CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189987_p7 (2532142)

Formula C₂₀H₂₇FN₃O₂

MW 360.45

InChIKey GRSIRCARZOBGMU-KUCDEJFCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 54

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 3.64

logP 3.3446

PSA 78.86

MR 103.281

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.11081

PM7_Total_Energy_ev -4429.40938

PM7_Electronic_Energy_ev -34321.57513

PM7_Dipole_Debye 30.52634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.948

PM7_LUMO_Energy_ev -3.734

PM7_COSMO_Area_square_ang 399.37

PM7_COSMO_Volue_cubic_ang 455.49

PM7_Electron_Affinity_ev 3.734

PM7_Ionization_Energy_ev 10.948

PM7_Energy_Gap_ev 7.214

PM7_Global_Hardness_ev 3.607

PM7_Global_Softness_ev 0.2772387025228722

PM7_Chemical_Potential_ev -7.341

PM7_Electronigativity_ev 7.341

PM7_Back_Donation_Energy_ev -0.90175

PM7_Electrophilicity_ev 7.470235791516496

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

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

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

InChI 1/C20H26FN3O2/c1-13(2)11-20(4,22)12-26-18-6-5-15(9-17(18)21)16-7-8-23-19(10-16)24-14(3)25/h5-10,13H,11-12,22H2,1-4H3,(H,23,24,25)/p+1/fC20H27FN3O2/h22,24H/q+1

InChI_3D 1S/C20H26FN3O2/c1-13(2)11-20(4,22)12-26-18-6-5-15(9-17(18)21)16-7-8-23-19(10-16)24-14(3)25/h5-10,13H,11-12,22H2,1-4H3,(H,23,24,25)/p+1/t20-/m0/s1

AuxInfo 1/1/N:14,15,13,16,1,2,3,6,4,5,17,18,19,12,7,8,10,9,11,20,26,22,21,23,24,25/E:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5s7;s2;s4d9;s5;;s12;;;;;;s14s15s17;s16s17s18;s6d11;s20;s11s12;d12;s9s18;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s22;s22;s23;s22;/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;-3.9515,-5.9066,0;-4.3115,-7.2742,0;-2.2239,-4.8989,0;-2.5839,-6.2666,0;-.8562,-5.2589,0;-3.4477,-6.7704,0;-1.72,-5.7628,0;0,2.0104,0;-1.2162,-6.6266,0;1.735,2.0001,0;.8734,3.5027,0;.0076,-4.7551,0;-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;-3.5196,-5.6546,0;-4.3834,-6.1585,0;-4.2034,-5.4746,0;-4.5634,-6.8423,0;-4.0596,-7.7061,0;-4.7434,-7.5261,0;-1.7919,-4.647,0;-2.6558,-5.1508,0;-2.4758,-4.467,0;-2.332,-6.6985,0;-2.8358,-5.8347,0;-.6043,-5.6909,0;-1.1081,-4.827,0;-3.1958,-7.2023,0;-1.6481,-6.8785,0;-.7843,-6.3747,0;2.1673,1.7489,0;-.9643,-7.0585,0;

Duplicates CHEMBL5189987_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189987_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189987_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189987_p7.sdf

Formula	C₂₀H₂₇FN₃O₂
MW	360.45
InChIKey	GRSIRCARZOBGMU-KUCDEJFCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	54
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	3.64
logP	3.3446
PSA	78.86
MR	103.281
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.11081
PM7_Total_Energy_ev	-4429.40938
PM7_Electronic_Energy_ev	-34321.57513
PM7_Dipole_Debye	30.52634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.948
PM7_LUMO_Energy_ev	-3.734
PM7_COSMO_Area_square_ang	399.37
PM7_COSMO_Volue_cubic_ang	455.49
PM7_Electron_Affinity_ev	3.734
PM7_Ionization_Energy_ev	10.948
PM7_Energy_Gap_ev	7.214
PM7_Global_Hardness_ev	3.607
PM7_Global_Softness_ev	0.2772387025228722
PM7_Chemical_Potential_ev	-7.341
PM7_Electronigativity_ev	7.341
PM7_Back_Donation_Energy_ev	-0.90175
PM7_Electrophilicity_ev	7.470235791516496
OPENEYE_Name	[(1~{S})-1-[[4-(2-acetamido-4-pyridyl)-2-fluoro-phenoxy]methyl]-1,3-dimethyl-butyl]ammonium
SMILES	c1cc(c(cc1c2ccnc(c2)NC(=O)C)F)OCC(C)(CC(C)C)[NH3+]
Canonical_SMILES	CC(C[C@@](COc1ccc(cc1F)c1ccnc(c1)NC(=O)C)([NH3+])C)C
InChI	1/C20H26FN3O2/c1-13(2)11-20(4,22)12-26-18-6-5-15(9-17(18)21)16-7-8-23-19(10-16)24-14(3)25/h5-10,13H,11-12,22H2,1-4H3,(H,23,24,25)/p+1/fC20H27FN3O2/h22,24H/q+1
InChI_3D	1S/C20H26FN3O2/c1-13(2)11-20(4,22)12-26-18-6-5-15(9-17(18)21)16-7-8-23-19(10-16)24-14(3)25/h5-10,13H,11-12,22H2,1-4H3,(H,23,24,25)/p+1/t20-/m0/s1
AuxInfo	1/1/N:14,15,13,16,1,2,3,6,4,5,17,18,19,12,7,8,10,9,11,20,26,22,21,23,24,25/E:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s3d5s7;s2;s4d9;s5;;s12;;;;;;s14s15s17;s16s17s18;s6d11;s20;s11s12;d12;s9s18;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s22;s22;s23;s22;/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;-3.9515,-5.9066,0;-4.3115,-7.2742,0;-2.2239,-4.8989,0;-2.5839,-6.2666,0;-.8562,-5.2589,0;-3.4477,-6.7704,0;-1.72,-5.7628,0;0,2.0104,0;-1.2162,-6.6266,0;1.735,2.0001,0;.8734,3.5027,0;.0076,-4.7551,0;-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;-3.5196,-5.6546,0;-4.3834,-6.1585,0;-4.2034,-5.4746,0;-4.5634,-6.8423,0;-4.0596,-7.7061,0;-4.7434,-7.5261,0;-1.7919,-4.647,0;-2.6558,-5.1508,0;-2.4758,-4.467,0;-2.332,-6.6985,0;-2.8358,-5.8347,0;-.6043,-5.6909,0;-1.1081,-4.827,0;-3.1958,-7.2023,0;-1.6481,-6.8785,0;-.7843,-6.3747,0;2.1673,1.7489,0;-.9643,-7.0585,0;
Duplicates	CHEMBL5189987_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189987_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189987_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189987_p7.sdf