CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198892 (2541842)

Formula C₂₃H₂₈FN₃O₂

MW 397.49

InChIKey LYLVHFQOOVHCMT-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 61

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 3.84

logP 4.2357

PSA 63.99

MR 111.692

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.50964

PM7_Total_Energy_ev -4819.2186

PM7_Electronic_Energy_ev -41981.20258

PM7_Dipole_Debye 3.42356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev -1.443

PM7_COSMO_Area_square_ang 395.16

PM7_COSMO_Volue_cubic_ang 472.55

PM7_Electron_Affinity_ev 1.443

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -5.3435

PM7_Electronigativity_ev 5.3435

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 3.660170779387258

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

SMILES c1cc2c(nc1)n(c(=O)c(c2)C(=O)NC34CC5CC(C3)CC(C5)C4)CCCCF

Canonical_SMILES FCCCCn1c(=O)c(cc2c1nccc2)C(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C23H28FN3O2/c24-5-1-2-7-27-20-18(4-3-6-25-20)11-19(22(27)29)21(28)26-23-12-15-8-16(13-23)10-17(9-15)14-23/h3-4,6,11,15-17H,1-2,5,7-10,12-14H2,(H,26,28)/f/h26H

InChI_3D 1S/C23H28FN3O2/c24-5-1-2-7-27-20-18(4-3-6-25-20)11-19(22(27)29)21(28)26-23-12-15-8-16(13-23)10-17(9-15)14-23/h3-4,6,11,15-17H,1-2,5,7-10,12-14H2,(H,26,28)/t15-,16+,17-,23-

AuxInfo 1/1/N:21,20,1,2,23,3,22,10,11,12,6,13,14,15,16,17,18,4,7,5,9,8,19,29,24,26,25,28,27/E:(8,9,10)(12,13,14)(15,16,17)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;d6;s7;s7;;;;;;;s10s11s13;s10s12s14;s11s12s15;s13s14s15;;s20;s20;s21;d3s5;s5s8s22;s9s19;d8;d9;s23;s1;s2;s3;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s26;/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;7.2189,-3.1997,0;8.2961,-1.4444,0;7.5886,-1.3633,0;6.4826,-1.5852,0;5.9079,-1.5177,0;6.9064,.1489,0;7.471,-2.1253,0;6.8362,-2.022,0;7.8504,-.3797,0;6.0757,-.5219,0;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;5.2125,-.017,0;4.3535,1.4968,0;4.3381,-1.5121,0;2.6271,6.5125,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;7.6392,-3.4706,0;6.8228,-3.5048,0;8.7363,-1.2072,0;8.5752,-1.8593,0;8.0875,-1.3302,0;7.7799,-1.8253,0;6.3776,-2.074,0;5.9841,-1.6236,0;5.719,-1.9806,0;5.427,-1.3809,0;6.5455,.495,0;7.2039,.5507,0;7.8957,-2.389,0;6.4517,-2.3417,0;8.2235,-.0468,0;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;5.2153,.483,0;

Duplicates CHEMBL5198892;CHEMBL5208576

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198892.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198892.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198892.sdf

Formula	C₂₃H₂₈FN₃O₂
MW	397.49
InChIKey	LYLVHFQOOVHCMT-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	61
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	3.84
logP	4.2357
PSA	63.99
MR	111.692
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.50964
PM7_Total_Energy_ev	-4819.2186
PM7_Electronic_Energy_ev	-41981.20258
PM7_Dipole_Debye	3.42356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	-1.443
PM7_COSMO_Area_square_ang	395.16
PM7_COSMO_Volue_cubic_ang	472.55
PM7_Electron_Affinity_ev	1.443
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-5.3435
PM7_Electronigativity_ev	5.3435
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	3.660170779387258
OPENEYE_Name	~{N}-(1-adamantyl)-1-(4-fluorobutyl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILES	c1cc2c(nc1)n(c(=O)c(c2)C(=O)NC34CC5CC(C3)CC(C5)C4)CCCCF
Canonical_SMILES	FCCCCn1c(=O)c(cc2c1nccc2)C(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C23H28FN3O2/c24-5-1-2-7-27-20-18(4-3-6-25-20)11-19(22(27)29)21(28)26-23-12-15-8-16(13-23)10-17(9-15)14-23/h3-4,6,11,15-17H,1-2,5,7-10,12-14H2,(H,26,28)/f/h26H
InChI_3D	1S/C23H28FN3O2/c24-5-1-2-7-27-20-18(4-3-6-25-20)11-19(22(27)29)21(28)26-23-12-15-8-16(13-23)10-17(9-15)14-23/h3-4,6,11,15-17H,1-2,5,7-10,12-14H2,(H,26,28)/t15-,16+,17-,23-
AuxInfo	1/1/N:21,20,1,2,23,3,22,10,11,12,6,13,14,15,16,17,18,4,7,5,9,8,19,29,24,26,25,28,27/E:(8,9,10)(12,13,14)(15,16,17)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;d6;s7;s7;;;;;;;s10s11s13;s10s12s14;s11s12s15;s13s14s15;;s20;s20;s21;d3s5;s5s8s22;s9s19;d8;d9;s23;s1;s2;s3;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s26;/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;7.2189,-3.1997,0;8.2961,-1.4444,0;7.5886,-1.3633,0;6.4826,-1.5852,0;5.9079,-1.5177,0;6.9064,.1489,0;7.471,-2.1253,0;6.8362,-2.022,0;7.8504,-.3797,0;6.0757,-.5219,0;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;5.2125,-.017,0;4.3535,1.4968,0;4.3381,-1.5121,0;2.6271,6.5125,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;7.6392,-3.4706,0;6.8228,-3.5048,0;8.7363,-1.2072,0;8.5752,-1.8593,0;8.0875,-1.3302,0;7.7799,-1.8253,0;6.3776,-2.074,0;5.9841,-1.6236,0;5.719,-1.9806,0;5.427,-1.3809,0;6.5455,.495,0;7.2039,.5507,0;7.8957,-2.389,0;6.4517,-2.3417,0;8.2235,-.0468,0;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;5.2153,.483,0;
Duplicates	CHEMBL5198892;CHEMBL5208576
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198892.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198892.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198892.sdf