CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108513_p7 (9108)

Formula C₂₁H₂₆FN₃O₆

MW 435.45

InChIKey TZHUZTWTURULJX-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.76

logP 0.2285

PSA 127.67

MR 119.054

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.77683

PM7_Total_Energy_ev -5720.88674

PM7_Electronic_Energy_ev -48257.57595

PM7_Dipole_Debye 45.87114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.699

PM7_LUMO_Energy_ev -2.459

PM7_COSMO_Area_square_ang 415.35

PM7_COSMO_Volue_cubic_ang 502.35

PM7_Electron_Affinity_ev 2.459

PM7_Ionization_Energy_ev 6.699

PM7_Energy_Gap_ev 4.24

PM7_Global_Hardness_ev 2.12

PM7_Global_Softness_ev 0.4716981132075472

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -0.53

PM7_Electrophilicity_ev 4.945104009433963

OPENEYE_Name 1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]piperazin-4-ium-1-yl]-4-oxo-quinoline-3-carboxylate

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

Canonical_SMILES OCC([NH+]1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O)(CO)CO

InChI 1/C21H26FN3O6/c22-16-7-14-17(25(13-1-2-13)9-15(19(14)29)20(30)31)8-18(16)23-3-5-24(6-4-23)21(10-26,11-27)12-28/h7-9,13,26-28H,1-6,10-12H2,(H,30,31)/f/h24H

InChI_3D 1S/C21H26FN3O6/c22-16-7-14-17(25(13-1-2-13)9-15(19(14)29)20(30)31)8-18(16)23-3-5-24(6-4-23)21(10-26,11-27)12-28/h7-9,13,26-28H,1-6,10-12H2,(H,30,31)/p+1

AuxInfo 1/1/N:11,12,13,14,15,16,1,2,7,18,19,20,17,3,9,6,4,5,8,10,21,31,23,24,22,28,29,30,25,26,27/E:(1,2)(3,4)(5,6)(10,11,12)(26,27,28)(30,31)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;;;s13;s14;s11s12;;;;s18s19s20;s4s7s17;s5s13s14;s15s16s21;d8;d10;s10;s18;s19;s20;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s28;s29;s30;s24;/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;-5.3172,2.0155,0;-4.5117,3.1779,0;-4.1548,1.21,0;-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;-6.3012,1.8371,0;-4.6902,4.1619,0;-3.9763,.2261,0;-.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;-5.228,1.5235,0;-5.4064,2.5075,0;-5.0037,3.0887,0;-4.0197,3.2671,0;-4.6468,1.1208,0;-3.6628,1.2993,0;-6.4699,1.3664,0;-5.1609,4.3306,0;-4.3578,-.0972,0;-2.7829,2.9759,0;

Duplicates CHEMBL108513_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108513_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108513_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108513_p7.sdf

Formula	C₂₁H₂₆FN₃O₆
MW	435.45
InChIKey	TZHUZTWTURULJX-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.76
logP	0.2285
PSA	127.67
MR	119.054
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.77683
PM7_Total_Energy_ev	-5720.88674
PM7_Electronic_Energy_ev	-48257.57595
PM7_Dipole_Debye	45.87114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.699
PM7_LUMO_Energy_ev	-2.459
PM7_COSMO_Area_square_ang	415.35
PM7_COSMO_Volue_cubic_ang	502.35
PM7_Electron_Affinity_ev	2.459
PM7_Ionization_Energy_ev	6.699
PM7_Energy_Gap_ev	4.24
PM7_Global_Hardness_ev	2.12
PM7_Global_Softness_ev	0.4716981132075472
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-0.53
PM7_Electrophilicity_ev	4.945104009433963
OPENEYE_Name	1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]piperazin-4-ium-1-yl]-4-oxo-quinoline-3-carboxylate
SMILES	c1c2c(cc(c1F)N3CC[NH+](CC3)C(CO)(CO)CO)n(cc(c2=O)C(=O)[O-])C4CC4
Canonical_SMILES	OCC([NH+]1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O)(CO)CO
InChI	1/C21H26FN3O6/c22-16-7-14-17(25(13-1-2-13)9-15(19(14)29)20(30)31)8-18(16)23-3-5-24(6-4-23)21(10-26,11-27)12-28/h7-9,13,26-28H,1-6,10-12H2,(H,30,31)/f/h24H
InChI_3D	1S/C21H26FN3O6/c22-16-7-14-17(25(13-1-2-13)9-15(19(14)29)20(30)31)8-18(16)23-3-5-24(6-4-23)21(10-26,11-27)12-28/h7-9,13,26-28H,1-6,10-12H2,(H,30,31)/p+1
AuxInfo	1/1/N:11,12,13,14,15,16,1,2,7,18,19,20,17,3,9,6,4,5,8,10,21,31,23,24,22,28,29,30,25,26,27/E:(1,2)(3,4)(5,6)(10,11,12)(26,27,28)(30,31)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;;;s13;s14;s11s12;;;;s18s19s20;s4s7s17;s5s13s14;s15s16s21;d8;d10;s10;s18;s19;s20;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s28;s29;s30;s24;/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;-5.3172,2.0155,0;-4.5117,3.1779,0;-4.1548,1.21,0;-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;-6.3012,1.8371,0;-4.6902,4.1619,0;-3.9763,.2261,0;-.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;-5.228,1.5235,0;-5.4064,2.5075,0;-5.0037,3.0887,0;-4.0197,3.2671,0;-4.6468,1.1208,0;-3.6628,1.2993,0;-6.4699,1.3664,0;-5.1609,4.3306,0;-4.3578,-.0972,0;-2.7829,2.9759,0;
Duplicates	CHEMBL108513_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108513_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108513_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108513_p7.sdf