CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188602_p0 (2530588)

Formula C₂₀H₂₂FN₃O

MW 339.41

InChIKey RUPTUEPITWFDIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.5925

PSA 29.77

MR 99.227

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.64154

PM7_Total_Energy_ev -4071.43129

PM7_Electronic_Energy_ev -30769.64559

PM7_Dipole_Debye 4.02733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 374.85

PM7_COSMO_Volue_cubic_ang 414.04

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 2.6610785643808583

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

SMILES c1cc(cc(c1)F)COC2CCCN(C2)Cc3cn4c(n3)cccc4

Canonical_SMILES Fc1cccc(c1)CO[C@H]1CCCN(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

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/t19-/m0/s1

AuxInfo 1/0/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/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.0349,6.392,0;5.2119,5.4078,0;5.8045,7.0386,0;6.9205,5.7101,0;2.6938,1.3168,0;6.1508,5.0635,0;6.7513,6.7009,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;6.7987,-.3651,0;7.2962,.5024,0;5.7936,-.3652,0;5.7934,1.3698,0;6.7986,1.3699,0;6.3236,4.0786,0;4.2858,.5023,0;2.6938,-.3126,0;1.736,1.0058,0;5.2858,.5023,0;6.4963,3.0936,0;7.517,7.3441,0;4.5647,6.5621,0;4.8291,5.0862,0;5.716,7.5307,0;7.3899,5.5379,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;7.2689,-.5352,0;6.7124,-.8576,0;7.6795,.8235,0;7.6796,.1814,0;5.8814,-.8574,0;5.3244,-.538,0;5.3243,1.5427,0;5.8812,1.8621,0;7.2688,1.54,0;6.8161,4.1649,0;5.8311,3.9922,0;4.2858,1.0023,0;4.2858,.0023,0;

Duplicates CHEMBL5188602_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188602_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188602_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188602_p0.sdf

Formula	C₂₀H₂₂FN₃O
MW	339.41
InChIKey	RUPTUEPITWFDIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.5925
PSA	29.77
MR	99.227
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.64154
PM7_Total_Energy_ev	-4071.43129
PM7_Electronic_Energy_ev	-30769.64559
PM7_Dipole_Debye	4.02733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	374.85
PM7_COSMO_Volue_cubic_ang	414.04
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	2.6610785643808583
OPENEYE_Name	2-[[(1~{S},3~{S})-3-[(3-fluorophenyl)methoxy]-1-piperidyl]methyl]imidazo[1,2-a]pyridine
SMILES	c1cc(cc(c1)F)COC2CCCN(C2)Cc3cn4c(n3)cccc4
Canonical_SMILES	Fc1cccc(c1)CO[C@H]1CCCN(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
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/t19-/m0/s1
AuxInfo	1/0/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/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.0349,6.392,0;5.2119,5.4078,0;5.8045,7.0386,0;6.9205,5.7101,0;2.6938,1.3168,0;6.1508,5.0635,0;6.7513,6.7009,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;6.7987,-.3651,0;7.2962,.5024,0;5.7936,-.3652,0;5.7934,1.3698,0;6.7986,1.3699,0;6.3236,4.0786,0;4.2858,.5023,0;2.6938,-.3126,0;1.736,1.0058,0;5.2858,.5023,0;6.4963,3.0936,0;7.517,7.3441,0;4.5647,6.5621,0;4.8291,5.0862,0;5.716,7.5307,0;7.3899,5.5379,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;7.2689,-.5352,0;6.7124,-.8576,0;7.6795,.8235,0;7.6796,.1814,0;5.8814,-.8574,0;5.3244,-.538,0;5.3243,1.5427,0;5.8812,1.8621,0;7.2688,1.54,0;6.8161,4.1649,0;5.8311,3.9922,0;4.2858,1.0023,0;4.2858,.0023,0;
Duplicates	CHEMBL5188602_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188602_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188602_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188602_p0.sdf