CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185133_p0 (2526890)

Formula C₂₅H₂₈FN₃O₃

MW 437.51

InChIKey VYFLXJGFQBSXPV-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

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 -1.98

logP 3.4619

PSA 65.9

MR 129.382

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.62482

PM7_Total_Energy_ev -5357.38111

PM7_Electronic_Energy_ev -46658.01596

PM7_Dipole_Debye 4.53282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 445.31

PM7_COSMO_Volue_cubic_ang 535.82

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 3.2114740998310154

OPENEYE_Name (1~{S},2~{R},4~{S})-4-benzyl-1-[3-(3-fluoro-6-methoxy-4-quinolyl)propyl]piperazine-2-carboxylic acid

SMILES c1ccc(cc1)CN2CCN(C(C2)C(=O)O)CCCc3c4cc(ccc4ncc3F)OC

Canonical_SMILES COc1ccc2c(c1)c(CCCN1CCN(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/h30H

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)/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:21,1,2,3,24,4,5,22,7,6,25,17,18,8,9,23,19,11,14,12,10,15,13,20,16,32,26,27,28,30,29,31/E:(3,4)(6,7)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:2.548,-10.5257,0;1.6833,-10.0234,0;3.4183,-10.0331,0;1.6889,-9.0182,0;3.4239,-9.0279,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;2.5592,-8.5154,0;2.6039,-.5053,0;1.7414,1.0089,0;;3.4805,-.0073,0;5.1672,-5.3344,0;1.7058,-6.013,0;1.7114,-5.0079,0;3.4406,-6.0226,0;3.4462,-5.0176,0;-1.732,-.0025,0;2.5983,-1.5053,0;2.5648,-7.5154,0;2.5927,-2.5053,0;2.5872,-3.5053,0;2.6125,1.5125,0;2.5704,-6.5154,0;2.5816,-4.5052,0;5.8158,-4.5732,0;5.5022,-6.2766,0;-.8653,-.5013,0;4.3437,-.5122,0;2.5452,-11.0257,0;1.2493,-10.2716,0;3.8495,-10.2861,0;1.2566,-8.7671,0;3.859,-8.7816,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;1.533,-6.4822,0;1.2138,-5.9239,0;1.2187,-5.0929,0;1.5412,-4.5378,0;3.9335,-5.939,0;3.6081,-6.4938,0;3.6216,-4.5494,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.0648,-7.5126,0;3.0648,-7.5182,0;3.0927,-2.5081,0;2.0928,-2.5025,0;3.0872,-3.508,0;2.0872,-3.5025,0;5.9939,-6.3671,0;

Duplicates CHEMBL5185133_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185133_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185133_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185133_p0.sdf

Formula	C₂₅H₂₈FN₃O₃
MW	437.51
InChIKey	VYFLXJGFQBSXPV-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
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	-1.98
logP	3.4619
PSA	65.9
MR	129.382
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.62482
PM7_Total_Energy_ev	-5357.38111
PM7_Electronic_Energy_ev	-46658.01596
PM7_Dipole_Debye	4.53282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	445.31
PM7_COSMO_Volue_cubic_ang	535.82
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	3.2114740998310154
OPENEYE_Name	(1~{S},2~{R},4~{S})-4-benzyl-1-[3-(3-fluoro-6-methoxy-4-quinolyl)propyl]piperazine-2-carboxylic acid
SMILES	c1ccc(cc1)CN2CCN(C(C2)C(=O)O)CCCc3c4cc(ccc4ncc3F)OC
Canonical_SMILES	COc1ccc2c(c1)c(CCCN1CCN(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/h30H
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)/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:21,1,2,3,24,4,5,22,7,6,25,17,18,8,9,23,19,11,14,12,10,15,13,20,16,32,26,27,28,30,29,31/E:(3,4)(6,7)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:2.548,-10.5257,0;1.6833,-10.0234,0;3.4183,-10.0331,0;1.6889,-9.0182,0;3.4239,-9.0279,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;2.5592,-8.5154,0;2.6039,-.5053,0;1.7414,1.0089,0;;3.4805,-.0073,0;5.1672,-5.3344,0;1.7058,-6.013,0;1.7114,-5.0079,0;3.4406,-6.0226,0;3.4462,-5.0176,0;-1.732,-.0025,0;2.5983,-1.5053,0;2.5648,-7.5154,0;2.5927,-2.5053,0;2.5872,-3.5053,0;2.6125,1.5125,0;2.5704,-6.5154,0;2.5816,-4.5052,0;5.8158,-4.5732,0;5.5022,-6.2766,0;-.8653,-.5013,0;4.3437,-.5122,0;2.5452,-11.0257,0;1.2493,-10.2716,0;3.8495,-10.2861,0;1.2566,-8.7671,0;3.859,-8.7816,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;1.533,-6.4822,0;1.2138,-5.9239,0;1.2187,-5.0929,0;1.5412,-4.5378,0;3.9335,-5.939,0;3.6081,-6.4938,0;3.6216,-4.5494,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.0648,-7.5126,0;3.0648,-7.5182,0;3.0927,-2.5081,0;2.0928,-2.5025,0;3.0872,-3.508,0;2.0872,-3.5025,0;5.9939,-6.3671,0;
Duplicates	CHEMBL5185133_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185133_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185133_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185133_p0.sdf