CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105841_p0 (6086)

Formula C₁₅H₂₂FN₃O

MW 279.36

InChIKey PQKUWYUKVXFZEC-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 2.4731

PSA 36.86

MR 85.4167

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.58637

PM7_Total_Energy_ev -3456.96681

PM7_Electronic_Energy_ev -25320.20935

PM7_Dipole_Debye 4.14017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 301.31

PM7_COSMO_Volue_cubic_ang 362.66

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -4.4845

PM7_Electronigativity_ev 4.4845

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 2.523621564813653

OPENEYE_Name 1-[(3-fluorophenyl)methoxy]-~{N}-pentyl-4,5-dihydroimidazol-2-amine

SMILES c1cc(cc(c1)F)CON2C(=NCC2)NCCCCC

Canonical_SMILES CCCCCNC1=NCCN1OCc1cccc(c1)F

InChI 1/C15H22FN3O/c1-2-3-4-8-17-15-18-9-10-19(15)20-12-13-6-5-7-14(16)11-13/h5-7,11H,2-4,8-10,12H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H22FN3O/c1-2-3-4-8-17-15-18-9-10-19(15)20-12-13-6-5-7-14(16)11-13/h5-7,11H,2-4,8-10,12H2,1H3,(H,17,18)

AuxInfo 1/1/N:10,12,13,14,1,2,3,15,8,9,4,11,5,6,7,20,18,16,17,19/F:m/rA:42nCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;;s5;s10;s12;s13;s14;d7s8;s7s9;s7s15;s11s17;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;/rC:3.9647,3.5454,0;3.0972,3.0478,0;3.9646,4.5506,0;2.2296,4.5504,0;2.2297,3.5452,0;3.0971,5.0582,0;1.3131,.9519,0;;-.3065,.9519,0;5.9758,-2.0909,0;1.3644,3.0439,0;5.2336,-1.4208,0;4.4913,-.7507,0;3.7491,-.0806,0;3.0068,.5895,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.4992,2.5426,0;3.097,6.0582,0;4.3974,3.2948,0;3.0973,2.5478,0;4.3983,4.7993,0;1.7958,4.7991,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;6.3109,-1.7198,0;5.6408,-2.4621,0;6.347,-2.426,0;1.6151,2.6113,0;1.1138,3.4766,0;4.8985,-1.7919,0;5.5686,-1.0497,0;4.8264,-.3796,0;4.1563,-1.1218,0;4.0841,.2905,0;3.414,-.4517,0;3.3419,.9607,0;2.6718,.2184,0;2.3692,1.7486,0;

Duplicates CHEMBL105841_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105841_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105841_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105841_p0.sdf

Formula	C₁₅H₂₂FN₃O
MW	279.36
InChIKey	PQKUWYUKVXFZEC-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	2.4731
PSA	36.86
MR	85.4167
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.58637
PM7_Total_Energy_ev	-3456.96681
PM7_Electronic_Energy_ev	-25320.20935
PM7_Dipole_Debye	4.14017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	301.31
PM7_COSMO_Volue_cubic_ang	362.66
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-4.4845
PM7_Electronigativity_ev	4.4845
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	2.523621564813653
OPENEYE_Name	1-[(3-fluorophenyl)methoxy]-~{N}-pentyl-4,5-dihydroimidazol-2-amine
SMILES	c1cc(cc(c1)F)CON2C(=NCC2)NCCCCC
Canonical_SMILES	CCCCCNC1=NCCN1OCc1cccc(c1)F
InChI	1/C15H22FN3O/c1-2-3-4-8-17-15-18-9-10-19(15)20-12-13-6-5-7-14(16)11-13/h5-7,11H,2-4,8-10,12H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H22FN3O/c1-2-3-4-8-17-15-18-9-10-19(15)20-12-13-6-5-7-14(16)11-13/h5-7,11H,2-4,8-10,12H2,1H3,(H,17,18)
AuxInfo	1/1/N:10,12,13,14,1,2,3,15,8,9,4,11,5,6,7,20,18,16,17,19/F:m/rA:42nCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;;s5;s10;s12;s13;s14;d7s8;s7s9;s7s15;s11s17;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;/rC:3.9647,3.5454,0;3.0972,3.0478,0;3.9646,4.5506,0;2.2296,4.5504,0;2.2297,3.5452,0;3.0971,5.0582,0;1.3131,.9519,0;;-.3065,.9519,0;5.9758,-2.0909,0;1.3644,3.0439,0;5.2336,-1.4208,0;4.4913,-.7507,0;3.7491,-.0806,0;3.0068,.5895,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.4992,2.5426,0;3.097,6.0582,0;4.3974,3.2948,0;3.0973,2.5478,0;4.3983,4.7993,0;1.7958,4.7991,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;6.3109,-1.7198,0;5.6408,-2.4621,0;6.347,-2.426,0;1.6151,2.6113,0;1.1138,3.4766,0;4.8985,-1.7919,0;5.5686,-1.0497,0;4.8264,-.3796,0;4.1563,-1.1218,0;4.0841,.2905,0;3.414,-.4517,0;3.3419,.9607,0;2.6718,.2184,0;2.3692,1.7486,0;
Duplicates	CHEMBL105841_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105841_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105841_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105841_p0.sdf