CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199918_t0 (2542911)

Formula C₁₄H₁₉FN₄

MW 262.33

InChIKey AJGWHQDEHLQXNO-JLGFQASFNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 6

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 2.56

logP 2.96638

PSA 60.21

MR 74.0524

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.49318

PM7_Total_Energy_ev -3185.80941

PM7_Electronic_Energy_ev -19678.29811

PM7_Dipole_Debye 7.42402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.461

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 325.85

PM7_COSMO_Volue_cubic_ang 338.06

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 9.461

PM7_Energy_Gap_ev 9.189

PM7_Global_Hardness_ev 4.5945

PM7_Global_Softness_ev 0.2176515398846447

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -1.148625

PM7_Electrophilicity_ev 2.5773013657634127

OPENEYE_Name 2-cyano-1-[5-(3-fluorophenyl)pentyl]-3-methyl-guanidine

SMILES C(#N)N=C(NC)NCCCCCc1cccc(c1)F

Canonical_SMILES N#C/N=C(/NCCCCCc1cccc(c1)F)NC

InChI 1/C14H19FN4/c1-17-14(19-11-16)18-9-4-2-3-6-12-7-5-8-13(15)10-12/h5,7-8,10H,2-4,6,9H2,1H3,(H2,17,18,19)/f/h17-18H

InChI_3D 1S/C14H19FN4/c1-17-14(19-11-16)18-9-4-2-3-6-12-7-5-8-13(15)10-12/h5,7-8,10H,2-4,6,9H2,1H3,(H2,17,18,19)

AuxInfo 1/1/N:9,12,11,13,2,10,3,4,14,5,1,6,7,8,19,15,17,18,16/F:m/rA:38nCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;;s6;s10;s11;s12;s13;t1;s1w8;s8s9;s8s14;s7;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;/rC:7.7942,-.5125,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.926,-2.0113,0;8.6581,-2.0138,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;4.3287,-1.5075,0;5.194,-2.0088,0;8.661,-.0138,0;6.9275,-1.0113,0;7.7913,-2.5125,0;6.0593,-2.51,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.4087,-1.5804,0;8.9075,-2.4472,0;9.0915,-1.7644,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;5.4446,-1.5761,0;4.9434,-2.4414,0;7.7906,-3.0125,0;6.0586,-3.01,0;

Duplicates CHEMBL5199918_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199918_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199918_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199918_t0.sdf

Formula	C₁₄H₁₉FN₄
MW	262.33
InChIKey	AJGWHQDEHLQXNO-JLGFQASFNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	6
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	2.56
logP	2.96638
PSA	60.21
MR	74.0524
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.49318
PM7_Total_Energy_ev	-3185.80941
PM7_Electronic_Energy_ev	-19678.29811
PM7_Dipole_Debye	7.42402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.461
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	325.85
PM7_COSMO_Volue_cubic_ang	338.06
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	9.461
PM7_Energy_Gap_ev	9.189
PM7_Global_Hardness_ev	4.5945
PM7_Global_Softness_ev	0.2176515398846447
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-1.148625
PM7_Electrophilicity_ev	2.5773013657634127
OPENEYE_Name	2-cyano-1-[5-(3-fluorophenyl)pentyl]-3-methyl-guanidine
SMILES	C(#N)N=C(NC)NCCCCCc1cccc(c1)F
Canonical_SMILES	N#C/N=C(/NCCCCCc1cccc(c1)F)NC
InChI	1/C14H19FN4/c1-17-14(19-11-16)18-9-4-2-3-6-12-7-5-8-13(15)10-12/h5,7-8,10H,2-4,6,9H2,1H3,(H2,17,18,19)/f/h17-18H
InChI_3D	1S/C14H19FN4/c1-17-14(19-11-16)18-9-4-2-3-6-12-7-5-8-13(15)10-12/h5,7-8,10H,2-4,6,9H2,1H3,(H2,17,18,19)
AuxInfo	1/1/N:9,12,11,13,2,10,3,4,14,5,1,6,7,8,19,15,17,18,16/F:m/rA:38nCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;;s6;s10;s11;s12;s13;t1;s1w8;s8s9;s8s14;s7;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;/rC:7.7942,-.5125,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.926,-2.0113,0;8.6581,-2.0138,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;4.3287,-1.5075,0;5.194,-2.0088,0;8.661,-.0138,0;6.9275,-1.0113,0;7.7913,-2.5125,0;6.0593,-2.51,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.4087,-1.5804,0;8.9075,-2.4472,0;9.0915,-1.7644,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;5.4446,-1.5761,0;4.9434,-2.4414,0;7.7906,-3.0125,0;6.0586,-3.01,0;
Duplicates	CHEMBL5199918_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199918_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199918_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199918_t0.sdf