CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190818_p7 (2533078)

Formula C₂₇H₃₀FN₃O₄

MW 479.55

InChIKey GUWWZPHQQTWVLF-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

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 0.67

logP 3.6353

PSA 84.17

MR 140.159

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.54479

PM7_Total_Energy_ev -5925.14565

PM7_Electronic_Energy_ev -53239.24455

PM7_Dipole_Debye 14.8009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -1.646

PM7_COSMO_Area_square_ang 486.79

PM7_COSMO_Volue_cubic_ang 581.91

PM7_Electron_Affinity_ev 1.646

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 7.507

PM7_Global_Hardness_ev 3.7535

PM7_Global_Softness_ev 0.2664180098574664

PM7_Chemical_Potential_ev -5.3995

PM7_Electronigativity_ev 5.3995

PM7_Back_Donation_Energy_ev -0.938375

PM7_Electrophilicity_ev 3.8836552883974957

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

SMILES c1ccc(cc1)CCC(=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)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/h30H

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)/p+1/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:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-4.3024,-6.6396,0;-3.656,-5.8765,0;-3.9701,-7.5828,0;-2.6674,-6.0584,0;-2.9815,-7.7648,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;-2.3252,-7.0035,0;2.6039,-.5053,0;1.7414,1.0089,0;;3.4805,-.0073,0;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;-1.3417,-7.1845,0;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;-4.7941,-6.549,0;-3.8242,-5.4056,0;-4.2949,-7.9629,0;-2.3443,-5.6769,0;-2.8154,-8.2364,0;.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;-1.2512,-6.6928,0;-1.4322,-7.6763,0;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 CHEMBL5190818_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190818_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190818_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190818_p7.sdf

Formula	C₂₇H₃₀FN₃O₄
MW	479.55
InChIKey	GUWWZPHQQTWVLF-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
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	0.67
logP	3.6353
PSA	84.17
MR	140.159
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.54479
PM7_Total_Energy_ev	-5925.14565
PM7_Electronic_Energy_ev	-53239.24455
PM7_Dipole_Debye	14.8009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-1.646
PM7_COSMO_Area_square_ang	486.79
PM7_COSMO_Volue_cubic_ang	581.91
PM7_Electron_Affinity_ev	1.646
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	7.507
PM7_Global_Hardness_ev	3.7535
PM7_Global_Softness_ev	0.2664180098574664
PM7_Chemical_Potential_ev	-5.3995
PM7_Electronigativity_ev	5.3995
PM7_Back_Donation_Energy_ev	-0.938375
PM7_Electrophilicity_ev	3.8836552883974957
OPENEYE_Name	(1~{S},2~{R})-1-[3-(3-fluoro-6-methoxy-4-quinolyl)propyl]-4-(3-phenylpropanoyl)piperazin-1-ium-2-carboxylate
SMILES	c1ccc(cc1)CCC(=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)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/h30H
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)/p+1/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:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-4.3024,-6.6396,0;-3.656,-5.8765,0;-3.9701,-7.5828,0;-2.6674,-6.0584,0;-2.9815,-7.7648,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;-2.3252,-7.0035,0;2.6039,-.5053,0;1.7414,1.0089,0;;3.4805,-.0073,0;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;-1.3417,-7.1845,0;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;-4.7941,-6.549,0;-3.8242,-5.4056,0;-4.2949,-7.9629,0;-2.3443,-5.6769,0;-2.8154,-8.2364,0;.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;-1.2512,-6.6928,0;-1.4322,-7.6763,0;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	CHEMBL5190818_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190818_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190818_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190818_p7.sdf