CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110781_p7 (11666)

Formula C₂₀H₂₂FN₃O₃

MW 371.41

InChIKey QZVSAKBNYDQTJU-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

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 -0.01

logP 2.6752

PSA 66.98

MR 108.61

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.4536

PM7_Total_Energy_ev -4657.83401

PM7_Electronic_Energy_ev -36931.37824

PM7_Dipole_Debye 47.29467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.677

PM7_LUMO_Energy_ev -2.208

PM7_COSMO_Area_square_ang 375.3

PM7_COSMO_Volue_cubic_ang 438.88

PM7_Electron_Affinity_ev 2.208

PM7_Ionization_Energy_ev 6.677

PM7_Energy_Gap_ev 4.469

PM7_Global_Hardness_ev 2.2345

PM7_Global_Softness_ev 0.44752741105392707

PM7_Chemical_Potential_ev -4.4425

PM7_Electronigativity_ev 4.4425

PM7_Back_Donation_Energy_ev -0.558625

PM7_Electrophilicity_ev 4.416157138062206

OPENEYE_Name 1-cyclopropyl-7-(4-cyclopropylpiperazin-4-ium-1-yl)-6-fluoro-4-oxo-quinoline-3-carboxylate

SMILES c1c2c(cc(c1F)N3CC[NH+](CC3)C4CC4)n(cc(c2=O)C(=O)[O-])C5CC5

Canonical_SMILES Fc1cc2c(cc1N1CC[NH+](CC1)C1CC1)n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C20H22FN3O3/c21-16-9-14-17(24(13-3-4-13)11-15(19(14)25)20(26)27)10-18(16)23-7-5-22(6-8-23)12-1-2-12/h9-13H,1-8H2,(H,26,27)/f/h22H

InChI_3D 1S/C20H22FN3O3/c21-16-9-14-17(24(13-3-4-13)11-15(19(14)25)20(26)27)10-18(16)23-7-5-22(6-8-23)12-1-2-12/h9-13H,1-8H2,(H,26,27)/p+1

AuxInfo 1/1/N:13,14,11,12,17,18,15,16,1,2,7,20,19,3,9,6,4,5,8,10,27,23,22,21,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(26,27)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNN+OOO-FHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;;s13;;;s15;s16;s11s12;s13s14;s4s7s19;s5s15s16;s17s18s20;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;/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;-4.6812,3.1335,0;-5.3205,2.3646,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;-4.3333,2.194,0;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;-5.0045,3.5149,0;-4.2495,3.3858,0;-5.4897,1.8941,0;-5.7546,2.6127,0;-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;-4.3312,1.694,0;-2.7829,2.9759,0;

Duplicates CHEMBL110781_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110781_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110781_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110781_p7.sdf

Formula	C₂₀H₂₂FN₃O₃
MW	371.41
InChIKey	QZVSAKBNYDQTJU-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
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	-0.01
logP	2.6752
PSA	66.98
MR	108.61
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.4536
PM7_Total_Energy_ev	-4657.83401
PM7_Electronic_Energy_ev	-36931.37824
PM7_Dipole_Debye	47.29467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.677
PM7_LUMO_Energy_ev	-2.208
PM7_COSMO_Area_square_ang	375.3
PM7_COSMO_Volue_cubic_ang	438.88
PM7_Electron_Affinity_ev	2.208
PM7_Ionization_Energy_ev	6.677
PM7_Energy_Gap_ev	4.469
PM7_Global_Hardness_ev	2.2345
PM7_Global_Softness_ev	0.44752741105392707
PM7_Chemical_Potential_ev	-4.4425
PM7_Electronigativity_ev	4.4425
PM7_Back_Donation_Energy_ev	-0.558625
PM7_Electrophilicity_ev	4.416157138062206
OPENEYE_Name	1-cyclopropyl-7-(4-cyclopropylpiperazin-4-ium-1-yl)-6-fluoro-4-oxo-quinoline-3-carboxylate
SMILES	c1c2c(cc(c1F)N3CC[NH+](CC3)C4CC4)n(cc(c2=O)C(=O)[O-])C5CC5
Canonical_SMILES	Fc1cc2c(cc1N1CC[NH+](CC1)C1CC1)n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C20H22FN3O3/c21-16-9-14-17(24(13-3-4-13)11-15(19(14)25)20(26)27)10-18(16)23-7-5-22(6-8-23)12-1-2-12/h9-13H,1-8H2,(H,26,27)/f/h22H
InChI_3D	1S/C20H22FN3O3/c21-16-9-14-17(24(13-3-4-13)11-15(19(14)25)20(26)27)10-18(16)23-7-5-22(6-8-23)12-1-2-12/h9-13H,1-8H2,(H,26,27)/p+1
AuxInfo	1/1/N:13,14,11,12,17,18,15,16,1,2,7,20,19,3,9,6,4,5,8,10,27,23,22,21,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(26,27)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNN+OOO-FHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;;s13;;;s15;s16;s11s12;s13s14;s4s7s19;s5s15s16;s17s18s20;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;/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;-4.6812,3.1335,0;-5.3205,2.3646,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;-4.3333,2.194,0;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;-5.0045,3.5149,0;-4.2495,3.3858,0;-5.4897,1.8941,0;-5.7546,2.6127,0;-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;-4.3312,1.694,0;-2.7829,2.9759,0;
Duplicates	CHEMBL110781_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110781_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110781_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110781_p7.sdf