CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105947_p0 (6212)

Formula C₁₅H₂₂FN₃O

MW 279.36

InChIKey QRVGHYNQYINQQM-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 -21.08965

PM7_Total_Energy_ev -3456.9855

PM7_Electronic_Energy_ev -25284.84184

PM7_Dipole_Debye 3.1763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -0.406

PM7_COSMO_Area_square_ang 300.19

PM7_COSMO_Volue_cubic_ang 361.45

PM7_Electron_Affinity_ev 0.406

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -4.4455

PM7_Electronigativity_ev 4.4455

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 2.4461530201757644

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

SMILES c1cc(ccc1CON2C(=NCC2)NCCCCC)F

Canonical_SMILES CCCCCNC1=NCCN1OCc1ccc(cc1)F

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

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

AuxInfo 1/1/N:10,12,13,14,1,2,3,4,15,8,9,11,5,6,7,20,18,16,17,19/E:(5,6)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;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:2.2253,4.5453,0;3.0951,3.044,0;3.095,5.0492,0;3.9648,3.548,0;2.2297,3.5452,0;3.9692,4.5531,0;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;4.8345,5.0544,0;1.7915,4.794,0;3.0951,2.544,0;3.0928,5.5492,0;4.3975,3.2974,0;.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 CHEMBL105947_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105947_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105947_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105947_p0.sdf

Formula	C₁₅H₂₂FN₃O
MW	279.36
InChIKey	QRVGHYNQYINQQM-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	-21.08965
PM7_Total_Energy_ev	-3456.9855
PM7_Electronic_Energy_ev	-25284.84184
PM7_Dipole_Debye	3.1763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-0.406
PM7_COSMO_Area_square_ang	300.19
PM7_COSMO_Volue_cubic_ang	361.45
PM7_Electron_Affinity_ev	0.406
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-4.4455
PM7_Electronigativity_ev	4.4455
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	2.4461530201757644
OPENEYE_Name	1-[(4-fluorophenyl)methoxy]-~{N}-pentyl-4,5-dihydroimidazol-2-amine
SMILES	c1cc(ccc1CON2C(=NCC2)NCCCCC)F
Canonical_SMILES	CCCCCNC1=NCCN1OCc1ccc(cc1)F
InChI	1/C15H22FN3O/c1-2-3-4-9-17-15-18-10-11-19(15)20-12-13-5-7-14(16)8-6-13/h5-8H,2-4,9-12H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H22FN3O/c1-2-3-4-9-17-15-18-10-11-19(15)20-12-13-5-7-14(16)8-6-13/h5-8H,2-4,9-12H2,1H3,(H,17,18)
AuxInfo	1/1/N:10,12,13,14,1,2,3,4,15,8,9,11,5,6,7,20,18,16,17,19/E:(5,6)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;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:2.2253,4.5453,0;3.0951,3.044,0;3.095,5.0492,0;3.9648,3.548,0;2.2297,3.5452,0;3.9692,4.5531,0;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;4.8345,5.0544,0;1.7915,4.794,0;3.0951,2.544,0;3.0928,5.5492,0;4.3975,3.2974,0;.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	CHEMBL105947_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105947_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105947_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105947_p0.sdf