n2)N)C

Canonical_SMILES Cc1cc(N)nc(c1)C#CC[NH+]1CCC(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)/p+1/fC14H18F2N3/h19H,17H2/q+1

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)/p+1

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:37nCCCCCCCCCCCCCCNN+NFFHHHHHHHHHHHHHHHHHH/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;s16;/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;-4.6921,5.5842,0;-6.3218,4.9892,0;-4.3473,4.64,0;-5.9771,4.045,0;-5.6776,5.754,0;0,-1,0;-3.47,2.995,0;0,2.0104,0;-4.9881,3.8656,0;1.735,2.0001,0;-6.5436,6.254,0;-5.3374,6.6944,0;-1.3001,.2469,0;1.3001,.2469,0;-4.6935,6.0842,0;-4.1998,5.672,0;-6.7548,4.7392,0;-6.6429,5.3725,0;-3.9151,4.8912,0;-4.0241,4.2585,0;-5.9786,3.545,0;-6.4696,3.9586,0;.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;-5.1596,3.3959,0;

Duplicates CHEMBL5188800_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188800_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188800_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188800_p7.sdf

Formula	C₁₄H₁₈F₂N₃
MW	266.32
InChIKey	SHKLMOHQZBDLIM-SKJXXDLBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	2.7881
PSA	43.35
MR	76.1841
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.08875
PM7_Total_Energy_ev	-3445.32503
PM7_Electronic_Energy_ev	-21691.0445
PM7_Dipole_Debye	5.06958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.609
PM7_LUMO_Energy_ev	-4.112
PM7_COSMO_Area_square_ang	299.06
PM7_COSMO_Volue_cubic_ang	322.64
PM7_Electron_Affinity_ev	4.112
PM7_Ionization_Energy_ev	11.609
PM7_Energy_Gap_ev	7.497
PM7_Global_Hardness_ev	3.7485
PM7_Global_Softness_ev	0.2667733760170735
PM7_Chemical_Potential_ev	-7.8605
PM7_Electronigativity_ev	7.8605
PM7_Back_Donation_Energy_ev	-0.937125
PM7_Electrophilicity_ev	8.241624683206616
OPENEYE_Name	6-[3-(4,4-difluoropiperidin-1-ium-1-yl)prop-1-ynyl]-4-methyl-pyridin-2-amine
SMILES	C(#CC[NH+]1CCC(CC1)(F)F)c2cc(cc(n2)N)C
Canonical_SMILES	Cc1cc(N)nc(c1)C#CC[NH+]1CCC(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)/p+1/fC14H18F2N3/h19H,17H2/q+1
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)/p+1
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:37nCCCCCCCCCCCCCCNN+NFFHHHHHHHHHHHHHHHHHH/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;s16;/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;-4.6921,5.5842,0;-6.3218,4.9892,0;-4.3473,4.64,0;-5.9771,4.045,0;-5.6776,5.754,0;0,-1,0;-3.47,2.995,0;0,2.0104,0;-4.9881,3.8656,0;1.735,2.0001,0;-6.5436,6.254,0;-5.3374,6.6944,0;-1.3001,.2469,0;1.3001,.2469,0;-4.6935,6.0842,0;-4.1998,5.672,0;-6.7548,4.7392,0;-6.6429,5.3725,0;-3.9151,4.8912,0;-4.0241,4.2585,0;-5.9786,3.545,0;-6.4696,3.9586,0;.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;-5.1596,3.3959,0;
Duplicates	CHEMBL5188800_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188800_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188800_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188800_p7.sdf