CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189813_p7 (2531939)

Formula C₂₈H₃₃FN₅O₄

MW 522.6

InChIKey WOGZAIZJQFYLJC-YFHNRUPYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.87

logP 3.8031

PSA 109.28

MR 151.966

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.18008

PM7_Total_Energy_ev -6455.77938

PM7_Electronic_Energy_ev -58092.28601

PM7_Dipole_Debye 51.21303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.187

PM7_LUMO_Energy_ev -4.191

PM7_COSMO_Area_square_ang 520.98

PM7_COSMO_Volue_cubic_ang 608.88

PM7_Electron_Affinity_ev 4.191

PM7_Ionization_Energy_ev 10.187

PM7_Energy_Gap_ev 5.996

PM7_Global_Hardness_ev 2.998

PM7_Global_Softness_ev 0.333555703802535

PM7_Chemical_Potential_ev -7.189

PM7_Electronigativity_ev 7.189

PM7_Back_Donation_Energy_ev -0.7495

PM7_Electrophilicity_ev 8.619366410940627

OPENEYE_Name 1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-yl-~{N}-[4-(tetrahydropyran-4-ylcarbamoyl)phenyl]quinoline-3-carboxamide

SMILES c1cc(ccc1C(=O)NC2CCOCC2)NC(=O)c3cn(c4cc(c(cc4c3=O)F)N5CC[NH2+]CC5)CC

Canonical_SMILES CCn1cc(C(=O)Nc2ccc(cc2)C(=O)NC2CCOCC2)c(=O)c2c1cc(N1CC[NH2+]CC1)c(c2)F

InChI 1/C28H32FN5O4/c1-2-33-17-22(26(35)21-15-23(29)25(16-24(21)33)34-11-9-30-10-12-34)28(37)32-19-5-3-18(4-6-19)27(36)31-20-7-13-38-14-8-20/h3-6,15-17,20,30H,2,7-14H2,1H3,(H,31,36)(H,32,37)/p+1/fC28H33FN5O4/h30-32H/q+1

InChI_3D 1S/C28H32FN5O4/c1-2-33-17-22(26(35)21-15-23(29)25(16-24(21)33)34-11-9-30-10-12-34)28(37)32-19-5-3-18(4-6-19)27(36)31-20-7-13-38-14-8-20/h3-6,15-17,20,30H,2,7-14H2,1H3,(H,31,36)(H,32,37)/p+1

AuxInfo 1/1/N:27,28,1,2,3,4,18,19,20,21,22,23,24,25,5,6,13,8,11,26,7,15,12,9,10,14,16,17,38,29,33,32,30,31,34,35,36,37/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s6;s3d4;s5d10;;s7;d13s14;s8;s15;;;;;s20;s21;s18;s19;s18s19;;s27;s20s21;s9s13s28;s10s22s23;s11s17;s16s26;d14;d16;d17;s24s25;s12;s1;s2;s3;s4;s5;s6;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s32;s33;s29;/rC:6.9437,-2.0345,0;7.8196,-.5368,0;6.076,-1.527,0;6.9519,-.0294,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;7.8111,-1.5368,0;1.7414,1.0089,0;0,1.0089,0;6.0757,-.5219,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;8.6743,-2.0417,0;4.3437,-.5122,0;11.6893,-3.2022,0;11.3992,-1.4916,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;12.6803,-3.0341,0;12.3903,-1.3236,0;11.0537,-2.4301,0;2.6183,3.5125,0;2.6154,2.5125,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;5.2125,-.017,0;9.5431,-1.5466,0;2.5983,-1.5053,0;8.6687,-3.0417,0;4.3381,-1.5121,0;13.0359,-2.094,0;-.8653,-.5013,0;6.9416,-2.5345,0;8.2544,-.2899,0;5.6423,-1.7759,0;6.9562,.4706,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;11.2541,-3.4485,0;11.8567,-3.6733,0;11.402,-.9916,0;10.9072,-1.4025,0;-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;12.676,-3.5341,0;13.1718,-3.1261,0;12.824,-1.0747,0;12.2215,-.8529,0;10.7295,-2.8106,0;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;-3.1033,2.417,0;5.2153,.483,0;9.5459,-1.0466,0;-2.7829,2.9759,0;

Duplicates CHEMBL5189813_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189813_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189813_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189813_p7.sdf

