CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188602_p7 (2530589)

Formula C₂₀H₂₃FN₃O

MW 340.42

InChIKey RUPTUEPITWFDIS-NBBMATDFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.8067

PSA 30.97

MR 100.19

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.69659

PM7_Total_Energy_ev -4079.15612

PM7_Electronic_Energy_ev -31283.23276

PM7_Dipole_Debye 12.45238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.787

PM7_LUMO_Energy_ev -3.638

PM7_COSMO_Area_square_ang 374.01

PM7_COSMO_Volue_cubic_ang 414.94

PM7_Electron_Affinity_ev 3.638

PM7_Ionization_Energy_ev 11.787

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -7.7125

PM7_Electronigativity_ev 7.7125

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 7.299381059025647

OPENEYE_Name 2-[[(1~{S},3~{S})-3-[(3-fluorophenyl)methoxy]piperidin-1-ium-1-yl]methyl]imidazo[1,2-a]pyridine

SMILES c1cc(cc(c1)F)COC2CCC[NH+](C2)Cc3cn4c(n3)cccc4

Canonical_SMILES Fc1cccc(c1)CO[C@H]1CCC[N@H+](C1)Cc1nc2n(c1)cccc2

InChI 1/C20H22FN3O/c21-17-6-3-5-16(11-17)15-25-19-7-4-9-23(14-19)12-18-13-24-10-2-1-8-20(24)22-18/h1-3,5-6,8,10-11,13,19H,4,7,9,12,14-15H2/p+1/fC20H23FN3O/h23H/q+1

InChI_3D 1S/C20H22FN3O/c21-17-6-3-5-16(11-17)15-25-19-7-4-9-23(14-19)12-18-13-24-10-2-1-8-20(24)22-18/h1-3,5-6,8,10-11,13,19H,4,7,9,12,14-15H2/p+1/t19-/m0/s1

AuxInfo 1/1/N:11,12,1,14,2,3,15,10,16,13,4,20,5,17,19,6,7,8,18,9,25,21,23,22,24/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;s9;d10;s11;d12;;s14;s14;;s15s17;s6;s8;s8d9;s5s9s13;s16s17s20;s18s19;s7;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s23;/rC:9.6386,5.1683,0;9.1398,4.3016,0;10.6438,5.1669,0;10.6413,3.4319,0;2.6938,1.3168,0;9.6361,3.4333,0;11.1502,4.2987,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;6.634,-1.1358,0;7.5734,-.7928,0;5.8652,-.4882,0;6.983,.8388,0;7.7518,.1912,0;9.1336,2.5688,0;4.2858,.5023,0;2.6938,-.3126,0;1.736,1.0058,0;6.0358,.5024,0;8.6311,1.7042,0;12.1502,4.2973,0;9.3886,5.6013,0;8.6398,4.3023,0;10.8931,5.6003,0;10.8894,2.9978,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;6.884,-1.5688,0;6.2507,-1.4568,0;8.0734,-.7943,0;7.6597,-1.2853,0;5.6152,-.9212,0;5.395,-.3181,0;6.7355,1.2732,0;7.3672,1.1587,0;8.221,.0183,0;9.5659,2.3175,0;8.7013,2.82,0;4.2858,1.0023,0;4.2858,.0023,0;5.9509,.9951,0;

Duplicates CHEMBL5188602_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188602_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188602_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188602_p7.sdf

Formula	C₂₀H₂₃FN₃O
MW	340.42
InChIKey	RUPTUEPITWFDIS-NBBMATDFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.8067
PSA	30.97
MR	100.19
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.69659
PM7_Total_Energy_ev	-4079.15612
PM7_Electronic_Energy_ev	-31283.23276
PM7_Dipole_Debye	12.45238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.787
PM7_LUMO_Energy_ev	-3.638
PM7_COSMO_Area_square_ang	374.01
PM7_COSMO_Volue_cubic_ang	414.94
PM7_Electron_Affinity_ev	3.638
PM7_Ionization_Energy_ev	11.787
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-7.7125
PM7_Electronigativity_ev	7.7125
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	7.299381059025647
OPENEYE_Name	2-[[(1~{S},3~{S})-3-[(3-fluorophenyl)methoxy]piperidin-1-ium-1-yl]methyl]imidazo[1,2-a]pyridine
SMILES	c1cc(cc(c1)F)COC2CCC[NH+](C2)Cc3cn4c(n3)cccc4
Canonical_SMILES	Fc1cccc(c1)CO[C@H]1CCC[N@H+](C1)Cc1nc2n(c1)cccc2
InChI	1/C20H22FN3O/c21-17-6-3-5-16(11-17)15-25-19-7-4-9-23(14-19)12-18-13-24-10-2-1-8-20(24)22-18/h1-3,5-6,8,10-11,13,19H,4,7,9,12,14-15H2/p+1/fC20H23FN3O/h23H/q+1
InChI_3D	1S/C20H22FN3O/c21-17-6-3-5-16(11-17)15-25-19-7-4-9-23(14-19)12-18-13-24-10-2-1-8-20(24)22-18/h1-3,5-6,8,10-11,13,19H,4,7,9,12,14-15H2/p+1/t19-/m0/s1
AuxInfo	1/1/N:11,12,1,14,2,3,15,10,16,13,4,20,5,17,19,6,7,8,18,9,25,21,23,22,24/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;s9;d10;s11;d12;;s14;s14;;s15s17;s6;s8;s8d9;s5s9s13;s16s17s20;s18s19;s7;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s23;/rC:9.6386,5.1683,0;9.1398,4.3016,0;10.6438,5.1669,0;10.6413,3.4319,0;2.6938,1.3168,0;9.6361,3.4333,0;11.1502,4.2987,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;6.634,-1.1358,0;7.5734,-.7928,0;5.8652,-.4882,0;6.983,.8388,0;7.7518,.1912,0;9.1336,2.5688,0;4.2858,.5023,0;2.6938,-.3126,0;1.736,1.0058,0;6.0358,.5024,0;8.6311,1.7042,0;12.1502,4.2973,0;9.3886,5.6013,0;8.6398,4.3023,0;10.8931,5.6003,0;10.8894,2.9978,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;6.884,-1.5688,0;6.2507,-1.4568,0;8.0734,-.7943,0;7.6597,-1.2853,0;5.6152,-.9212,0;5.395,-.3181,0;6.7355,1.2732,0;7.3672,1.1587,0;8.221,.0183,0;9.5659,2.3175,0;8.7013,2.82,0;4.2858,1.0023,0;4.2858,.0023,0;5.9509,.9951,0;
Duplicates	CHEMBL5188602_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188602_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188602_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188602_p7.sdf