CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196662_p0 (2539476)

Formula C₂₂H₃₀FN₅O₃

MW 431.51

InChIKey JZECKSMRQREYTP-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 1.3547

PSA 78.84

MR 128.407

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.65635

PM7_Total_Energy_ev -5389.03267

PM7_Electronic_Energy_ev -45278.73884

PM7_Dipole_Debye 9.29222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 444.89

PM7_COSMO_Volue_cubic_ang 508.66

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 2.809076923076923

OPENEYE_Name 1-ethyl-6-fluoro-~{N}-(2-morpholinoethyl)-4-oxo-7-piperazin-1-yl-quinoline-3-carboxamide

SMILES c1c2c(cc(c1F)N3CCNCC3)n(cc(c2=O)C(=O)NCCN4CCOCC4)CC

Canonical_SMILES CCn1cc(C(=O)NCCN2CCOCC2)c(=O)c2c1cc(N1CCNCC1)c(c2)F

InChI 1/C22H30FN5O3/c1-2-27-15-17(22(30)25-5-6-26-9-11-31-12-10-26)21(29)16-13-18(23)20(14-19(16)27)28-7-3-24-4-8-28/h13-15,24H,2-12H2,1H3,(H,25,30)/f/h25H

InChI_3D 1S/C22H30FN5O3/c1-2-27-15-17(22(30)25-5-6-26-9-11-31-12-10-26)21(29)16-13-18(23)20(14-19(16)27)28-7-3-24-4-8-28/h13-15,24H,2-12H2,1H3,(H,25,30)

AuxInfo 1/1/N:19,20,11,12,22,21,13,14,15,16,17,18,1,2,7,3,9,6,4,5,8,10,31,23,27,26,24,25,28,29,30/E:(3,4)(7,8)(9,10)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;;s11;s12;;;s15;s16;;s19;;s21;s11s12;s4s7s20;s5s13s14;s15s16s21;s10s22;d8;d10;s17s18;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;8.6695,-1.0339,0;7.7936,-2.5316,0;9.5372,-1.5414,0;8.6613,-3.0391,0;2.6183,3.5125,0;2.6154,2.5125,0;6.9389,-1.0267,0;6.0757,-.5219,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;7.8021,-1.5316,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;9.5375,-2.5465,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;8.3496,-.6497,0;8.9927,-.6524,0;7.6195,-3.0003,0;7.3019,-2.441,0;9.71,-1.0722,0;10.0295,-1.629,0;8.979,-3.4251,0;8.337,-3.4196,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;7.1914,-.5951,0;6.6865,-1.4583,0;5.8233,-.9535,0;6.3282,-.0903,0;-3.0451,2.755,0;5.2153,.483,0;

Duplicates CHEMBL5196662_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196662_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196662_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196662_p0.sdf

Formula	C₂₂H₃₀FN₅O₃
MW	431.51
InChIKey	JZECKSMRQREYTP-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	1.3547
PSA	78.84
MR	128.407
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.65635
PM7_Total_Energy_ev	-5389.03267
PM7_Electronic_Energy_ev	-45278.73884
PM7_Dipole_Debye	9.29222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	444.89
PM7_COSMO_Volue_cubic_ang	508.66
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	2.809076923076923
OPENEYE_Name	1-ethyl-6-fluoro-~{N}-(2-morpholinoethyl)-4-oxo-7-piperazin-1-yl-quinoline-3-carboxamide
SMILES	c1c2c(cc(c1F)N3CCNCC3)n(cc(c2=O)C(=O)NCCN4CCOCC4)CC
Canonical_SMILES	CCn1cc(C(=O)NCCN2CCOCC2)c(=O)c2c1cc(N1CCNCC1)c(c2)F
InChI	1/C22H30FN5O3/c1-2-27-15-17(22(30)25-5-6-26-9-11-31-12-10-26)21(29)16-13-18(23)20(14-19(16)27)28-7-3-24-4-8-28/h13-15,24H,2-12H2,1H3,(H,25,30)/f/h25H
InChI_3D	1S/C22H30FN5O3/c1-2-27-15-17(22(30)25-5-6-26-9-11-31-12-10-26)21(29)16-13-18(23)20(14-19(16)27)28-7-3-24-4-8-28/h13-15,24H,2-12H2,1H3,(H,25,30)
AuxInfo	1/1/N:19,20,11,12,22,21,13,14,15,16,17,18,1,2,7,3,9,6,4,5,8,10,31,23,27,26,24,25,28,29,30/E:(3,4)(7,8)(9,10)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;;s11;s12;;;s15;s16;;s19;;s21;s11s12;s4s7s20;s5s13s14;s15s16s21;s10s22;d8;d10;s17s18;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;8.6695,-1.0339,0;7.7936,-2.5316,0;9.5372,-1.5414,0;8.6613,-3.0391,0;2.6183,3.5125,0;2.6154,2.5125,0;6.9389,-1.0267,0;6.0757,-.5219,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;7.8021,-1.5316,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;9.5375,-2.5465,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;8.3496,-.6497,0;8.9927,-.6524,0;7.6195,-3.0003,0;7.3019,-2.441,0;9.71,-1.0722,0;10.0295,-1.629,0;8.979,-3.4251,0;8.337,-3.4196,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;7.1914,-.5951,0;6.6865,-1.4583,0;5.8233,-.9535,0;6.3282,-.0903,0;-3.0451,2.755,0;5.2153,.483,0;
Duplicates	CHEMBL5196662_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196662_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196662_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196662_p0.sdf