CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108513_p0 (9107)

Formula C₂₁H₂₆FN₃O₆

MW 435.45

InChIKey TZHUZTWTURULJX-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

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 -3.13

logP 0.0143

PSA 126.47

MR 118.092

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.62638

PM7_Total_Energy_ev -5724.05716

PM7_Electronic_Energy_ev -47211.74228

PM7_Dipole_Debye 7.06137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 422.85

PM7_COSMO_Volue_cubic_ang 501.02

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -4.7075

PM7_Electronigativity_ev 4.7075

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 2.8298501149278508

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

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

Canonical_SMILES OCC(N1CCN(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/h30H

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)

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:11,12,13,14,15,16,1,2,7,18,19,20,17,3,9,6,4,5,8,10,21,31,23,24,22,28,29,30,25,27,26/E:(1,2)(3,4)(5,6)(10,11,12)(26,27,28)/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s29;s30;/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;-5.8645,4.3717,0;-5.1244,1.6418,0;-3.1346,5.1118,0;-.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;-5.0607,2.758,0;-4.1932,2.2606,0;-3.1983,3.9956,0;-4.0658,4.493,0;5.6441,-.2695,0;-5.866,4.8716,0;-5.6243,1.6403,0;-2.6346,5.1133,0;

Duplicates CHEMBL108513_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108513_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108513_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108513_p0.sdf

Formula	C₂₁H₂₆FN₃O₆
MW	435.45
InChIKey	TZHUZTWTURULJX-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
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	-3.13
logP	0.0143
PSA	126.47
MR	118.092
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.62638
PM7_Total_Energy_ev	-5724.05716
PM7_Electronic_Energy_ev	-47211.74228
PM7_Dipole_Debye	7.06137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	422.85
PM7_COSMO_Volue_cubic_ang	501.02
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-4.7075
PM7_Electronigativity_ev	4.7075
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	2.8298501149278508
OPENEYE_Name	1-cyclopropyl-6-fluoro-7-[4-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3CCN(CC3)C(CO)(CO)CO)n(cc(c2=O)C(=O)O)C4CC4
Canonical_SMILES	OCC(N1CCN(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/h30H
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)
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:11,12,13,14,15,16,1,2,7,18,19,20,17,3,9,6,4,5,8,10,21,31,23,24,22,28,29,30,25,27,26/E:(1,2)(3,4)(5,6)(10,11,12)(26,27,28)/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s29;s30;/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;-5.8645,4.3717,0;-5.1244,1.6418,0;-3.1346,5.1118,0;-.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;-5.0607,2.758,0;-4.1932,2.2606,0;-3.1983,3.9956,0;-4.0658,4.493,0;5.6441,-.2695,0;-5.866,4.8716,0;-5.6243,1.6403,0;-2.6346,5.1133,0;
Duplicates	CHEMBL108513_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108513_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108513_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108513_p0.sdf