CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198578_p7 (2541505)

Formula C₁₉H₂₅FN₃O₂

MW 346.43

InChIKey JJNHJOVVASIHIL-ZHFSFCRCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 2.9545

PSA 78.86

MR 98.4358

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.53605

PM7_Total_Energy_ev -4279.51244

PM7_Electronic_Energy_ev -31940.67292

PM7_Dipole_Debye 22.81634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.218

PM7_LUMO_Energy_ev -3.61

PM7_COSMO_Area_square_ang 384.87

PM7_COSMO_Volue_cubic_ang 426.41

PM7_Electron_Affinity_ev 3.61

PM7_Ionization_Energy_ev 11.218

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -7.414

PM7_Electronigativity_ev 7.414

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 7.224946898002103

OPENEYE_Name [(1~{S})-1-[[4-(2-acetamido-4-pyridyl)-2-fluoro-phenoxy]methyl]-3-methyl-butyl]ammonium

SMILES c1cc(c(cc1c2ccnc(c2)NC(=O)C)F)OCC(CC(C)C)[NH3+]

Canonical_SMILES CC(C[C@@H](COc1ccc(cc1F)c1ccnc(c1)NC(=O)C)[NH3+])C

InChI 1/C19H24FN3O2/c1-12(2)8-16(21)11-25-18-5-4-14(9-17(18)20)15-6-7-22-19(10-15)23-13(3)24/h4-7,9-10,12,16H,8,11,21H2,1-3H3,(H,22,23,24)/p+1/fC19H25FN3O2/h21,23H/q+1

InChI_3D 1S/C19H24FN3O2/c1-12(2)8-16(21)11-25-18-5-4-14(9-17(18)20)15-6-7-22-19(10-15)23-13(3)24/h4-7,9-10,12,16H,8,11,21H2,1-3H3,(H,22,23,24)/p+1/t16-/m0/s1

AuxInfo 1/1/N:14,15,13,1,2,3,6,16,4,5,17,18,12,7,8,19,10,9,11,25,21,20,22,23,24/E:(1,2)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5s7;s2;s4d9;s5;;s12;;;;;s14s15s16;s16s17;s6d11;s19;s11s12;d12;s9s17;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s22;s21;/rC:.8653,-1.5013,0;.8697,-2.5013,0;-.8675,.4975,0;-.8698,-1.5039,0;.8675,.4975,0;-.8675,1.5027,0;0,-1,0;;-.0001,-3.0052,0;-.8743,-2.509,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;-2.9472,-6.8842,0;-4.3148,-6.5242,0;-2.5872,-5.5166,0;-.8595,-4.509,0;-3.451,-6.0204,0;-1.7233,-5.0128,0;0,2.0104,0;-1.2195,-5.8766,0;1.735,2.0001,0;.8734,3.5027,0;.0043,-4.0051,0;-1.7396,-3.0103,0;1.298,-1.2506,0;1.3034,-2.75,0;-1.3001,.2469,0;-1.3024,-1.2532,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-2.5153,-6.6323,0;-3.3791,-7.1361,0;-2.6953,-7.3161,0;-4.0629,-6.9561,0;-4.5667,-6.0923,0;-4.7467,-6.7761,0;-2.8391,-5.0847,0;-2.3353,-5.9485,0;-.6076,-4.9409,0;-1.1114,-4.077,0;-3.7029,-5.5885,0;-1.9753,-4.5809,0;-1.6515,-6.1285,0;-.7876,-5.6247,0;2.1673,1.7489,0;-.9676,-6.3085,0;

Duplicates CHEMBL5198578_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198578_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198578_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198578_p7.sdf

Formula	C₁₉H₂₅FN₃O₂
MW	346.43
InChIKey	JJNHJOVVASIHIL-ZHFSFCRCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	2.9545
PSA	78.86
MR	98.4358
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.53605
PM7_Total_Energy_ev	-4279.51244
PM7_Electronic_Energy_ev	-31940.67292
PM7_Dipole_Debye	22.81634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.218
PM7_LUMO_Energy_ev	-3.61
PM7_COSMO_Area_square_ang	384.87
PM7_COSMO_Volue_cubic_ang	426.41
PM7_Electron_Affinity_ev	3.61
PM7_Ionization_Energy_ev	11.218
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-7.414
PM7_Electronigativity_ev	7.414
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	7.224946898002103
OPENEYE_Name	[(1~{S})-1-[[4-(2-acetamido-4-pyridyl)-2-fluoro-phenoxy]methyl]-3-methyl-butyl]ammonium
SMILES	c1cc(c(cc1c2ccnc(c2)NC(=O)C)F)OCC(CC(C)C)[NH3+]
Canonical_SMILES	CC(C[C@@H](COc1ccc(cc1F)c1ccnc(c1)NC(=O)C)[NH3+])C
InChI	1/C19H24FN3O2/c1-12(2)8-16(21)11-25-18-5-4-14(9-17(18)20)15-6-7-22-19(10-15)23-13(3)24/h4-7,9-10,12,16H,8,11,21H2,1-3H3,(H,22,23,24)/p+1/fC19H25FN3O2/h21,23H/q+1
InChI_3D	1S/C19H24FN3O2/c1-12(2)8-16(21)11-25-18-5-4-14(9-17(18)20)15-6-7-22-19(10-15)23-13(3)24/h4-7,9-10,12,16H,8,11,21H2,1-3H3,(H,22,23,24)/p+1/t16-/m0/s1
AuxInfo	1/1/N:14,15,13,1,2,3,6,16,4,5,17,18,12,7,8,19,10,9,11,25,21,20,22,23,24/E:(1,2)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5s7;s2;s4d9;s5;;s12;;;;;s14s15s16;s16s17;s6d11;s19;s11s12;d12;s9s17;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s22;s21;/rC:.8653,-1.5013,0;.8697,-2.5013,0;-.8675,.4975,0;-.8698,-1.5039,0;.8675,.4975,0;-.8675,1.5027,0;0,-1,0;;-.0001,-3.0052,0;-.8743,-2.509,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;-2.9472,-6.8842,0;-4.3148,-6.5242,0;-2.5872,-5.5166,0;-.8595,-4.509,0;-3.451,-6.0204,0;-1.7233,-5.0128,0;0,2.0104,0;-1.2195,-5.8766,0;1.735,2.0001,0;.8734,3.5027,0;.0043,-4.0051,0;-1.7396,-3.0103,0;1.298,-1.2506,0;1.3034,-2.75,0;-1.3001,.2469,0;-1.3024,-1.2532,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-2.5153,-6.6323,0;-3.3791,-7.1361,0;-2.6953,-7.3161,0;-4.0629,-6.9561,0;-4.5667,-6.0923,0;-4.7467,-6.7761,0;-2.8391,-5.0847,0;-2.3353,-5.9485,0;-.6076,-4.9409,0;-1.1114,-4.077,0;-3.7029,-5.5885,0;-1.9753,-4.5809,0;-1.6515,-6.1285,0;-.7876,-5.6247,0;2.1673,1.7489,0;-.9676,-6.3085,0;
Duplicates	CHEMBL5198578_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198578_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198578_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198578_p7.sdf