CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105841_p7 (6087)

Formula C₁₅H₂₃FN₃O

MW 280.37

InChIKey PQKUWYUKVXFZEC-VPCLKYHJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 2.6873

PSA 48.35

MR 86.3794

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.50068

PM7_Total_Energy_ev -3464.64008

PM7_Electronic_Energy_ev -25711.14026

PM7_Dipole_Debye 8.46215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.847

PM7_LUMO_Energy_ev -4.531

PM7_COSMO_Area_square_ang 303.74

PM7_COSMO_Volue_cubic_ang 365.83

PM7_Electron_Affinity_ev 4.531

PM7_Ionization_Energy_ev 12.847

PM7_Energy_Gap_ev 8.316

PM7_Global_Hardness_ev 4.158

PM7_Global_Softness_ev 0.2405002405002405

PM7_Chemical_Potential_ev -8.689

PM7_Electronigativity_ev 8.689

PM7_Back_Donation_Energy_ev -1.0395

PM7_Electrophilicity_ev 9.078730278980279

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

SMILES c1cc(cc(c1)F)CON2C(=[NH+]CC2)NCCCCC

Canonical_SMILES CCCCCNC1=[NH]CCN1OCc1cccc(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)/p+1/fC15H23FN3O/h17-18H/q+1

InChI_3D 1S/C15H23FN3O/c1-2-3-4-8-17-15-18-9-10-19(15)20-12-13-6-5-7-14(16)11-13/h5-7,11,17-18H,2-4,8-10,12H2,1H3

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:43nCCCCCCCCCCCCCCCN+NNOFHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;1.2948,-.4048,0;

Duplicates CHEMBL105841_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105841_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105841_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105841_p7.sdf

Formula	C₁₅H₂₃FN₃O
MW	280.37
InChIKey	PQKUWYUKVXFZEC-VPCLKYHJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	2.6873
PSA	48.35
MR	86.3794
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.50068
PM7_Total_Energy_ev	-3464.64008
PM7_Electronic_Energy_ev	-25711.14026
PM7_Dipole_Debye	8.46215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.847
PM7_LUMO_Energy_ev	-4.531
PM7_COSMO_Area_square_ang	303.74
PM7_COSMO_Volue_cubic_ang	365.83
PM7_Electron_Affinity_ev	4.531
PM7_Ionization_Energy_ev	12.847
PM7_Energy_Gap_ev	8.316
PM7_Global_Hardness_ev	4.158
PM7_Global_Softness_ev	0.2405002405002405
PM7_Chemical_Potential_ev	-8.689
PM7_Electronigativity_ev	8.689
PM7_Back_Donation_Energy_ev	-1.0395
PM7_Electrophilicity_ev	9.078730278980279
OPENEYE_Name	1-[(3-fluorophenyl)methoxy]-~{N}-pentyl-4,5-dihydroimidazol-3-ium-2-amine
SMILES	c1cc(cc(c1)F)CON2C(=[NH+]CC2)NCCCCC
Canonical_SMILES	CCCCCNC1=[NH]CCN1OCc1cccc(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)/p+1/fC15H23FN3O/h17-18H/q+1
InChI_3D	1S/C15H23FN3O/c1-2-3-4-8-17-15-18-9-10-19(15)20-12-13-6-5-7-14(16)11-13/h5-7,11,17-18H,2-4,8-10,12H2,1H3
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:43nCCCCCCCCCCCCCCCN+NNOFHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;1.2948,-.4048,0;
Duplicates	CHEMBL105841_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105841_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105841_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105841_p7.sdf