CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198009_p7 (2540913)

Formula C₂₆H₂₈FN₃O₄S

MW 497.58

InChIKey MCLJXUSOVKEJPY-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 3.7948

PSA 109.47

MR 142.107

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.07322

PM7_Total_Energy_ev -5951.71496

PM7_Electronic_Energy_ev -53004.57598

PM7_Dipole_Debye 16.21007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -1.644

PM7_COSMO_Area_square_ang 491.24

PM7_COSMO_Volue_cubic_ang 588.8

PM7_Electron_Affinity_ev 1.644

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 7.208

PM7_Global_Hardness_ev 3.604

PM7_Global_Softness_ev 0.27746947835738067

PM7_Chemical_Potential_ev -5.248

PM7_Electronigativity_ev 5.248

PM7_Back_Donation_Energy_ev -0.901

PM7_Electrophilicity_ev 3.8209633740288567

OPENEYE_Name (1~{S},2~{R})-1-[3-(3-fluoro-6-methoxy-4-quinolyl)propyl]-4-(2-phenylsulfanylacetyl)piperazin-1-ium-2-carboxylate

SMILES c1ccc(cc1)SCC(=O)N2CC[NH+](C(C2)C(=O)[O-])CCCc3c4cc(ccc4ncc3F)OC

Canonical_SMILES COc1ccc2c(c1)c(CCC[N@H+]1CCN(C[C@@H]1C(=O)O)C(=O)CSc1ccccc1)c(cn2)F

InChI 1/C26H28FN3O4S/c1-34-18-9-10-23-21(14-18)20(22(27)15-28-23)8-5-11-29-12-13-30(16-24(29)26(32)33)25(31)17-35-19-6-3-2-4-7-19/h2-4,6-7,9-10,14-15,24H,5,8,11-13,16-17H2,1H3,(H,32,33)/f/h29H

InChI_3D 1S/C26H28FN3O4S/c1-34-18-9-10-23-21(14-18)20(22(27)15-28-23)8-5-11-29-12-13-30(16-24(29)26(32)33)25(31)17-35-19-6-3-2-4-7-19/h2-4,6-7,9-10,14-15,24H,5,8,11-13,16-17H2,1H3,(H,32,33)/p+1/t24-/m1/s1

AuxInfo 1/1/N:22,1,2,3,25,6,7,23,5,4,26,19,18,8,9,20,24,13,15,11,10,14,12,21,17,16,34,27,29,28,31,30,32,33,35/E:(3,4)(6,7)(32,33)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s8;d10;s4s10;s5d8;d9s11;d6s7;;;;s18;;s16s20;;s11;s17;s23;s25;s9d12;s17s18s20;s19s21s26;d16;d17;s16;s13s22;s14;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:-2.3501,-4.348,0;-1.366,-4.5262,0;-3.0008,-5.1074,0;.8707,1.5185,0;0,1.0089,0;-1.0293,-5.4733,0;-2.6641,-6.0545,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;;3.4805,-.0073,0;-1.6767,-6.2423,0;4.0208,-7.5552,0;.6253,-7.5466,0;.9362,-5.8441,0;1.588,-5.079,0;2.2567,-6.9691,0;2.9086,-6.2041,0;-1.732,-.0025,0;2.5983,-1.5053,0;-.3582,-7.3656,0;2.5927,-2.5053,0;2.5872,-3.5053,0;2.6125,1.5125,0;1.2738,-6.7854,0;2.5774,-5.2552,0;3.6699,-8.4916,0;.9602,-8.4888,0;5.0072,-7.3908,0;-.8653,-.5013,0;4.3437,-.5122,0;-1.3417,-7.1845,0;-2.5175,-3.8769,0;-1.0423,-4.1451,0;-3.4924,-5.0161,0;.8707,2.0185,0;-.4338,1.2576,0;-.5373,-5.5624,0;-2.9895,-6.4341,0;.8712,-.9993,0;3.9191,1.2491,0;.5018,-6.0916,0;.6173,-5.459,0;1.1564,-4.8266,0;1.7608,-4.6098,0;2.6876,-7.2228,0;2.0813,-7.4374,0;3.3444,-5.959,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;3.0983,-1.5081,0;2.0983,-1.5025,0;-.4487,-7.8573,0;-.2677,-6.8738,0;3.0927,-2.5081,0;2.0928,-2.5025,0;3.0872,-3.508,0;2.0872,-3.5025,0;3.0706,-5.173,0;

Duplicates CHEMBL5198009_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198009_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198009_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198009_p7.sdf

