CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108986_p0 (9622)

Formula C₂₁H₂₆FN₃O₃

MW 387.45

InChIKey WUCSGFJKBKAOEP-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

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 0.38

logP 3.0971

PSA 65.78

MR 114.606

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.28191

PM7_Total_Energy_ev -4839.32197

PM7_Electronic_Energy_ev -39543.56287

PM7_Dipole_Debye 9.28476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 396.57

PM7_COSMO_Volue_cubic_ang 465.42

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 7.78

PM7_Global_Hardness_ev 3.89

PM7_Global_Softness_ev 0.2570694087403599

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -0.9725

PM7_Electrophilicity_ev 2.725710154241645

OPENEYE_Name 7-(4-~{tert}-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

SMILES c1c2c(cc(c1F)N3CCN(CC3)C(C)(C)C)n(cc(c2=O)C(=O)O)C4CC4

Canonical_SMILES Fc1cc2c(cc1N1CCN(CC1)C(C)(C)C)n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C21H26FN3O3/c1-21(2,3)24-8-6-23(7-9-24)18-11-17-14(10-16(18)22)19(26)15(20(27)28)12-25(17)13-4-5-13/h10-13H,4-9H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C21H26FN3O3/c1-21(2,3)24-8-6-23(7-9-24)18-11-17-14(10-16(18)22)19(26)15(20(27)28)12-25(17)13-4-5-13/h10-13H,4-9H2,1-3H3,(H,27,28)

AuxInfo 1/1/N:18,19,20,11,12,13,14,15,16,1,2,7,17,3,9,6,4,5,8,10,21,28,23,24,22,25,26,27/E:(1,2,3)(4,5)(6,7)(8,9)(27,28)/F:18,19,20,11,12,13,14,15,16,1,2,7,17,3,9,6,4,5,8,10,21,28,23,24,22,25,27,26/E:(1,2,3)(4,5)(6,7)(8,9)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;;;s13;s14;s11s12;;;;s18s19s20;s4s7s17;s5s13s14;s15s16s21;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;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;3.6046,3.4343,0;2.9644,4.2025,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;-4.997,3.8742,0;-4.6269,2.5093,0;-3.6321,4.2443,0;-4.1295,3.3768,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1255,3.3511,0;-4.7483,4.308,0;-5.2457,3.4405,0;-5.4307,4.1229,0;-5.0607,2.758,0;-4.1932,2.2606,0;-4.8756,2.0755,0;-3.1983,3.9956,0;-4.0658,4.493,0;-3.3833,4.678,0;5.6441,-.2695,0;

Duplicates CHEMBL108986_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108986_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108986_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108986_p0.sdf

Formula	C₂₁H₂₆FN₃O₃
MW	387.45
InChIKey	WUCSGFJKBKAOEP-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
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	0.38
logP	3.0971
PSA	65.78
MR	114.606
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.28191
PM7_Total_Energy_ev	-4839.32197
PM7_Electronic_Energy_ev	-39543.56287
PM7_Dipole_Debye	9.28476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	396.57
PM7_COSMO_Volue_cubic_ang	465.42
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	7.78
PM7_Global_Hardness_ev	3.89
PM7_Global_Softness_ev	0.2570694087403599
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-0.9725
PM7_Electrophilicity_ev	2.725710154241645
OPENEYE_Name	7-(4-~{tert}-butylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3CCN(CC3)C(C)(C)C)n(cc(c2=O)C(=O)O)C4CC4
Canonical_SMILES	Fc1cc2c(cc1N1CCN(CC1)C(C)(C)C)n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C21H26FN3O3/c1-21(2,3)24-8-6-23(7-9-24)18-11-17-14(10-16(18)22)19(26)15(20(27)28)12-25(17)13-4-5-13/h10-13H,4-9H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C21H26FN3O3/c1-21(2,3)24-8-6-23(7-9-24)18-11-17-14(10-16(18)22)19(26)15(20(27)28)12-25(17)13-4-5-13/h10-13H,4-9H2,1-3H3,(H,27,28)
AuxInfo	1/1/N:18,19,20,11,12,13,14,15,16,1,2,7,17,3,9,6,4,5,8,10,21,28,23,24,22,25,26,27/E:(1,2,3)(4,5)(6,7)(8,9)(27,28)/F:18,19,20,11,12,13,14,15,16,1,2,7,17,3,9,6,4,5,8,10,21,28,23,24,22,25,27,26/E:(1,2,3)(4,5)(6,7)(8,9)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;;;s13;s14;s11s12;;;;s18s19s20;s4s7s17;s5s13s14;s15s16s21;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;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;3.6046,3.4343,0;2.9644,4.2025,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;-4.997,3.8742,0;-4.6269,2.5093,0;-3.6321,4.2443,0;-4.1295,3.3768,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1255,3.3511,0;-4.7483,4.308,0;-5.2457,3.4405,0;-5.4307,4.1229,0;-5.0607,2.758,0;-4.1932,2.2606,0;-4.8756,2.0755,0;-3.1983,3.9956,0;-4.0658,4.493,0;-3.3833,4.678,0;5.6441,-.2695,0;
Duplicates	CHEMBL108986_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108986_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108986_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108986_p0.sdf