CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189170_p7 (2531224)

Formula C₂₁H₂₆FN₃O₄

MW 403.45

InChIKey PMBHAWNZPPNADR-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 2.0941

PSA 99.41

MR 113.147

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.29453

PM7_Total_Energy_ev -5130.61071

PM7_Electronic_Energy_ev -44467.66644

PM7_Dipole_Debye 54.03411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.523

PM7_LUMO_Energy_ev -2.012

PM7_COSMO_Area_square_ang 381.43

PM7_COSMO_Volue_cubic_ang 480.24

PM7_Electron_Affinity_ev 2.012

PM7_Ionization_Energy_ev 6.523

PM7_Energy_Gap_ev 4.511

PM7_Global_Hardness_ev 2.2555

PM7_Global_Softness_ev 0.44336067390822437

PM7_Chemical_Potential_ev -4.2675

PM7_Electronigativity_ev 4.2675

PM7_Back_Donation_Energy_ev -0.563875

PM7_Electrophilicity_ev 4.037143925958768

OPENEYE_Name 7-[(1~{R},4~{R})-4-azaniumyl-3,3-dimethyl-1-piperidyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylate

SMILES c1c2c(c(c(c1F)N3CCC(C(C3)(C)C)[NH3+])OC)n(cc(c2=O)C(=O)[O-])C4CC4

Canonical_SMILES COc1c(N2CC[C@H](C(C2)(C)C)[NH3+])c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C21H26FN3O4/c1-21(2)10-24(7-6-15(21)23)17-14(22)8-12-16(19(17)29-3)25(11-4-5-11)9-13(18(12)26)20(27)28/h8-9,11,15H,4-7,10,23H2,1-3H3,(H,27,28)/f/h23H

InChI_3D 1S/C21H26FN3O4/c1-21(2)10-24(7-6-15(21)23)17-14(22)8-12-16(19(17)29-3)25(11-4-5-11)9-13(18(12)26)20(27)28/h8-9,11,15H,4-7,10,23H2,1-3H3,(H,27,28)/p+1/t15-/m1/s1

AuxInfo 1/1/N:19,20,21,11,12,13,14,1,7,15,16,2,9,6,17,3,4,8,5,10,18,29,24,23,22,25,26,27,28/E:(1,2)(4,5)(27,28)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;s13;;s11s12;s13;s15s17;s18;s18;;s3s7s16;s4s14s15;s17;d8;d10;s10;s5s21;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s24;s24;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6025,2.6843,0;2.9622,3.4525,0;-2.6115,1.5063,0;-1.7395,1.0063,0;-.8764,2.5114,0;2.6154,2.5125,0;-2.6115,2.5064,0;-1.7484,3.0115,0;-.6288,4.3564,0;-2.8799,4.3465,0;1.7367,3.7685,0;2.6125,1.5125,0;-.8675,1.5063,0;-4.3343,2.1991,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,3.2685,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;4.0362,2.933,0;3.7723,2.214,0;2.5302,3.7042,0;3.285,3.8343,0;-3.104,1.5927,0;-2.7815,1.0362,0;-2.0605,.623,0;-1.4184,.623,0;-.3834,2.428,0;-.7077,2.9821,0;2.1233,2.6011,0;-2.7844,2.9755,0;-1.0131,4.6763,0;-.2445,4.0366,0;-.3089,4.7407,0;-2.4984,4.6698,0;-3.2613,4.0232,0;-3.2031,4.728,0;1.4867,4.2015,0;1.9867,3.3355,0;2.1697,4.0185,0;-4.4221,2.6913,0;-4.2465,1.7068,0;-4.8266,2.1112,0;

Duplicates CHEMBL5189170_p7;CHEMBL5204611_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189170_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189170_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189170_p7.sdf

Formula	C₂₁H₂₆FN₃O₄
MW	403.45
InChIKey	PMBHAWNZPPNADR-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	2.0941
PSA	99.41
MR	113.147
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.29453
PM7_Total_Energy_ev	-5130.61071
PM7_Electronic_Energy_ev	-44467.66644
PM7_Dipole_Debye	54.03411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.523
PM7_LUMO_Energy_ev	-2.012
PM7_COSMO_Area_square_ang	381.43
PM7_COSMO_Volue_cubic_ang	480.24
PM7_Electron_Affinity_ev	2.012
PM7_Ionization_Energy_ev	6.523
PM7_Energy_Gap_ev	4.511
PM7_Global_Hardness_ev	2.2555
PM7_Global_Softness_ev	0.44336067390822437
PM7_Chemical_Potential_ev	-4.2675
PM7_Electronigativity_ev	4.2675
PM7_Back_Donation_Energy_ev	-0.563875
PM7_Electrophilicity_ev	4.037143925958768
OPENEYE_Name	7-[(1~{R},4~{R})-4-azaniumyl-3,3-dimethyl-1-piperidyl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylate
SMILES	c1c2c(c(c(c1F)N3CCC(C(C3)(C)C)[NH3+])OC)n(cc(c2=O)C(=O)[O-])C4CC4
Canonical_SMILES	COc1c(N2CC[C@H](C(C2)(C)C)[NH3+])c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C21H26FN3O4/c1-21(2)10-24(7-6-15(21)23)17-14(22)8-12-16(19(17)29-3)25(11-4-5-11)9-13(18(12)26)20(27)28/h8-9,11,15H,4-7,10,23H2,1-3H3,(H,27,28)/f/h23H
InChI_3D	1S/C21H26FN3O4/c1-21(2)10-24(7-6-15(21)23)17-14(22)8-12-16(19(17)29-3)25(11-4-5-11)9-13(18(12)26)20(27)28/h8-9,11,15H,4-7,10,23H2,1-3H3,(H,27,28)/p+1/t15-/m1/s1
AuxInfo	1/1/N:19,20,21,11,12,13,14,1,7,15,16,2,9,6,17,3,4,8,5,10,18,29,24,23,22,25,26,27,28/E:(1,2)(4,5)(27,28)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;s13;;s11s12;s13;s15s17;s18;s18;;s3s7s16;s4s14s15;s17;d8;d10;s10;s5s21;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s24;s24;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6025,2.6843,0;2.9622,3.4525,0;-2.6115,1.5063,0;-1.7395,1.0063,0;-.8764,2.5114,0;2.6154,2.5125,0;-2.6115,2.5064,0;-1.7484,3.0115,0;-.6288,4.3564,0;-2.8799,4.3465,0;1.7367,3.7685,0;2.6125,1.5125,0;-.8675,1.5063,0;-4.3343,2.1991,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,3.2685,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;4.0362,2.933,0;3.7723,2.214,0;2.5302,3.7042,0;3.285,3.8343,0;-3.104,1.5927,0;-2.7815,1.0362,0;-2.0605,.623,0;-1.4184,.623,0;-.3834,2.428,0;-.7077,2.9821,0;2.1233,2.6011,0;-2.7844,2.9755,0;-1.0131,4.6763,0;-.2445,4.0366,0;-.3089,4.7407,0;-2.4984,4.6698,0;-3.2613,4.0232,0;-3.2031,4.728,0;1.4867,4.2015,0;1.9867,3.3355,0;2.1697,4.0185,0;-4.4221,2.6913,0;-4.2465,1.7068,0;-4.8266,2.1112,0;
Duplicates	CHEMBL5189170_p7;CHEMBL5204611_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189170_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189170_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189170_p7.sdf