Formula	C₂₆H₂₈FN₃O₄S
MW	497.58
InChIKey	MCLJXUSOVKEJPY-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	3.7948
PSA	109.47
MR	142.107
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.07322
PM7_Total_Energy_ev	-5951.71496
PM7_Electronic_Energy_ev	-53004.57598
PM7_Dipole_Debye	16.21007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-1.644
PM7_COSMO_Area_square_ang	491.24
PM7_COSMO_Volue_cubic_ang	588.8
PM7_Electron_Affinity_ev	1.644
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	7.208
PM7_Global_Hardness_ev	3.604
PM7_Global_Softness_ev	0.27746947835738067
PM7_Chemical_Potential_ev	-5.248
PM7_Electronigativity_ev	5.248
PM7_Back_Donation_Energy_ev	-0.901
PM7_Electrophilicity_ev	3.8209633740288567
OPENEYE_Name	(1~{S},2~{R})-1-[3-(3-fluoro-6-methoxy-4-quinolyl)propyl]-4-(2-phenylsulfanylacetyl)piperazin-1-ium-2-carboxylate
SMILES	c1ccc(cc1)SCC(=O)N2CC[NH+](C(C2)C(=O)[O-])CCCc3c4cc(ccc4ncc3F)OC
Canonical_SMILES	COc1ccc2c(c1)c(CCC[N@H+]1CCN(C[C@@H]1C(=O)O)C(=O)CSc1ccccc1)c(cn2)F
InChI	1/C26H28FN3O4S/c1-34-18-9-10-23-21(14-18)20(22(27)15-28-23)8-5-11-29-12-13-30(16-24(29)26(32)33)25(31)17-35-19-6-3-2-4-7-19/h2-4,6-7,9-10,14-15,24H,5,8,11-13,16-17H2,1H3,(H,32,33)/f/h29H
InChI_3D	1S/C26H28FN3O4S/c1-34-18-9-10-23-21(14-18)20(22(27)15-28-23)8-5-11-29-12-13-30(16-24(29)26(32)33)25(31)17-35-19-6-3-2-4-7-19/h2-4,6-7,9-10,14-15,24H,5,8,11-13,16-17H2,1H3,(H,32,33)/p+1/t24-/m1/s1
AuxInfo	1/1/N:22,1,2,3,25,6,7,23,5,4,26,19,18,8,9,20,24,13,15,11,10,14,12,21,17,16,34,27,29,28,31,30,32,33,35/E:(3,4)(6,7)(32,33)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s8;d10;s4s10;s5d8;d9s11;d6s7;;;;s18;;s16s20;;s11;s17;s23;s25;s9d12;s17s18s20;s19s21s26;d16;d17;s16;s13s22;s14;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:-2.3501,-4.348,0;-1.366,-4.5262,0;-3.0008,-5.1074,0;.8707,1.5185,0;0,1.0089,0;-1.0293,-5.4733,0;-2.6641,-6.0545,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;;3.4805,-.0073,0;-1.6767,-6.2423,0;4.0208,-7.5552,0;.6253,-7.5466,0;.9362,-5.8441,0;1.588,-5.079,0;2.2567,-6.9691,0;2.9086,-6.2041,0;-1.732,-.0025,0;2.5983,-1.5053,0;-.3582,-7.3656,0;2.5927,-2.5053,0;2.5872,-3.5053,0;2.6125,1.5125,0;1.2738,-6.7854,0;2.5774,-5.2552,0;3.6699,-8.4916,0;.9602,-8.4888,0;5.0072,-7.3908,0;-.8653,-.5013,0;4.3437,-.5122,0;-1.3417,-7.1845,0;-2.5175,-3.8769,0;-1.0423,-4.1451,0;-3.4924,-5.0161,0;.8707,2.0185,0;-.4338,1.2576,0;-.5373,-5.5624,0;-2.9895,-6.4341,0;.8712,-.9993,0;3.9191,1.2491,0;.5018,-6.0916,0;.6173,-5.459,0;1.1564,-4.8266,0;1.7608,-4.6098,0;2.6876,-7.2228,0;2.0813,-7.4374,0;3.3444,-5.959,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;3.0983,-1.5081,0;2.0983,-1.5025,0;-.4487,-7.8573,0;-.2677,-6.8738,0;3.0927,-2.5081,0;2.0928,-2.5025,0;3.0872,-3.508,0;2.0872,-3.5025,0;3.0706,-5.173,0;
Duplicates	CHEMBL5198009_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198009_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198009_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198009_p7.sdf