CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196662_p7 (2539477)

Formula C₂₂H₃₂FN₅O₃

MW 433.53

InChIKey JZECKSMRQREYTP-ZNBWNCGXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 1.7831

PSA 84.62

MR 130.332

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.4382

PM7_Total_Energy_ev -5402.08373

PM7_Electronic_Energy_ev -46640.44938

PM7_Dipole_Debye 14.02585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.229

PM7_LUMO_Energy_ev -5.445

PM7_COSMO_Area_square_ang 443.47

PM7_COSMO_Volue_cubic_ang 515.26

PM7_Electron_Affinity_ev 5.445

PM7_Ionization_Energy_ev 13.229

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -9.337

PM7_Electronigativity_ev 9.337

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 11.199841855087358

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

SMILES c1c2c(cc(c1F)N3CC[NH2+]CC3)n(cc(c2=O)C(=O)NCC[NH+]4CCOCC4)CC

Canonical_SMILES CCn1cc(C(=O)NCC[NH+]2CCOCC2)c(=O)c2c1cc(N1CC[NH2+]CC1)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)/p+2/fC22H32FN5O3/h24-26H/q+2

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)/p+2

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:63nCCCCCCCCCCCCCCCCCCCCCCN+NNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;s26;/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;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;9.4341,-2.0856,0;7.801,-2.6714,0;9.7735,-3.0318,0;8.1404,-3.6176,0;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;8.4495,-1.9102,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;9.1284,-3.8026,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;9.4354,-1.5856,0;9.9268,-2.0006,0;7.3666,-2.919,0;7.4821,-2.2863,0;10.2072,-2.7829,0;10.0946,-3.415,0;8.1361,-4.1176,0;7.6474,-3.7012,0;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;-3.1033,2.417,0;5.2153,.483,0;-2.7829,2.9759,0;8.6223,-1.441,0;

Duplicates CHEMBL5196662_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196662_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196662_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196662_p7.sdf

Formula	C₂₂H₃₂FN₅O₃
MW	433.53
InChIKey	JZECKSMRQREYTP-ZNBWNCGXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	1.7831
PSA	84.62
MR	130.332
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.4382
PM7_Total_Energy_ev	-5402.08373
PM7_Electronic_Energy_ev	-46640.44938
PM7_Dipole_Debye	14.02585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.229
PM7_LUMO_Energy_ev	-5.445
PM7_COSMO_Area_square_ang	443.47
PM7_COSMO_Volue_cubic_ang	515.26
PM7_Electron_Affinity_ev	5.445
PM7_Ionization_Energy_ev	13.229
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-9.337
PM7_Electronigativity_ev	9.337
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	11.199841855087358
OPENEYE_Name	1-ethyl-6-fluoro-~{N}-(2-morpholin-4-ium-4-ylethyl)-4-oxo-7-piperazin-4-ium-1-yl-quinoline-3-carboxamide
SMILES	c1c2c(cc(c1F)N3CC[NH2+]CC3)n(cc(c2=O)C(=O)NCC[NH+]4CCOCC4)CC
Canonical_SMILES	CCn1cc(C(=O)NCC[NH+]2CCOCC2)c(=O)c2c1cc(N1CC[NH2+]CC1)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)/p+2/fC22H32FN5O3/h24-26H/q+2
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)/p+2
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:63nCCCCCCCCCCCCCCCCCCCCCCN+NNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;s26;/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;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;9.4341,-2.0856,0;7.801,-2.6714,0;9.7735,-3.0318,0;8.1404,-3.6176,0;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;8.4495,-1.9102,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;9.1284,-3.8026,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;9.4354,-1.5856,0;9.9268,-2.0006,0;7.3666,-2.919,0;7.4821,-2.2863,0;10.2072,-2.7829,0;10.0946,-3.415,0;8.1361,-4.1176,0;7.6474,-3.7012,0;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;-3.1033,2.417,0;5.2153,.483,0;-2.7829,2.9759,0;8.6223,-1.441,0;
Duplicates	CHEMBL5196662_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196662_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196662_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196662_p7.sdf