CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192523_s0_p0 (2534914)

Formula C₁₁H₁₄FN₃O

MW 223.25

InChIKey JGRDPVUWSFRGMI-LOSBXOPWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 2.4626

PSA 78.97

MR 60.1153

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.15251

PM7_Total_Energy_ev -2858.8829

PM7_Electronic_Energy_ev -16446.90948

PM7_Dipole_Debye 4.17019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 257.12

PM7_COSMO_Volue_cubic_ang 269.34

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -4.9545

PM7_Electronigativity_ev 4.9545

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 3.0764594874044366

OPENEYE_Name 1-[4-(4-fluorophenyl)-4-oxo-butyl]guanidine

SMILES c1cc(ccc1C(=O)CCCNC(=N)N)F

Canonical_SMILES O=C(c1ccc(cc1)F)CCCNC(=N)N

InChI 1/C11H14FN3O/c12-9-5-3-8(4-6-9)10(16)2-1-7-15-11(13)14/h3-6H,1-2,7H2,(H4,13,14,15)/f/h13,15H,14H2

InChI_3D 1S/C11H14FN3O/c12-9-5-3-8(4-6-9)10(16)2-1-7-15-11(13)14/h3-6H,1-2,7H2,(H4,13,14,15)

AuxInfo 1/1/N:10,9,1,2,3,4,11,5,6,7,8,16,12,13,14,15/E:(3,4)(5,6)(13,14)/F:m/E:(3,4)(5,6)/rA:30nCCCCCCCCCCCNNNOFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s9;s10;w8;s8;s8s11;d7;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;4.3301,-2.5,0;.866,-1.5,0;1.7321,-2,0;2.5981,-2.5,0;5.1962,-3,0;4.3301,-1.5,0;3.4641,-3,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.9821,-1.567,0;1.4821,-2.433,0;2.8481,-2.067,0;2.3481,-2.933,0;5.1962,-3.5,0;4.7631,-1.25,0;3.8971,-1.25,0;3.4641,-3.5,0;

Duplicates CHEMBL5192523_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192523_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192523_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192523_s0_p0.sdf

Formula	C₁₁H₁₄FN₃O
MW	223.25
InChIKey	JGRDPVUWSFRGMI-LOSBXOPWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	2.4626
PSA	78.97
MR	60.1153
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.15251
PM7_Total_Energy_ev	-2858.8829
PM7_Electronic_Energy_ev	-16446.90948
PM7_Dipole_Debye	4.17019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	257.12
PM7_COSMO_Volue_cubic_ang	269.34
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-4.9545
PM7_Electronigativity_ev	4.9545
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	3.0764594874044366
OPENEYE_Name	1-[4-(4-fluorophenyl)-4-oxo-butyl]guanidine
SMILES	c1cc(ccc1C(=O)CCCNC(=N)N)F
Canonical_SMILES	O=C(c1ccc(cc1)F)CCCNC(=N)N
InChI	1/C11H14FN3O/c12-9-5-3-8(4-6-9)10(16)2-1-7-15-11(13)14/h3-6H,1-2,7H2,(H4,13,14,15)/f/h13,15H,14H2
InChI_3D	1S/C11H14FN3O/c12-9-5-3-8(4-6-9)10(16)2-1-7-15-11(13)14/h3-6H,1-2,7H2,(H4,13,14,15)
AuxInfo	1/1/N:10,9,1,2,3,4,11,5,6,7,8,16,12,13,14,15/E:(3,4)(5,6)(13,14)/F:m/E:(3,4)(5,6)/rA:30nCCCCCCCCCCCNNNOFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s9;s10;w8;s8;s8s11;d7;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;4.3301,-2.5,0;.866,-1.5,0;1.7321,-2,0;2.5981,-2.5,0;5.1962,-3,0;4.3301,-1.5,0;3.4641,-3,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.9821,-1.567,0;1.4821,-2.433,0;2.8481,-2.067,0;2.3481,-2.933,0;5.1962,-3.5,0;4.7631,-1.25,0;3.8971,-1.25,0;3.4641,-3.5,0;
Duplicates	CHEMBL5192523_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192523_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192523_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192523_s0_p0.sdf