CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109132_p7 (9789)

Formula C₂₀H₂₂FN₃O₃

MW 371.41

InChIKey SQBJAHAACMVOOI-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 3

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 0.15

logP 2.6988

PSA 66.98

MR 110.25

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.42695

PM7_Total_Energy_ev -4658.12974

PM7_Electronic_Energy_ev -36820.93014

PM7_Dipole_Debye 46.95709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.677

PM7_LUMO_Energy_ev -2.467

PM7_COSMO_Area_square_ang 379.01

PM7_COSMO_Volue_cubic_ang 442.74

PM7_Electron_Affinity_ev 2.467

PM7_Ionization_Energy_ev 6.677

PM7_Energy_Gap_ev 4.21

PM7_Global_Hardness_ev 2.105

PM7_Global_Softness_ev 0.4750593824228028

PM7_Chemical_Potential_ev -4.572

PM7_Electronigativity_ev 4.572

PM7_Back_Donation_Energy_ev -0.52625

PM7_Electrophilicity_ev 4.965126840855107

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

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

Canonical_SMILES C=CC[NH+]1CCN(CC1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)C1CC1

InChI 1/C20H22FN3O3/c1-2-5-22-6-8-23(9-7-22)18-11-17-14(10-16(18)21)19(25)15(20(26)27)12-24(17)13-3-4-13/h2,10-13H,1,3-9H2,(H,26,27)/f/h22H

InChI_3D 1S/C20H22FN3O3/c1-2-5-22-6-8-23(9-7-22)18-11-17-14(10-16(18)21)19(25)15(20(26)27)12-24(17)13-3-4-13/h2,10-13H,1,3-9H2,(H,26,27)/p+1

AuxInfo 1/1/N:10,11,13,14,20,17,18,15,16,1,2,7,19,3,9,6,4,5,8,12,27,23,22,21,24,25,26/E:(3,4)(6,7)(8,9)(26,27)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNN+OOO-FHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;;d10;s9;;s13;;;s15;s16;s13s14;s11;s4s7s19;s5s15s16;s17s18s20;d8;d12;s12;s6;s1;s2;s7;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;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;-5.9637,2.7784,0;-5.3172,2.0155,0;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;-4.3333,2.194,0;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;-6.4557,2.6892,0;-5.795,3.2491,0;-5.4859,1.5448,0;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;-4.4225,2.6859,0;-4.244,1.702,0;-2.7829,2.9759,0;

Duplicates CHEMBL109132_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109132_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109132_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109132_p7.sdf

Formula	C₂₀H₂₂FN₃O₃
MW	371.41
InChIKey	SQBJAHAACMVOOI-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	3
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	0.15
logP	2.6988
PSA	66.98
MR	110.25
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.42695
PM7_Total_Energy_ev	-4658.12974
PM7_Electronic_Energy_ev	-36820.93014
PM7_Dipole_Debye	46.95709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.677
PM7_LUMO_Energy_ev	-2.467
PM7_COSMO_Area_square_ang	379.01
PM7_COSMO_Volue_cubic_ang	442.74
PM7_Electron_Affinity_ev	2.467
PM7_Ionization_Energy_ev	6.677
PM7_Energy_Gap_ev	4.21
PM7_Global_Hardness_ev	2.105
PM7_Global_Softness_ev	0.4750593824228028
PM7_Chemical_Potential_ev	-4.572
PM7_Electronigativity_ev	4.572
PM7_Back_Donation_Energy_ev	-0.52625
PM7_Electrophilicity_ev	4.965126840855107
OPENEYE_Name	7-(4-allylpiperazin-4-ium-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylate
SMILES	c1c2c(cc(c1F)N3CC[NH+](CC3)CC=C)n(cc(c2=O)C(=O)[O-])C4CC4
Canonical_SMILES	C=CC[NH+]1CCN(CC1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)C1CC1
InChI	1/C20H22FN3O3/c1-2-5-22-6-8-23(9-7-22)18-11-17-14(10-16(18)21)19(25)15(20(26)27)12-24(17)13-3-4-13/h2,10-13H,1,3-9H2,(H,26,27)/f/h22H
InChI_3D	1S/C20H22FN3O3/c1-2-5-22-6-8-23(9-7-22)18-11-17-14(10-16(18)21)19(25)15(20(26)27)12-24(17)13-3-4-13/h2,10-13H,1,3-9H2,(H,26,27)/p+1
AuxInfo	1/1/N:10,11,13,14,20,17,18,15,16,1,2,7,19,3,9,6,4,5,8,12,27,23,22,21,24,25,26/E:(3,4)(6,7)(8,9)(26,27)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNN+OOO-FHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;;d10;s9;;s13;;;s15;s16;s13s14;s11;s4s7s19;s5s15s16;s17s18s20;d8;d12;s12;s6;s1;s2;s7;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;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;-5.9637,2.7784,0;-5.3172,2.0155,0;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;-4.3333,2.194,0;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;-6.4557,2.6892,0;-5.795,3.2491,0;-5.4859,1.5448,0;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;-4.4225,2.6859,0;-4.244,1.702,0;-2.7829,2.9759,0;
Duplicates	CHEMBL109132_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109132_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109132_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109132_p7.sdf