CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185710_t0 (2527506)

Formula C₁₃H₁₅F₃N₄S

MW 316.35

InChIKey WCKMXKMMEDJSGC-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 36

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 2.24

logP 3.36648

PSA 85.51

MR 77.0734

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.01897

PM7_Total_Energy_ev -4117.35969

PM7_Electronic_Energy_ev -25401.64967

PM7_Dipole_Debye 8.18035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 329.19

PM7_COSMO_Volue_cubic_ang 368.52

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 3.200374567886518

OPENEYE_Name 2-cyano-1-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]guanidine

SMILES C(#N)N=C(NC)NCCSCc1cccc(c1)C(F)(F)F

Canonical_SMILES N#C/N=C(/NCCSCc1cccc(c1)C(F)(F)F)NC

InChI 1/C13H15F3N4S/c1-18-12(20-9-17)19-5-6-21-8-10-3-2-4-11(7-10)13(14,15)16/h2-4,7H,5-6,8H2,1H3,(H2,18,19,20)/f/h18-19H

InChI_3D 1S/C13H15F3N4S/c1-18-12(20-9-17)19-5-6-21-8-10-3-2-4-11(7-10)13(14,15)16/h2-4,7H,5-6,8H2,1H3,(H2,18,19,20)

AuxInfo 1/1/N:9,2,3,4,11,12,5,10,1,6,7,8,13,18,19,20,14,16,17,15,21/E:(14,15,16)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNNNFFFSHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;;s6;;s11;s7;t1;s1w8;s8s9;s8s11;s13;s13;s13;s10s12;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;/rC:4.3243,-4.5075,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.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;0,3.0104,0;4.3229,-5.5075,0;4.3258,-3.5075,0;6.0578,-3.51,0;5.194,-2.0088,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;2.5981,-.505,0;-1.3001,.2469,0;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 CHEMBL5185710_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185710_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185710_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185710_t0.sdf

Formula	C₁₃H₁₅F₃N₄S
MW	316.35
InChIKey	WCKMXKMMEDJSGC-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	36
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	2.24
logP	3.36648
PSA	85.51
MR	77.0734
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.01897
PM7_Total_Energy_ev	-4117.35969
PM7_Electronic_Energy_ev	-25401.64967
PM7_Dipole_Debye	8.18035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	329.19
PM7_COSMO_Volue_cubic_ang	368.52
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	3.200374567886518
OPENEYE_Name	2-cyano-1-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]guanidine
SMILES	C(#N)N=C(NC)NCCSCc1cccc(c1)C(F)(F)F
Canonical_SMILES	N#C/N=C(/NCCSCc1cccc(c1)C(F)(F)F)NC
InChI	1/C13H15F3N4S/c1-18-12(20-9-17)19-5-6-21-8-10-3-2-4-11(7-10)13(14,15)16/h2-4,7H,5-6,8H2,1H3,(H2,18,19,20)/f/h18-19H
InChI_3D	1S/C13H15F3N4S/c1-18-12(20-9-17)19-5-6-21-8-10-3-2-4-11(7-10)13(14,15)16/h2-4,7H,5-6,8H2,1H3,(H2,18,19,20)
AuxInfo	1/1/N:9,2,3,4,11,12,5,10,1,6,7,8,13,18,19,20,14,16,17,15,21/E:(14,15,16)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNNNFFFSHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;;s6;;s11;s7;t1;s1w8;s8s9;s8s11;s13;s13;s13;s10s12;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;/rC:4.3243,-4.5075,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.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;0,3.0104,0;4.3229,-5.5075,0;4.3258,-3.5075,0;6.0578,-3.51,0;5.194,-2.0088,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;2.5981,-.505,0;-1.3001,.2469,0;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	CHEMBL5185710_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185710_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185710_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185710_t0.sdf