CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190818_p0 (2533077)

Formula C₂₇H₃₀FN₃O₄

MW 479.55

InChIKey GUWWZPHQQTWVLF-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

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 -0.04

logP 3.4211

PSA 82.97

MR 139.196

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.84961

PM7_Total_Energy_ev -5926.0679

PM7_Electronic_Energy_ev -53029.76011

PM7_Dipole_Debye 4.71167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -1.227

PM7_COSMO_Area_square_ang 486.38

PM7_COSMO_Volue_cubic_ang 581.48

PM7_Electron_Affinity_ev 1.227

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 7.702

PM7_Global_Hardness_ev 3.851

PM7_Global_Softness_ev 0.25967281225655675

PM7_Chemical_Potential_ev -5.078

PM7_Electronigativity_ev 5.078

PM7_Back_Donation_Energy_ev -0.96275

PM7_Electrophilicity_ev 3.347972474681901

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

SMILES c1ccc(cc1)CCC(=O)N2CCN(C(C2)C(=O)O)CCCc3c4cc(ccc4ncc3F)OC

Canonical_SMILES COc1ccc2c(c1)c(CCCN1CCN(C[C@@H]1C(=O)O)C(=O)CCc1ccccc1)c(cn2)F

InChI 1/C27H30FN3O4/c1-35-20-10-11-24-22(16-20)21(23(28)17-29-24)8-5-13-30-14-15-31(18-25(30)27(33)34)26(32)12-9-19-6-3-2-4-7-19/h2-4,6-7,10-11,16-17,25H,5,8-9,12-15,18H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C27H30FN3O4/c1-35-20-10-11-24-22(16-20)21(23(28)17-29-24)8-5-13-30-14-15-31(18-25(30)27(33)34)26(32)12-9-19-6-3-2-4-7-19/h2-4,6-7,10-11,16-17,25H,5,8-9,12-15,18H2,1H3,(H,33,34)/t25-/m1/s1

AuxInfo 1/1/N:22,1,2,3,26,4,5,24,23,7,6,25,27,19,18,8,9,20,11,14,12,10,15,13,21,17,16,35,28,30,29,32,31,33,34/E:(3,4)(6,7)(33,34)/F:22,1,2,3,26,4,5,24,23,7,6,25,27,19,18,8,9,20,11,14,12,10,15,13,21,17,16,35,28,30,29,32,33,31,34/E:(3,4)(6,7)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;d10;s6s10;s7d8;d9s12;;;;s18;;s16s20;;s11;s12;s17s23;s24;s26;s9d13;s17s18s20;s19s21s27;d16;d17;s16;s14s22;s15;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;s27;s27;s33;/rC:-1.7882,-9.9964,0;-1.7855,-8.9963,0;-.9264,-10.5037,0;-.9122,-8.4986,0;-.0531,-10.006,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;-.0416,-9.0009,0;2.6039,-.5053,0;1.7414,1.0089,0;;3.4805,-.0073,0;5.1672,-5.3344,0;2.5648,-7.5154,0;1.7058,-6.013,0;1.7114,-5.0079,0;3.4406,-6.0226,0;3.4462,-5.0176,0;-1.732,-.0025,0;.8272,-8.5057,0;2.5983,-1.5053,0;1.696,-8.0106,0;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;3.428,-8.0202,0;5.5022,-6.2766,0;-.8653,-.5013,0;4.3437,-.5122,0;-2.2226,-10.2439,0;-2.2175,-8.7445,0;-.9299,-11.0037,0;-.9109,-7.9986,0;.3777,-10.2596,0;.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;.5796,-8.0713,0;1.0748,-8.9401,0;3.0983,-1.5081,0;2.0983,-1.5025,0;1.9436,-8.445,0;1.4484,-7.5762,0;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 CHEMBL5190818_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190818_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190818_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190818_p0.sdf

