CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104170_p7 (4314)

Formula C₂₆H₂₉F₃N₄O₅

MW 534.54

InChIKey KSWXJPLKLVZJIR-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.82

logP 2.0499

PSA 88.68

MR 144.546

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.06086

PM7_Total_Energy_ev -7198.32021

PM7_Electronic_Energy_ev -67146.2958

PM7_Dipole_Debye 31.9681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.329

PM7_LUMO_Energy_ev -1.948

PM7_COSMO_Area_square_ang 477.84

PM7_COSMO_Volue_cubic_ang 602.2

PM7_Electron_Affinity_ev 1.948

PM7_Ionization_Energy_ev 7.329

PM7_Energy_Gap_ev 5.381

PM7_Global_Hardness_ev 2.6905

PM7_Global_Softness_ev 0.3716781267422412

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -0.672625

PM7_Electrophilicity_ev 3.998454237130645

OPENEYE_Name 8-(difluoromethoxy)-1-[2-(dimethylammonio)ethyl]-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-quinoline-3-carboxylate

SMILES c1ccc(c(c1)N2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4CC[NH+](C)C)C(=O)[O-])OC(F)F)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)c1c(F)cc2c(c1OC(F)F)n(CC[NH+](C)C)cc(c2=O)C(=O)O

InChI 1/C26H29F3N4O5/c1-30(2)8-9-33-15-17(25(35)36)23(34)16-14-18(27)22(24(21(16)33)38-26(28)29)32-12-10-31(11-13-32)19-6-4-5-7-20(19)37-3/h4-7,14-15,26H,8-13H2,1-3H3,(H,35,36)/f/h30H

InChI_3D 1S/C26H29F3N4O5/c1-30(2)8-9-33-15-17(25(35)36)23(34)16-14-18(27)22(24(21(16)33)38-26(28)29)32-12-10-31(11-13-32)19-6-4-5-7-20(19)37-3/h4-7,14-15,26H,8-13H2,1-3H3,(H,35,36)/p+1

AuxInfo 1/1/N:21,22,23,1,2,3,4,25,24,17,18,19,20,5,13,6,15,12,7,10,8,9,14,11,16,26,36,37,38,30,28,29,27,31,32,33,34,35/E:(1,2)(10,11)(12,13)(28,29)(35,36)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOO-OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s6;;d4s7;d8s9;s5d9;;s6;d13s14;s15;;;s17;s18;;;;;s24;;s8s13s24;s7s17s18;s9s19s20;s21s22s25;d14;d16;s16;s10s23;s11s26;s12;s26;s26;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s30;/rC:-5.8646,3.3664,0;-5.8734,4.3664,0;-4.997,2.869,0;-5.0059,4.8742,0;.8707,-.4993,0;1.7371,0,0;-4.1295,3.3768,0;1.7414,1.0089,0;0,1.0089,0;-4.1295,4.3819,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.3988,3.3843,0;-3.2618,1.8794,0;-1.5269,2.8843,0;-2.3899,1.3794,0;3.6212,4.5096,0;2.6242,5.5125,0;-3.2724,5.887,0;2.6154,2.5125,0;2.6183,3.5125,0;.0047,3.0185,0;2.6125,1.5125,0;-3.262,2.8793,0;-1.5181,1.8794,0;2.6212,4.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-3.2664,4.887,0;.8707,2.5185,0;-.8653,-.5013,0;-.4953,2.1525,0;.5047,3.8845,0;-6.2961,3.1139,0;-6.3082,4.6132,0;-4.9948,2.369,0;-5.0103,5.3742,0;.8712,-.9993,0;3.9191,1.2491,0;-2.7221,3.7658,0;-2.0789,3.7686,0;-3.4318,1.4092,0;-3.7543,1.9656,0;-1.3582,3.355,0;-1.0339,2.8009,0;-2.0688,.9961,0;-2.7109,.996,0;3.6198,4.0096,0;3.6227,5.0096,0;4.1212,4.5081,0;3.1242,5.511,0;2.1242,5.5139,0;2.6256,6.0125,0;-3.7723,5.8841,0;-2.7724,5.89,0;-3.2753,6.387,0;2.1154,2.514,0;3.1154,2.511,0;2.1183,3.5139,0;3.1183,3.511,0;-.4283,3.2685,0;2.1212,4.5139,0;

Duplicates CHEMBL104170_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104170_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104170_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104170_p7.sdf

