CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185133_p7 (2526891)

Formula C₂₅H₂₈FN₃O₃

MW 437.51

InChIKey VYFLXJGFQBSXPV-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.27

logP 3.6761

PSA 67.1

MR 130.345

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.16477

PM7_Total_Energy_ev -5356.53955

PM7_Electronic_Energy_ev -46904.93146

PM7_Dipole_Debye 12.86628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -1.548

PM7_COSMO_Area_square_ang 445.43

PM7_COSMO_Volue_cubic_ang 535.94

PM7_Electron_Affinity_ev 1.548

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev -5.257

PM7_Electronigativity_ev 5.257

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 3.7255390940954434

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

SMILES c1ccc(cc1)CN2CC[NH+](C(C2)C(=O)[O-])CCCc3c4cc(ccc4ncc3F)OC

Canonical_SMILES COc1ccc2c(c1)c(CCC[N@H+]1CCN(C[C@@H]1C(=O)O)Cc1ccccc1)c(cn2)F

InChI 1/C25H28FN3O3/c1-32-19-9-10-23-21(14-19)20(22(26)15-27-23)8-5-11-29-13-12-28(17-24(29)25(30)31)16-18-6-3-2-4-7-18/h2-4,6-7,9-10,14-15,24H,5,8,11-13,16-17H2,1H3,(H,30,31)/f/h29H

InChI_3D 1S/C25H28FN3O3/c1-32-19-9-10-23-21(14-19)20(22(26)15-27-23)8-5-11-29-13-12-28(17-24(29)25(30)31)16-18-6-3-2-4-7-18/h2-4,6-7,9-10,14-15,24H,5,8,11-13,16-17H2,1H3,(H,30,31)/p+1/t24-/m1/s1

AuxInfo 1/1/N:21,1,2,3,24,4,5,22,7,6,25,17,18,8,9,23,19,11,14,12,10,15,13,20,16,32,26,27,28,29,30,31/E:(3,4)(6,7)(30,31)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OO-OFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;d10;s6s10;s7d8;d9s12;;;s17;;s16s19;;s12;s11;s22;s24;s9d13;s17s19s23;s18s20s25;d16;s16;s14s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:-1.327,-9.8381,0;-1.6647,-8.8968,0;-.3441,-10.022,0;-1.0129,-8.1317,0;.3078,-9.2568,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;-.0233,-8.3078,0;2.6039,-.5053,0;1.7414,1.0089,0;;3.4805,-.0073,0;4.0208,-7.5552,0;.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;.6253,-7.5466,0;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;5.0072,-7.3908,0;-.8653,-.5013,0;4.3437,-.5122,0;-1.6513,-10.2187,0;-2.1566,-8.807,0;-.1773,-10.4934,0;-1.1817,-7.661,0;.7993,-9.3488,0;.8707,2.0185,0;-.4338,1.2576,0;.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;.2447,-7.2223,0;1.0059,-7.8709,0;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 CHEMBL5185133_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185133_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185133_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185133_p7.sdf

Formula	C₂₅H₂₈FN₃O₃
MW	437.51
InChIKey	VYFLXJGFQBSXPV-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.27
logP	3.6761
PSA	67.1
MR	130.345
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.16477
PM7_Total_Energy_ev	-5356.53955
PM7_Electronic_Energy_ev	-46904.93146
PM7_Dipole_Debye	12.86628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-1.548
PM7_COSMO_Area_square_ang	445.43
PM7_COSMO_Volue_cubic_ang	535.94
PM7_Electron_Affinity_ev	1.548
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	-5.257
PM7_Electronigativity_ev	5.257
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	3.7255390940954434
OPENEYE_Name	(1~{S},2~{R},4~{S})-4-benzyl-1-[3-(3-fluoro-6-methoxy-4-quinolyl)propyl]piperazin-1-ium-2-carboxylate
SMILES	c1ccc(cc1)CN2CC[NH+](C(C2)C(=O)[O-])CCCc3c4cc(ccc4ncc3F)OC
Canonical_SMILES	COc1ccc2c(c1)c(CCC[N@H+]1CCN(C[C@@H]1C(=O)O)Cc1ccccc1)c(cn2)F
InChI	1/C25H28FN3O3/c1-32-19-9-10-23-21(14-19)20(22(26)15-27-23)8-5-11-29-13-12-28(17-24(29)25(30)31)16-18-6-3-2-4-7-18/h2-4,6-7,9-10,14-15,24H,5,8,11-13,16-17H2,1H3,(H,30,31)/f/h29H
InChI_3D	1S/C25H28FN3O3/c1-32-19-9-10-23-21(14-19)20(22(26)15-27-23)8-5-11-29-13-12-28(17-24(29)25(30)31)16-18-6-3-2-4-7-18/h2-4,6-7,9-10,14-15,24H,5,8,11-13,16-17H2,1H3,(H,30,31)/p+1/t24-/m1/s1
AuxInfo	1/1/N:21,1,2,3,24,4,5,22,7,6,25,17,18,8,9,23,19,11,14,12,10,15,13,20,16,32,26,27,28,29,30,31/E:(3,4)(6,7)(30,31)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OO-OFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;d10;s6s10;s7d8;d9s12;;;s17;;s16s19;;s12;s11;s22;s24;s9d13;s17s19s23;s18s20s25;d16;s16;s14s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:-1.327,-9.8381,0;-1.6647,-8.8968,0;-.3441,-10.022,0;-1.0129,-8.1317,0;.3078,-9.2568,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;-.0233,-8.3078,0;2.6039,-.5053,0;1.7414,1.0089,0;;3.4805,-.0073,0;4.0208,-7.5552,0;.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;.6253,-7.5466,0;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;5.0072,-7.3908,0;-.8653,-.5013,0;4.3437,-.5122,0;-1.6513,-10.2187,0;-2.1566,-8.807,0;-.1773,-10.4934,0;-1.1817,-7.661,0;.7993,-9.3488,0;.8707,2.0185,0;-.4338,1.2576,0;.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;.2447,-7.2223,0;1.0059,-7.8709,0;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	CHEMBL5185133_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185133_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185133_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185133_p7.sdf