CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191385_p7 (2533703)

Formula C₂₃H₃₁F₆N₂O₄

MW 513.51

InChIKey OMXYMAALJHABFW-IXOZGMAWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 2.82

logP 2.9255

PSA 110.42

MR 118.335

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.33738

PM7_Total_Energy_ev -7585.55413

PM7_Electronic_Energy_ev -63202.17068

PM7_Dipole_Debye 16.85678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.671

PM7_LUMO_Energy_ev -4.798

PM7_COSMO_Area_square_ang 483.88

PM7_COSMO_Volue_cubic_ang 593.83

PM7_Electron_Affinity_ev 4.798

PM7_Ionization_Energy_ev 12.671

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -8.7345

PM7_Electronigativity_ev 8.7345

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 9.690269306490537

OPENEYE_Name [(2~{S})-2-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-hydroxy-ethyl]-[4-hydroxy-1,1-bis(3-hydroxypropyl)butyl]ammonium

SMILES c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C[NH2+]C(CCCO)(CCCO)CCCO)O

Canonical_SMILES OCCCC(CCCO)(CCCO)[NH2+]C[C@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)O

InChI 1/C23H30F6N2O4/c24-22(25,26)17-6-1-5-15-16(13-19(23(27,28)29)31-20(15)17)18(35)14-30-21(7-2-10-32,8-3-11-33)9-4-12-34/h1,5-6,13,18,30,32-35H,2-4,7-12,14H2/p+1/fC23H31F6N2O4/h30H/q+1

InChI_3D 1S/C23H30F6N2O4/c24-22(25,26)17-6-1-5-15-16(13-19(23(27,28)29)31-20(15)17)18(35)14-30-21(7-2-10-32,8-3-11-33)9-4-12-34/h1,5-6,13,18,30,32-35H,2-4,7-12,14H2/p+1/t18-/m1/s1

AuxInfo 1/1/N:1,10,11,12,2,3,13,14,15,17,18,19,4,16,5,7,6,20,9,8,23,21,22,30,31,32,33,34,35,25,24,26,27,28,29/E:(2,3,4)(7,8,9)(10,11,12)(24,25,26)(27,28,29)(32,33,34)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4s5;d5s6;s4;;;;s10;s11;s12;;s10;s11;s12;s7s16;s6;s9;s13s14s15;s8d9;s16s23;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s25;s26;s27;s28;s29;s25;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;.8707,1.5185,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.5704,-6.5052,0;4.5816,-4.5164,0;.5816,-4.4941,0;2.576,-5.5052,0;3.5816,-4.5108,0;1.5816,-4.4997,0;2.5927,-2.5053,0;2.5649,-7.5052,0;5.5816,-4.522,0;-.4184,-4.4885,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3535,1.4968,0;2.5816,-4.5052,0;2.6125,1.5125,0;2.5872,-3.5053,0;2.5593,-8.5052,0;6.5815,-4.5275,0;-1.4183,-4.4829,0;3.5983,-1.5109,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,3.5185,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;2.0705,-6.5024,0;3.0704,-6.508,0;4.5788,-5.0164,0;4.5844,-4.0164,0;.5844,-3.9941,0;.5788,-4.9941,0;3.076,-5.508,0;2.076,-5.5024,0;3.5844,-4.0108,0;3.5788,-5.0108,0;1.5788,-4.9997,0;1.5844,-3.9997,0;2.0928,-2.5025,0;3.0927,-2.5081,0;2.0649,-7.5024,0;3.0649,-7.508,0;5.5788,-5.022,0;5.5843,-4.022,0;-.4156,-3.9885,0;-.4211,-4.9885,0;2.0983,-1.5025,0;2.0872,-3.5025,0;2.1249,-8.7528,0;6.8291,-4.9619,0;-1.6659,-4.0485,0;3.8459,-1.9453,0;3.0872,-3.508,0;

Duplicates CHEMBL5191385_p7;CHEMBL5204160_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191385_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191385_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191385_p7.sdf

