CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193517_t1 (2536022)

Formula C₁₂H₁₅FN₄S

MW 266.34

InChIKey DGZPXSYLNKZHSO-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

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 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.48678

PSA 85.51

MR 72.0294

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.33524

PM7_Total_Energy_ev -3062.00215

PM7_Electronic_Energy_ev -18818.03498

PM7_Dipole_Debye 7.87373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 296.91

PM7_COSMO_Volue_cubic_ang 327.32

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.8173107134557287

OPENEYE_Name 1-cyano-3-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-guanidine

SMILES C(#N)NC(=NC)NCCSCc1ccc(cc1)F

Canonical_SMILES N#CN/C(=N/C)/NCCSCc1ccc(cc1)F

InChI 1/C12H15FN4S/c1-15-12(17-9-14)16-6-7-18-8-10-2-4-11(13)5-3-10/h2-5H,6-8H2,1H3,(H2,15,16,17)/f/h16-17H

InChI_3D 1S/C12H15FN4S/c1-15-12(17-9-14)16-6-7-18-8-10-2-4-11(13)5-3-10/h2-5H,6-8H2,1H3,(H2,15,16,17)

AuxInfo 1/1/N:9,2,3,4,5,11,12,10,1,6,7,8,17,13,15,16,14,18/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;;s6;;s11;t1;s1s8;w8s9;s8s11;s7;s10s12;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;s16;/rC:1.7321,-7,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-5.5,0;2.5981,-5.5,0;0,-1,0;0,-4,0;0,-3,0;2.5981,-7.5,0;.866,-6.5,0;1.7321,-5,0;0,-5,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3481,-5.933,0;2.8481,-5.067,0;3.0311,-5.75,0;.5,-1,0;-.5,-1,0;.5,-4,0;-.5,-4,0;-.5,-3,0;.5,-3,0;.433,-6.75,0;-.433,-5.25,0;

Duplicates CHEMBL5193517_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193517_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193517_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193517_t1.sdf

Formula	C₁₂H₁₅FN₄S
MW	266.34
InChIKey	DGZPXSYLNKZHSO-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
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	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.48678
PSA	85.51
MR	72.0294
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.33524
PM7_Total_Energy_ev	-3062.00215
PM7_Electronic_Energy_ev	-18818.03498
PM7_Dipole_Debye	7.87373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	296.91
PM7_COSMO_Volue_cubic_ang	327.32
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.8173107134557287
OPENEYE_Name	1-cyano-3-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-guanidine
SMILES	C(#N)NC(=NC)NCCSCc1ccc(cc1)F
Canonical_SMILES	N#CN/C(=N/C)/NCCSCc1ccc(cc1)F
InChI	1/C12H15FN4S/c1-15-12(17-9-14)16-6-7-18-8-10-2-4-11(13)5-3-10/h2-5H,6-8H2,1H3,(H2,15,16,17)/f/h16-17H
InChI_3D	1S/C12H15FN4S/c1-15-12(17-9-14)16-6-7-18-8-10-2-4-11(13)5-3-10/h2-5H,6-8H2,1H3,(H2,15,16,17)
AuxInfo	1/1/N:9,2,3,4,5,11,12,10,1,6,7,8,17,13,15,16,14,18/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;;s6;;s11;t1;s1s8;w8s9;s8s11;s7;s10s12;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;s16;/rC:1.7321,-7,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-5.5,0;2.5981,-5.5,0;0,-1,0;0,-4,0;0,-3,0;2.5981,-7.5,0;.866,-6.5,0;1.7321,-5,0;0,-5,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3481,-5.933,0;2.8481,-5.067,0;3.0311,-5.75,0;.5,-1,0;-.5,-1,0;.5,-4,0;-.5,-4,0;-.5,-3,0;.5,-3,0;.433,-6.75,0;-.433,-5.25,0;
Duplicates	CHEMBL5193517_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193517_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193517_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193517_t1.sdf