CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107725 (8263)

Formula C₁₃H₁₆F₂N₄

MW 266.3

InChIKey CDXPHKZZTSAFAG-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.31338

PSA 60.21

MR 70.7414

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.64892

PM7_Total_Energy_ev -3487.70322

PM7_Electronic_Energy_ev -21678.63227

PM7_Dipole_Debye 4.17641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 299.58

PM7_COSMO_Volue_cubic_ang 326.52

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 8.713

PM7_Global_Hardness_ev 4.3565

PM7_Global_Softness_ev 0.2295420635831516

PM7_Chemical_Potential_ev -4.9835

PM7_Electronigativity_ev 4.9835

PM7_Back_Donation_Energy_ev -1.089125

PM7_Electrophilicity_ev 2.8503698209571904

OPENEYE_Name 1-cyano-3-(3,5-difluorophenyl)-2-isopentyl-guanidine

SMILES C(#N)NC(=NCCC(C)C)Nc1cc(cc(c1)F)F

Canonical_SMILES N#CN/C(=NCCC(C)C)/Nc1cc(F)cc(c1)F

InChI 1/C13H16F2N4/c1-9(2)3-4-17-13(18-8-16)19-12-6-10(14)5-11(15)7-12/h5-7,9H,3-4H2,1-2H3,(H2,17,18,19)/f/h18-19H

InChI_3D 1S/C13H16F2N4/c1-9(2)3-4-17-13(18-8-16)19-12-6-10(14)5-11(15)7-12/h5-7,9H,3-4H2,1-2H3,(H2,17,18,19)

AuxInfo 1/1/N:9,10,11,12,4,2,3,1,13,6,7,5,8,18,19,14,15,16,17/E:(1,2)(6,7)(10,11)(14,15)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNNFFHHHHHHHHHHHHHHHH/rB:;;;d2s3;s2d4;d3s4;;;;;s11;s9s10s11;t1;w8s12;s1s8;s5s8;s6;s7;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s16;s17;/rC:-3.4634,-1.0063,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7313,-1.0038,0;.1398,-4.501,0;-.8588,-5.5025,0;-.8617,-3.5025,0;-.8631,-2.5025,0;-.8602,-4.5025,0;-4.3301,-.5075,0;-.8646,-1.5025,0;-2.5966,-1.505,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;.139,-4.001,0;.1405,-5.001,0;.6398,-4.5003,0;-.3588,-5.5018,0;-1.3588,-5.5032,0;-.8581,-6.0025,0;-.3617,-3.5018,0;-1.3617,-3.5032,0;-1.3631,-2.5032,0;-.3631,-2.5018,0;-1.3602,-4.5032,0;-2.5959,-2.005,0;-2.1662,.2456,0;

Duplicates CHEMBL107725

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107725.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107725.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107725.sdf

Formula	C₁₃H₁₆F₂N₄
MW	266.3
InChIKey	CDXPHKZZTSAFAG-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.31338
PSA	60.21
MR	70.7414
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.64892
PM7_Total_Energy_ev	-3487.70322
PM7_Electronic_Energy_ev	-21678.63227
PM7_Dipole_Debye	4.17641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	299.58
PM7_COSMO_Volue_cubic_ang	326.52
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	8.713
PM7_Global_Hardness_ev	4.3565
PM7_Global_Softness_ev	0.2295420635831516
PM7_Chemical_Potential_ev	-4.9835
PM7_Electronigativity_ev	4.9835
PM7_Back_Donation_Energy_ev	-1.089125
PM7_Electrophilicity_ev	2.8503698209571904
OPENEYE_Name	1-cyano-3-(3,5-difluorophenyl)-2-isopentyl-guanidine
SMILES	C(#N)NC(=NCCC(C)C)Nc1cc(cc(c1)F)F
Canonical_SMILES	N#CN/C(=NCCC(C)C)/Nc1cc(F)cc(c1)F
InChI	1/C13H16F2N4/c1-9(2)3-4-17-13(18-8-16)19-12-6-10(14)5-11(15)7-12/h5-7,9H,3-4H2,1-2H3,(H2,17,18,19)/f/h18-19H
InChI_3D	1S/C13H16F2N4/c1-9(2)3-4-17-13(18-8-16)19-12-6-10(14)5-11(15)7-12/h5-7,9H,3-4H2,1-2H3,(H2,17,18,19)
AuxInfo	1/1/N:9,10,11,12,4,2,3,1,13,6,7,5,8,18,19,14,15,16,17/E:(1,2)(6,7)(10,11)(14,15)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNNFFHHHHHHHHHHHHHHHH/rB:;;;d2s3;s2d4;d3s4;;;;;s11;s9s10s11;t1;w8s12;s1s8;s5s8;s6;s7;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s16;s17;/rC:-3.4634,-1.0063,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7313,-1.0038,0;.1398,-4.501,0;-.8588,-5.5025,0;-.8617,-3.5025,0;-.8631,-2.5025,0;-.8602,-4.5025,0;-4.3301,-.5075,0;-.8646,-1.5025,0;-2.5966,-1.505,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;.139,-4.001,0;.1405,-5.001,0;.6398,-4.5003,0;-.3588,-5.5018,0;-1.3588,-5.5032,0;-.8581,-6.0025,0;-.3617,-3.5018,0;-1.3617,-3.5032,0;-1.3631,-2.5032,0;-.3631,-2.5018,0;-1.3602,-4.5032,0;-2.5959,-2.005,0;-2.1662,.2456,0;
Duplicates	CHEMBL107725
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107725.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107725.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107725.sdf