CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189987_p0 (2532141)

Formula C₂₀H₂₆FN₃O₂

MW 359.44

InChIKey GRSIRCARZOBGMU-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 4.7617

PSA 77.24

MR 102.023

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.59694

PM7_Total_Energy_ev -4422.50034

PM7_Electronic_Energy_ev -33848.19017

PM7_Dipole_Debye 5.14968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 398.1

PM7_COSMO_Volue_cubic_ang 453.3

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -4.9325

PM7_Electronigativity_ev 4.9325

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 2.833961124053582

OPENEYE_Name ~{N}-[4-[4-[(2~{S})-2-amino-2,4-dimethyl-pentoxy]-3-fluoro-phenyl]-2-pyridyl]acetamide

SMILES c1cc(c(cc1c2ccnc(c2)NC(=O)C)F)OCC(C)(CC(C)C)N

Canonical_SMILES CC(C[C@@](COc1ccc(cc1F)c1ccnc(c1)NC(=O)C)(N)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)/f/h24H

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)/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:52cCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.9548,-5.1566,0;4.3148,-6.5242,0;2.2272,-4.1489,0;2.5872,-5.5166,0;.8595,-4.509,0;3.451,-6.0204,0;1.7234,-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;3.5229,-4.9047,0;4.3867,-5.4085,0;4.2067,-4.7247,0;4.5667,-6.0923,0;4.0629,-6.9561,0;4.7467,-6.7761,0;1.7952,-3.897,0;2.6591,-4.4008,0;2.4791,-3.717,0;2.3353,-5.9485,0;2.8391,-5.0847,0;.6076,-4.9409,0;1.1114,-4.077,0;3.1991,-6.4523,0;1.4676,-6.3107,0;.7195,-5.8744,0;2.1673,1.7489,0;

Duplicates CHEMBL5189987_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189987_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189987_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189987_p0.sdf

Formula	C₂₀H₂₆FN₃O₂
MW	359.44
InChIKey	GRSIRCARZOBGMU-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	4.7617
PSA	77.24
MR	102.023
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.59694
PM7_Total_Energy_ev	-4422.50034
PM7_Electronic_Energy_ev	-33848.19017
PM7_Dipole_Debye	5.14968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	398.1
PM7_COSMO_Volue_cubic_ang	453.3
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-4.9325
PM7_Electronigativity_ev	4.9325
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	2.833961124053582
OPENEYE_Name	~{N}-[4-[4-[(2~{S})-2-amino-2,4-dimethyl-pentoxy]-3-fluoro-phenyl]-2-pyridyl]acetamide
SMILES	c1cc(c(cc1c2ccnc(c2)NC(=O)C)F)OCC(C)(CC(C)C)N
Canonical_SMILES	CC(C[C@@](COc1ccc(cc1F)c1ccnc(c1)NC(=O)C)(N)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)/f/h24H
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)/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:52cCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.9548,-5.1566,0;4.3148,-6.5242,0;2.2272,-4.1489,0;2.5872,-5.5166,0;.8595,-4.509,0;3.451,-6.0204,0;1.7234,-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;3.5229,-4.9047,0;4.3867,-5.4085,0;4.2067,-4.7247,0;4.5667,-6.0923,0;4.0629,-6.9561,0;4.7467,-6.7761,0;1.7952,-3.897,0;2.6591,-4.4008,0;2.4791,-3.717,0;2.3353,-5.9485,0;2.8391,-5.0847,0;.6076,-4.9409,0;1.1114,-4.077,0;3.1991,-6.4523,0;1.4676,-6.3107,0;.7195,-5.8744,0;2.1673,1.7489,0;
Duplicates	CHEMBL5189987_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189987_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189987_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189987_p0.sdf