Formula	C₂₃H₃₁F₆N₂O₄
MW	513.51
InChIKey	OMXYMAALJHABFW-IXOZGMAWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	2.82
logP	2.9255
PSA	110.42
MR	118.335
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.33738
PM7_Total_Energy_ev	-7585.55413
PM7_Electronic_Energy_ev	-63202.17068
PM7_Dipole_Debye	16.85678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.671
PM7_LUMO_Energy_ev	-4.798
PM7_COSMO_Area_square_ang	483.88
PM7_COSMO_Volue_cubic_ang	593.83
PM7_Electron_Affinity_ev	4.798
PM7_Ionization_Energy_ev	12.671
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-8.7345
PM7_Electronigativity_ev	8.7345
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	9.690269306490537
OPENEYE_Name	[(2~{S})-2-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-hydroxy-ethyl]-[4-hydroxy-1,1-bis(3-hydroxypropyl)butyl]ammonium
SMILES	c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C[NH2+]C(CCCO)(CCCO)CCCO)O
Canonical_SMILES	OCCCC(CCCO)(CCCO)[NH2+]C[C@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)O
InChI	1/C23H30F6N2O4/c24-22(25,26)17-6-1-5-15-16(13-19(23(27,28)29)31-20(15)17)18(35)14-30-21(7-2-10-32,8-3-11-33)9-4-12-34/h1,5-6,13,18,30,32-35H,2-4,7-12,14H2/p+1/fC23H31F6N2O4/h30H/q+1
InChI_3D	1S/C23H30F6N2O4/c24-22(25,26)17-6-1-5-15-16(13-19(23(27,28)29)31-20(15)17)18(35)14-30-21(7-2-10-32,8-3-11-33)9-4-12-34/h1,5-6,13,18,30,32-35H,2-4,7-12,14H2/p+1/t18-/m1/s1
AuxInfo	1/1/N:1,10,11,12,2,3,13,14,15,17,18,19,4,16,5,7,6,20,9,8,23,21,22,30,31,32,33,34,35,25,24,26,27,28,29/E:(2,3,4)(7,8,9)(10,11,12)(24,25,26)(27,28,29)(32,33,34)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4s5;d5s6;s4;;;;s10;s11;s12;;s10;s11;s12;s7s16;s6;s9;s13s14s15;s8d9;s16s23;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s25;s26;s27;s28;s29;s25;/rC:;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;.8707,1.5185,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.5704,-6.5052,0;4.5816,-4.5164,0;.5816,-4.4941,0;2.576,-5.5052,0;3.5816,-4.5108,0;1.5816,-4.4997,0;2.5927,-2.5053,0;2.5649,-7.5052,0;5.5816,-4.522,0;-.4184,-4.4885,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3535,1.4968,0;2.5816,-4.5052,0;2.6125,1.5125,0;2.5872,-3.5053,0;2.5593,-8.5052,0;6.5815,-4.5275,0;-1.4183,-4.4829,0;3.5983,-1.5109,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,3.5185,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;2.0705,-6.5024,0;3.0704,-6.508,0;4.5788,-5.0164,0;4.5844,-4.0164,0;.5844,-3.9941,0;.5788,-4.9941,0;3.076,-5.508,0;2.076,-5.5024,0;3.5844,-4.0108,0;3.5788,-5.0108,0;1.5788,-4.9997,0;1.5844,-3.9997,0;2.0928,-2.5025,0;3.0927,-2.5081,0;2.0649,-7.5024,0;3.0649,-7.508,0;5.5788,-5.022,0;5.5843,-4.022,0;-.4156,-3.9885,0;-.4211,-4.9885,0;2.0983,-1.5025,0;2.0872,-3.5025,0;2.1249,-8.7528,0;6.8291,-4.9619,0;-1.6659,-4.0485,0;3.8459,-1.9453,0;3.0872,-3.508,0;
Duplicates	CHEMBL5191385_p7;CHEMBL5204160_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191385_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191385_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191385_p7.sdf