Formula	C₂₈H₃₃FN₅O₄
MW	522.6
InChIKey	WOGZAIZJQFYLJC-YFHNRUPYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.87
logP	3.8031
PSA	109.28
MR	151.966
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.18008
PM7_Total_Energy_ev	-6455.77938
PM7_Electronic_Energy_ev	-58092.28601
PM7_Dipole_Debye	51.21303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.187
PM7_LUMO_Energy_ev	-4.191
PM7_COSMO_Area_square_ang	520.98
PM7_COSMO_Volue_cubic_ang	608.88
PM7_Electron_Affinity_ev	4.191
PM7_Ionization_Energy_ev	10.187
PM7_Energy_Gap_ev	5.996
PM7_Global_Hardness_ev	2.998
PM7_Global_Softness_ev	0.333555703802535
PM7_Chemical_Potential_ev	-7.189
PM7_Electronigativity_ev	7.189
PM7_Back_Donation_Energy_ev	-0.7495
PM7_Electrophilicity_ev	8.619366410940627
OPENEYE_Name	1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-yl-~{N}-[4-(tetrahydropyran-4-ylcarbamoyl)phenyl]quinoline-3-carboxamide
SMILES	c1cc(ccc1C(=O)NC2CCOCC2)NC(=O)c3cn(c4cc(c(cc4c3=O)F)N5CC[NH2+]CC5)CC
Canonical_SMILES	CCn1cc(C(=O)Nc2ccc(cc2)C(=O)NC2CCOCC2)c(=O)c2c1cc(N1CC[NH2+]CC1)c(c2)F
InChI	1/C28H32FN5O4/c1-2-33-17-22(26(35)21-15-23(29)25(16-24(21)33)34-11-9-30-10-12-34)28(37)32-19-5-3-18(4-6-19)27(36)31-20-7-13-38-14-8-20/h3-6,15-17,20,30H,2,7-14H2,1H3,(H,31,36)(H,32,37)/p+1/fC28H33FN5O4/h30-32H/q+1
InChI_3D	1S/C28H32FN5O4/c1-2-33-17-22(26(35)21-15-23(29)25(16-24(21)33)34-11-9-30-10-12-34)28(37)32-19-5-3-18(4-6-19)27(36)31-20-7-13-38-14-8-20/h3-6,15-17,20,30H,2,7-14H2,1H3,(H,31,36)(H,32,37)/p+1
AuxInfo	1/1/N:27,28,1,2,3,4,18,19,20,21,22,23,24,25,5,6,13,8,11,26,7,15,12,9,10,14,16,17,38,29,33,32,30,31,34,35,36,37/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s6;s3d4;s5d10;;s7;d13s14;s8;s15;;;;;s20;s21;s18;s19;s18s19;;s27;s20s21;s9s13s28;s10s22s23;s11s17;s16s26;d14;d16;d17;s24s25;s12;s1;s2;s3;s4;s5;s6;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s32;s33;s29;/rC:6.9437,-2.0345,0;7.8196,-.5368,0;6.076,-1.527,0;6.9519,-.0294,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;7.8111,-1.5368,0;1.7414,1.0089,0;0,1.0089,0;6.0757,-.5219,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;8.6743,-2.0417,0;4.3437,-.5122,0;11.6893,-3.2022,0;11.3992,-1.4916,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;12.6803,-3.0341,0;12.3903,-1.3236,0;11.0537,-2.4301,0;2.6183,3.5125,0;2.6154,2.5125,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;5.2125,-.017,0;9.5431,-1.5466,0;2.5983,-1.5053,0;8.6687,-3.0417,0;4.3381,-1.5121,0;13.0359,-2.094,0;-.8653,-.5013,0;6.9416,-2.5345,0;8.2544,-.2899,0;5.6423,-1.7759,0;6.9562,.4706,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;11.2541,-3.4485,0;11.8567,-3.6733,0;11.402,-.9916,0;10.9072,-1.4025,0;-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;12.676,-3.5341,0;13.1718,-3.1261,0;12.824,-1.0747,0;12.2215,-.8529,0;10.7295,-2.8106,0;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;-3.1033,2.417,0;5.2153,.483,0;9.5459,-1.0466,0;-2.7829,2.9759,0;
Duplicates	CHEMBL5189813_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189813_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189813_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189813_p7.sdf