CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185306 (2527079)

Formula C₂₃H₂₆FN₃O₃

MW 411.48

InChIKey HFVJPUISFOQVMX-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.7155

PSA 77.13

MR 114.356

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.18157

PM7_Total_Energy_ev -5086.16587

PM7_Electronic_Energy_ev -42356.09026

PM7_Dipole_Debye 4.6889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -1.514

PM7_COSMO_Area_square_ang 423.67

PM7_COSMO_Volue_cubic_ang 491.64

PM7_Electron_Affinity_ev 1.514

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -5.3165

PM7_Electronigativity_ev 5.3165

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 3.71665644312952

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

SMILES c1cc(oc1)c2cc3c(nc2)n(c(=O)c(c3)C(=O)NC4CCC(CC4)C)CCCF

Canonical_SMILES FCCCn1c(=O)c(cc2c1ncc(c2)c1ccco1)C(=O)N[C@@H]1CC[C@@H](CC1)C

InChI 1/C23H26FN3O3/c1-15-5-7-18(8-6-15)26-22(28)19-13-16-12-17(20-4-2-11-30-20)14-25-21(16)27(23(19)29)10-3-9-24/h2,4,11-15,18H,3,5-10H2,1H3,(H,26,28)/f/h26H

InChI_3D 1S/C23H26FN3O3/c1-15-5-7-18(8-6-15)26-22(28)19-13-16-12-17(20-4-2-11-30-20)14-25-21(16)27(23(19)29)10-3-9-24/h2,4,11-15,18H,3,5-10H2,1H3,(H,26,28)/t15-,18+

AuxInfo 1/1/N:20,1,21,2,14,15,16,17,23,22,5,3,10,4,18,7,6,19,11,8,9,13,12,30,24,26,25,28,27,29/E:(5,6)(7,8)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3s4;s3;d2s6;d7;s7;d10;s11;s11;;;s14;s15;s14s15;s16s17;s18;;s21;s21;d4s9;s9s12s22;s13s19;d12;d13;s5s8;s23;s1;s2;s3;s4;s5;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:-1.9485,-1.7084,0;-.9695,-1.4974,0;.8707,-.4993,0;0,1.0089,0;-2.4487,-.8426,0;;1.7371,0,0;-.8653,-.5013,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;5.5379,-4.1117,0;7.1728,-3.5307,0;5.2013,-3.1645,0;6.8361,-2.5835,0;6.522,-4.2899,0;5.8487,-2.3956,0;8.03,-5.1779,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;.8707,1.5185,0;2.6125,1.5125,0;4.3381,-1.5121,0;4.3535,1.4968,0;5.2125,-.017,0;-1.784,-.0949,0;2.6242,5.5125,0;-2.1512,-2.1655,0;-.5974,-1.8313,0;.8712,-.9993,0;-.4338,1.2576,0;-2.9462,-.792,0;2.6011,-1.0053,0;5.5351,-4.6117,0;5.045,-4.1953,0;7.6079,-3.2844,0;7.4905,-3.9167,0;4.7669,-3.4121,0;4.8813,-2.7803,0;6.8419,-2.0835,0;7.3293,-2.5014,0;6.3478,-4.7587,0;6.0242,-1.9274,0;8.2837,-4.747,0;7.7763,-5.6087,0;8.4608,-5.4316,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;3.1212,4.511,0;2.1212,4.5139,0;3.9037,-1.7597,0;

Duplicates CHEMBL5185306;CHEMBL5199066

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185306.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185306.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185306.sdf

Formula	C₂₃H₂₆FN₃O₃
MW	411.48
InChIKey	HFVJPUISFOQVMX-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.7155
PSA	77.13
MR	114.356
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.18157
PM7_Total_Energy_ev	-5086.16587
PM7_Electronic_Energy_ev	-42356.09026
PM7_Dipole_Debye	4.6889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-1.514
PM7_COSMO_Area_square_ang	423.67
PM7_COSMO_Volue_cubic_ang	491.64
PM7_Electron_Affinity_ev	1.514
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-5.3165
PM7_Electronigativity_ev	5.3165
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	3.71665644312952
OPENEYE_Name	1-(3-fluoropropyl)-6-(2-furyl)-~{N}-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILES	c1cc(oc1)c2cc3c(nc2)n(c(=O)c(c3)C(=O)NC4CCC(CC4)C)CCCF
Canonical_SMILES	FCCCn1c(=O)c(cc2c1ncc(c2)c1ccco1)C(=O)N[C@@H]1CC[C@@H](CC1)C
InChI	1/C23H26FN3O3/c1-15-5-7-18(8-6-15)26-22(28)19-13-16-12-17(20-4-2-11-30-20)14-25-21(16)27(23(19)29)10-3-9-24/h2,4,11-15,18H,3,5-10H2,1H3,(H,26,28)/f/h26H
InChI_3D	1S/C23H26FN3O3/c1-15-5-7-18(8-6-15)26-22(28)19-13-16-12-17(20-4-2-11-30-20)14-25-21(16)27(23(19)29)10-3-9-24/h2,4,11-15,18H,3,5-10H2,1H3,(H,26,28)/t15-,18+
AuxInfo	1/1/N:20,1,21,2,14,15,16,17,23,22,5,3,10,4,18,7,6,19,11,8,9,13,12,30,24,26,25,28,27,29/E:(5,6)(7,8)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3s4;s3;d2s6;d7;s7;d10;s11;s11;;;s14;s15;s14s15;s16s17;s18;;s21;s21;d4s9;s9s12s22;s13s19;d12;d13;s5s8;s23;s1;s2;s3;s4;s5;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:-1.9485,-1.7084,0;-.9695,-1.4974,0;.8707,-.4993,0;0,1.0089,0;-2.4487,-.8426,0;;1.7371,0,0;-.8653,-.5013,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;5.5379,-4.1117,0;7.1728,-3.5307,0;5.2013,-3.1645,0;6.8361,-2.5835,0;6.522,-4.2899,0;5.8487,-2.3956,0;8.03,-5.1779,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;.8707,1.5185,0;2.6125,1.5125,0;4.3381,-1.5121,0;4.3535,1.4968,0;5.2125,-.017,0;-1.784,-.0949,0;2.6242,5.5125,0;-2.1512,-2.1655,0;-.5974,-1.8313,0;.8712,-.9993,0;-.4338,1.2576,0;-2.9462,-.792,0;2.6011,-1.0053,0;5.5351,-4.6117,0;5.045,-4.1953,0;7.6079,-3.2844,0;7.4905,-3.9167,0;4.7669,-3.4121,0;4.8813,-2.7803,0;6.8419,-2.0835,0;7.3293,-2.5014,0;6.3478,-4.7587,0;6.0242,-1.9274,0;8.2837,-4.747,0;7.7763,-5.6087,0;8.4608,-5.4316,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;3.1212,4.511,0;2.1212,4.5139,0;3.9037,-1.7597,0;
Duplicates	CHEMBL5185306;CHEMBL5199066
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185306.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185306.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185306.sdf