CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199813_p7 (2542806)

Formula C₂₇H₃₀FN₃O₃

MW 463.55

InChIKey PTUWCOMLTLLKMO-VJSLDGLSNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

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 -0.53

logP 4.1893

PSA 67.1

MR 140.277

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.0443

PM7_Total_Energy_ev -5628.81425

PM7_Electronic_Energy_ev -49919.46362

PM7_Dipole_Debye 13.00816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -1.559

PM7_COSMO_Area_square_ang 479.76

PM7_COSMO_Volue_cubic_ang 570.65

PM7_Electron_Affinity_ev 1.559

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 7.433

PM7_Global_Hardness_ev 3.7165

PM7_Global_Softness_ev 0.26907036189963673

PM7_Chemical_Potential_ev -5.2755

PM7_Electronigativity_ev 5.2755

PM7_Back_Donation_Energy_ev -0.929125

PM7_Electrophilicity_ev 3.7442352011300954

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

SMILES c1ccc(cc1)C=CCN2CC[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/C=C/c1ccccc1)c(cn2)F

InChI 1/C27H30FN3O3/c1-34-21-11-12-25-23(17-21)22(24(28)18-29-25)10-6-14-31-16-15-30(19-26(31)27(32)33)13-5-9-20-7-3-2-4-8-20/h2-5,7-9,11-12,17-18,26H,6,10,13-16,19H2,1H3,(H,32,33)/f/h31H

InChI_3D 1S/C27H30FN3O3/c1-34-21-11-12-25-23(17-21)22(24(28)18-29-25)10-6-14-31-16-15-30(19-26(31)27(32)33)13-5-9-20-7-3-2-4-8-20/h2-5,7-9,11-12,17-18,26H,6,10,13-16,19H2,1H3,(H,32,33)/p+1/b9-5+/t26-/m1/s1

AuxInfo 1/1/N:23,1,2,3,17,26,4,5,16,24,7,6,25,27,19,20,8,9,21,11,14,12,10,15,13,22,18,34,28,29,30,31,32,33/E:(3,4)(7,8)(32,33)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OO-OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;d10;s6s10;s7d8;d9s12;s11;w16;;;s19;;s18s21;;s12;s17;s24;s26;s9d13;s19s21s25;s20s22s27;d18;s18;s14s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:-1.6406,-11.5415,0;-1.9783,-10.6003,0;-.6576,-11.7254,0;-1.3264,-9.8351,0;-.0057,-10.9603,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;-.3368,-10.0112,0;2.6039,-.5053,0;1.7414,1.0089,0;;3.4805,-.0073,0;.3117,-9.25,0;-.0233,-8.3078,0;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;-1.9649,-11.9221,0;-2.4702,-10.5105,0;-.4908,-12.1968,0;-1.4953,-9.3645,0;.4857,-11.0522,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;.8034,-9.3405,0;-.515,-8.2173,0;.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 CHEMBL5199813_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199813_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199813_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199813_p7.sdf

Formula	C₂₇H₃₀FN₃O₃
MW	463.55
InChIKey	PTUWCOMLTLLKMO-VJSLDGLSNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
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	-0.53
logP	4.1893
PSA	67.1
MR	140.277
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.0443
PM7_Total_Energy_ev	-5628.81425
PM7_Electronic_Energy_ev	-49919.46362
PM7_Dipole_Debye	13.00816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-1.559
PM7_COSMO_Area_square_ang	479.76
PM7_COSMO_Volue_cubic_ang	570.65
PM7_Electron_Affinity_ev	1.559
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	7.433
PM7_Global_Hardness_ev	3.7165
PM7_Global_Softness_ev	0.26907036189963673
PM7_Chemical_Potential_ev	-5.2755
PM7_Electronigativity_ev	5.2755
PM7_Back_Donation_Energy_ev	-0.929125
PM7_Electrophilicity_ev	3.7442352011300954
OPENEYE_Name	(1~{S},2~{R},4~{S})-4-[(~{E})-cinnamyl]-1-[3-(3-fluoro-6-methoxy-4-quinolyl)propyl]piperazin-1-ium-2-carboxylate
SMILES	c1ccc(cc1)C=CCN2CC[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/C=C/c1ccccc1)c(cn2)F
InChI	1/C27H30FN3O3/c1-34-21-11-12-25-23(17-21)22(24(28)18-29-25)10-6-14-31-16-15-30(19-26(31)27(32)33)13-5-9-20-7-3-2-4-8-20/h2-5,7-9,11-12,17-18,26H,6,10,13-16,19H2,1H3,(H,32,33)/f/h31H
InChI_3D	1S/C27H30FN3O3/c1-34-21-11-12-25-23(17-21)22(24(28)18-29-25)10-6-14-31-16-15-30(19-26(31)27(32)33)13-5-9-20-7-3-2-4-8-20/h2-5,7-9,11-12,17-18,26H,6,10,13-16,19H2,1H3,(H,32,33)/p+1/b9-5+/t26-/m1/s1
AuxInfo	1/1/N:23,1,2,3,17,26,4,5,16,24,7,6,25,27,19,20,8,9,21,11,14,12,10,15,13,22,18,34,28,29,30,31,32,33/E:(3,4)(7,8)(32,33)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OO-OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;d10;s6s10;s7d8;d9s12;s11;w16;;;s19;;s18s21;;s12;s17;s24;s26;s9d13;s19s21s25;s20s22s27;d18;s18;s14s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:-1.6406,-11.5415,0;-1.9783,-10.6003,0;-.6576,-11.7254,0;-1.3264,-9.8351,0;-.0057,-10.9603,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;-.3368,-10.0112,0;2.6039,-.5053,0;1.7414,1.0089,0;;3.4805,-.0073,0;.3117,-9.25,0;-.0233,-8.3078,0;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;-1.9649,-11.9221,0;-2.4702,-10.5105,0;-.4908,-12.1968,0;-1.4953,-9.3645,0;.4857,-11.0522,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;.8034,-9.3405,0;-.515,-8.2173,0;.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	CHEMBL5199813_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199813_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199813_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199813_p7.sdf