Formula	C₂₆H₂₉F₃N₄O₅
MW	534.54
InChIKey	KSWXJPLKLVZJIR-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.82
logP	2.0499
PSA	88.68
MR	144.546
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.06086
PM7_Total_Energy_ev	-7198.32021
PM7_Electronic_Energy_ev	-67146.2958
PM7_Dipole_Debye	31.9681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.329
PM7_LUMO_Energy_ev	-1.948
PM7_COSMO_Area_square_ang	477.84
PM7_COSMO_Volue_cubic_ang	602.2
PM7_Electron_Affinity_ev	1.948
PM7_Ionization_Energy_ev	7.329
PM7_Energy_Gap_ev	5.381
PM7_Global_Hardness_ev	2.6905
PM7_Global_Softness_ev	0.3716781267422412
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-0.672625
PM7_Electrophilicity_ev	3.998454237130645
OPENEYE_Name	8-(difluoromethoxy)-1-[2-(dimethylammonio)ethyl]-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-quinoline-3-carboxylate
SMILES	c1ccc(c(c1)N2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4CC[NH+](C)C)C(=O)[O-])OC(F)F)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)c1c(F)cc2c(c1OC(F)F)n(CC[NH+](C)C)cc(c2=O)C(=O)O
InChI	1/C26H29F3N4O5/c1-30(2)8-9-33-15-17(25(35)36)23(34)16-14-18(27)22(24(21(16)33)38-26(28)29)32-12-10-31(11-13-32)19-6-4-5-7-20(19)37-3/h4-7,14-15,26H,8-13H2,1-3H3,(H,35,36)/f/h30H
InChI_3D	1S/C26H29F3N4O5/c1-30(2)8-9-33-15-17(25(35)36)23(34)16-14-18(27)22(24(21(16)33)38-26(28)29)32-12-10-31(11-13-32)19-6-4-5-7-20(19)37-3/h4-7,14-15,26H,8-13H2,1-3H3,(H,35,36)/p+1
AuxInfo	1/1/N:21,22,23,1,2,3,4,25,24,17,18,19,20,5,13,6,15,12,7,10,8,9,14,11,16,26,36,37,38,30,28,29,27,31,32,33,34,35/E:(1,2)(10,11)(12,13)(28,29)(35,36)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOO-OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s6;;d4s7;d8s9;s5d9;;s6;d13s14;s15;;;s17;s18;;;;;s24;;s8s13s24;s7s17s18;s9s19s20;s21s22s25;d14;d16;s16;s10s23;s11s26;s12;s26;s26;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s30;/rC:-5.8646,3.3664,0;-5.8734,4.3664,0;-4.997,2.869,0;-5.0059,4.8742,0;.8707,-.4993,0;1.7371,0,0;-4.1295,3.3768,0;1.7414,1.0089,0;0,1.0089,0;-4.1295,4.3819,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.3988,3.3843,0;-3.2618,1.8794,0;-1.5269,2.8843,0;-2.3899,1.3794,0;3.6212,4.5096,0;2.6242,5.5125,0;-3.2724,5.887,0;2.6154,2.5125,0;2.6183,3.5125,0;.0047,3.0185,0;2.6125,1.5125,0;-3.262,2.8793,0;-1.5181,1.8794,0;2.6212,4.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-3.2664,4.887,0;.8707,2.5185,0;-.8653,-.5013,0;-.4953,2.1525,0;.5047,3.8845,0;-6.2961,3.1139,0;-6.3082,4.6132,0;-4.9948,2.369,0;-5.0103,5.3742,0;.8712,-.9993,0;3.9191,1.2491,0;-2.7221,3.7658,0;-2.0789,3.7686,0;-3.4318,1.4092,0;-3.7543,1.9656,0;-1.3582,3.355,0;-1.0339,2.8009,0;-2.0688,.9961,0;-2.7109,.996,0;3.6198,4.0096,0;3.6227,5.0096,0;4.1212,4.5081,0;3.1242,5.511,0;2.1242,5.5139,0;2.6256,6.0125,0;-3.7723,5.8841,0;-2.7724,5.89,0;-3.2753,6.387,0;2.1154,2.514,0;3.1154,2.511,0;2.1183,3.5139,0;3.1183,3.511,0;-.4283,3.2685,0;2.1212,4.5139,0;
Duplicates	CHEMBL104170_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104170_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104170_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104170_p7.sdf