Formula	C₂₇H₃₀FN₃O₄
MW	479.55
InChIKey	GUWWZPHQQTWVLF-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
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	-0.04
logP	3.4211
PSA	82.97
MR	139.196
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.84961
PM7_Total_Energy_ev	-5926.0679
PM7_Electronic_Energy_ev	-53029.76011
PM7_Dipole_Debye	4.71167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-1.227
PM7_COSMO_Area_square_ang	486.38
PM7_COSMO_Volue_cubic_ang	581.48
PM7_Electron_Affinity_ev	1.227
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	7.702
PM7_Global_Hardness_ev	3.851
PM7_Global_Softness_ev	0.25967281225655675
PM7_Chemical_Potential_ev	-5.078
PM7_Electronigativity_ev	5.078
PM7_Back_Donation_Energy_ev	-0.96275
PM7_Electrophilicity_ev	3.347972474681901
OPENEYE_Name	(1~{S},2~{R})-1-[3-(3-fluoro-6-methoxy-4-quinolyl)propyl]-4-(3-phenylpropanoyl)piperazine-2-carboxylic acid
SMILES	c1ccc(cc1)CCC(=O)N2CCN(C(C2)C(=O)O)CCCc3c4cc(ccc4ncc3F)OC
Canonical_SMILES	COc1ccc2c(c1)c(CCCN1CCN(C[C@@H]1C(=O)O)C(=O)CCc1ccccc1)c(cn2)F
InChI	1/C27H30FN3O4/c1-35-20-10-11-24-22(16-20)21(23(28)17-29-24)8-5-13-30-14-15-31(18-25(30)27(33)34)26(32)12-9-19-6-3-2-4-7-19/h2-4,6-7,10-11,16-17,25H,5,8-9,12-15,18H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C27H30FN3O4/c1-35-20-10-11-24-22(16-20)21(23(28)17-29-24)8-5-13-30-14-15-31(18-25(30)27(33)34)26(32)12-9-19-6-3-2-4-7-19/h2-4,6-7,10-11,16-17,25H,5,8-9,12-15,18H2,1H3,(H,33,34)/t25-/m1/s1
AuxInfo	1/1/N:22,1,2,3,26,4,5,24,23,7,6,25,27,19,18,8,9,20,11,14,12,10,15,13,21,17,16,35,28,30,29,32,31,33,34/E:(3,4)(6,7)(33,34)/F:22,1,2,3,26,4,5,24,23,7,6,25,27,19,18,8,9,20,11,14,12,10,15,13,21,17,16,35,28,30,29,32,33,31,34/E:(3,4)(6,7)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;d10;s6s10;s7d8;d9s12;;;;s18;;s16s20;;s11;s12;s17s23;s24;s26;s9d13;s17s18s20;s19s21s27;d16;d17;s16;s14s22;s15;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;s27;s27;s33;/rC:-1.7882,-9.9964,0;-1.7855,-8.9963,0;-.9264,-10.5037,0;-.9122,-8.4986,0;-.0531,-10.006,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;-.0416,-9.0009,0;2.6039,-.5053,0;1.7414,1.0089,0;;3.4805,-.0073,0;5.1672,-5.3344,0;2.5648,-7.5154,0;1.7058,-6.013,0;1.7114,-5.0079,0;3.4406,-6.0226,0;3.4462,-5.0176,0;-1.732,-.0025,0;.8272,-8.5057,0;2.5983,-1.5053,0;1.696,-8.0106,0;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;3.428,-8.0202,0;5.5022,-6.2766,0;-.8653,-.5013,0;4.3437,-.5122,0;-2.2226,-10.2439,0;-2.2175,-8.7445,0;-.9299,-11.0037,0;-.9109,-7.9986,0;.3777,-10.2596,0;.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;.5796,-8.0713,0;1.0748,-8.9401,0;3.0983,-1.5081,0;2.0983,-1.5025,0;1.9436,-8.445,0;1.4484,-7.5762,0;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	CHEMBL5190818_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190818_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190818_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190818_p0.sdf