CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195027 (2537690)

Formula C₂₀H₂₅BrFN₃O₂

MW 438.34

InChIKey ZXGMGQXEJNAACZ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.6081

PSA 63.99

MR 109.161

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.98952

PM7_Total_Energy_ev -4632.31243

PM7_Electronic_Energy_ev -38100.30449

PM7_Dipole_Debye 1.70921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev -1.687

PM7_COSMO_Area_square_ang 397.5

PM7_COSMO_Volue_cubic_ang 471.49

PM7_Electron_Affinity_ev 1.687

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -5.5235

PM7_Electronigativity_ev 5.5235

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 3.976156946435553

OPENEYE_Name 6-bromo-1-(4-fluorobutyl)-~{N}-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide

SMILES c1c2c(ncc1Br)n(c(=O)c(c2)C(=O)NC3CCC(CC3)C)CCCCF

Canonical_SMILES FCCCCn1c(=O)c(cc2c1ncc(c2)Br)C(=O)N[C@@H]1CC[C@@H](CC1)C

InChI 1/C20H25BrFN3O2/c1-13-4-6-16(7-5-13)24-19(26)17-11-14-10-15(21)12-23-18(14)25(20(17)27)9-3-2-8-22/h10-13,16H,2-9H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C20H25BrFN3O2/c1-13-4-6-16(7-5-13)24-19(26)17-11-14-10-15(21)12-23-18(14)25(20(17)27)9-3-2-8-22/h10-13,16H,2-9H2,1H3,(H,24,26)/t13-,16+

AuxInfo 1/1/N:16,18,17,10,11,12,13,20,19,1,6,2,14,3,4,15,7,5,9,8,27,26,21,23,22,25,24/E:(4,5)(6,7)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNOOFBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;d6;s7;s7;;;s10;s11;s10s11;s12s13;s14;;s17;s17;s18;s2d5;s5s8s19;s9s15;d8;d9;s20;s4;s1;s2;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:.8707,-.4993,0;0,1.0089,0;1.7371,0,0;;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;4.8905,-3.733,0;6.5254,-3.152,0;4.5539,-2.7859,0;6.1887,-2.2049,0;5.8746,-3.9113,0;5.2013,-2.017,0;7.3826,-4.7992,0;2.6183,3.5125,0;2.6212,4.5125,0;2.6154,2.5125,0;2.6242,5.5125,0;.8707,1.5185,0;2.6125,1.5125,0;4.3381,-1.5121,0;4.3535,1.4968,0;5.2125,-.017,0;2.6271,6.5125,0;-.8653,-.5013,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;4.8877,-4.233,0;4.3976,-3.8166,0;6.9605,-2.9057,0;6.8431,-3.5381,0;4.1195,-3.0335,0;4.2339,-2.4017,0;6.1945,-1.7049,0;6.6819,-2.1227,0;5.7004,-4.38,0;5.3768,-1.5488,0;7.6363,-4.3684,0;7.1289,-5.2301,0;7.8134,-5.0529,0;3.1183,3.511,0;2.1183,3.5139,0;2.1212,4.5139,0;3.1212,4.511,0;3.1154,2.511,0;2.1154,2.514,0;3.1242,5.511,0;2.1242,5.5139,0;3.9037,-1.7597,0;

Duplicates CHEMBL5195027

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195027.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195027.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195027.sdf

Formula	C₂₀H₂₅BrFN₃O₂
MW	438.34
InChIKey	ZXGMGQXEJNAACZ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.6081
PSA	63.99
MR	109.161
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.98952
PM7_Total_Energy_ev	-4632.31243
PM7_Electronic_Energy_ev	-38100.30449
PM7_Dipole_Debye	1.70921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	-1.687
PM7_COSMO_Area_square_ang	397.5
PM7_COSMO_Volue_cubic_ang	471.49
PM7_Electron_Affinity_ev	1.687
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-5.5235
PM7_Electronigativity_ev	5.5235
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	3.976156946435553
OPENEYE_Name	6-bromo-1-(4-fluorobutyl)-~{N}-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILES	c1c2c(ncc1Br)n(c(=O)c(c2)C(=O)NC3CCC(CC3)C)CCCCF
Canonical_SMILES	FCCCCn1c(=O)c(cc2c1ncc(c2)Br)C(=O)N[C@@H]1CC[C@@H](CC1)C
InChI	1/C20H25BrFN3O2/c1-13-4-6-16(7-5-13)24-19(26)17-11-14-10-15(21)12-23-18(14)25(20(17)27)9-3-2-8-22/h10-13,16H,2-9H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C20H25BrFN3O2/c1-13-4-6-16(7-5-13)24-19(26)17-11-14-10-15(21)12-23-18(14)25(20(17)27)9-3-2-8-22/h10-13,16H,2-9H2,1H3,(H,24,26)/t13-,16+
AuxInfo	1/1/N:16,18,17,10,11,12,13,20,19,1,6,2,14,3,4,15,7,5,9,8,27,26,21,23,22,25,24/E:(4,5)(6,7)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNOOFBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;d6;s7;s7;;;s10;s11;s10s11;s12s13;s14;;s17;s17;s18;s2d5;s5s8s19;s9s15;d8;d9;s20;s4;s1;s2;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:.8707,-.4993,0;0,1.0089,0;1.7371,0,0;;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;4.8905,-3.733,0;6.5254,-3.152,0;4.5539,-2.7859,0;6.1887,-2.2049,0;5.8746,-3.9113,0;5.2013,-2.017,0;7.3826,-4.7992,0;2.6183,3.5125,0;2.6212,4.5125,0;2.6154,2.5125,0;2.6242,5.5125,0;.8707,1.5185,0;2.6125,1.5125,0;4.3381,-1.5121,0;4.3535,1.4968,0;5.2125,-.017,0;2.6271,6.5125,0;-.8653,-.5013,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;4.8877,-4.233,0;4.3976,-3.8166,0;6.9605,-2.9057,0;6.8431,-3.5381,0;4.1195,-3.0335,0;4.2339,-2.4017,0;6.1945,-1.7049,0;6.6819,-2.1227,0;5.7004,-4.38,0;5.3768,-1.5488,0;7.6363,-4.3684,0;7.1289,-5.2301,0;7.8134,-5.0529,0;3.1183,3.511,0;2.1183,3.5139,0;2.1212,4.5139,0;3.1212,4.511,0;3.1154,2.511,0;2.1154,2.514,0;3.1242,5.511,0;2.1242,5.5139,0;3.9037,-1.7597,0;
Duplicates	CHEMBL5195027
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195027.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195027.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195027.sdf