CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199745_t0 (2542740)

Formula C₁₂H₁₄F₂N₄S

MW 284.33

InChIKey SDZIDMOMJLUOPK-XQMQJMAZNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.62588

PSA 85.51

MR 71.9874

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.27722

PM7_Total_Energy_ev -3514.64861

PM7_Electronic_Energy_ev -20836.22216

PM7_Dipole_Debye 6.10938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 304.01

PM7_COSMO_Volue_cubic_ang 335.1

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 8.433

PM7_Global_Hardness_ev 4.2165

PM7_Global_Softness_ev 0.23716352424997036

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -1.054125

PM7_Electrophilicity_ev 3.1836763014348395

OPENEYE_Name 2-cyano-1-[2-[(3,5-difluorophenyl)methylsulfanyl]ethyl]-3-methyl-guanidine

SMILES C(#N)N=C(NC)NCCSCc1cc(cc(c1)F)F

Canonical_SMILES CN/C(=NC#N)/NCCSCc1cc(F)cc(c1)F

InChI 1/C12H14F2N4S/c1-16-12(18-8-15)17-2-3-19-7-9-4-10(13)6-11(14)5-9/h4-6H,2-3,7H2,1H3,(H2,16,17,18)/f/h16-17H

InChI_3D 1S/C12H14F2N4S/c1-16-12(18-8-15)17-2-3-19-7-9-4-10(13)6-11(14)5-9/h4-6H,2-3,7H2,1H3,(H2,16,17,18)

AuxInfo 1/1/N:9,11,12,2,3,4,10,1,5,6,7,8,17,18,13,15,16,14,19/E:(4,5)(10,11)(13,14)/F:m/E:m/rA:33nCCCCCCCCCCCCNNNNFFSHHHHHHHHHHHHHH/rB:;;;d2s3;s2d4;d3s4;;;s5;;s11;t1;s1w8;s8s9;s8s11;s6;s7;s10s12;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:-4.3243,-4.5075,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-5.1925,-3.0088,0;-6.0564,-4.51,0;-1.7328,-.0038,0;-4.3287,-1.5075,0;-3.4634,-1.0063,0;-4.3229,-5.5075,0;-4.3258,-3.5075,0;-6.0578,-3.51,0;-5.194,-2.0088,0;1.7328,-.0038,0;0,3.0104,0;-2.5981,-.505,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.5564,-4.5093,0;-6.5564,-4.5108,0;-6.0557,-5.01,0;-1.4822,-.4364,0;-1.9834,.4289,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-6.4912,-3.2607,0;-5.6274,-1.7594,0;

Duplicates CHEMBL5199745_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199745_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199745_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199745_t0.sdf

Formula	C₁₂H₁₄F₂N₄S
MW	284.33
InChIKey	SDZIDMOMJLUOPK-XQMQJMAZNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.62588
PSA	85.51
MR	71.9874
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.27722
PM7_Total_Energy_ev	-3514.64861
PM7_Electronic_Energy_ev	-20836.22216
PM7_Dipole_Debye	6.10938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	304.01
PM7_COSMO_Volue_cubic_ang	335.1
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	8.433
PM7_Global_Hardness_ev	4.2165
PM7_Global_Softness_ev	0.23716352424997036
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-1.054125
PM7_Electrophilicity_ev	3.1836763014348395
OPENEYE_Name	2-cyano-1-[2-[(3,5-difluorophenyl)methylsulfanyl]ethyl]-3-methyl-guanidine
SMILES	C(#N)N=C(NC)NCCSCc1cc(cc(c1)F)F
Canonical_SMILES	CN/C(=NC#N)/NCCSCc1cc(F)cc(c1)F
InChI	1/C12H14F2N4S/c1-16-12(18-8-15)17-2-3-19-7-9-4-10(13)6-11(14)5-9/h4-6H,2-3,7H2,1H3,(H2,16,17,18)/f/h16-17H
InChI_3D	1S/C12H14F2N4S/c1-16-12(18-8-15)17-2-3-19-7-9-4-10(13)6-11(14)5-9/h4-6H,2-3,7H2,1H3,(H2,16,17,18)
AuxInfo	1/1/N:9,11,12,2,3,4,10,1,5,6,7,8,17,18,13,15,16,14,19/E:(4,5)(10,11)(13,14)/F:m/E:m/rA:33nCCCCCCCCCCCCNNNNFFSHHHHHHHHHHHHHH/rB:;;;d2s3;s2d4;d3s4;;;s5;;s11;t1;s1w8;s8s9;s8s11;s6;s7;s10s12;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:-4.3243,-4.5075,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-5.1925,-3.0088,0;-6.0564,-4.51,0;-1.7328,-.0038,0;-4.3287,-1.5075,0;-3.4634,-1.0063,0;-4.3229,-5.5075,0;-4.3258,-3.5075,0;-6.0578,-3.51,0;-5.194,-2.0088,0;1.7328,-.0038,0;0,3.0104,0;-2.5981,-.505,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.5564,-4.5093,0;-6.5564,-4.5108,0;-6.0557,-5.01,0;-1.4822,-.4364,0;-1.9834,.4289,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-6.4912,-3.2607,0;-5.6274,-1.7594,0;
Duplicates	CHEMBL5199745_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199745_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199745_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199745_t0.sdf