CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191385_p0 (2533702)

Formula C₂₃H₃₀F₆N₂O₄

MW 512.5

InChIKey OMXYMAALJHABFW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 2.82

logP 4.3426

PSA 105.84

MR 117.077

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -455.22614

PM7_Total_Energy_ev -7578.51376

PM7_Electronic_Energy_ev -62100.89044

PM7_Dipole_Debye 6.29434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -2.184

PM7_COSMO_Area_square_ang 488.58

PM7_COSMO_Volue_cubic_ang 590.09

PM7_Electron_Affinity_ev 2.184

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 7.259

PM7_Global_Hardness_ev 3.6295

PM7_Global_Softness_ev 0.27552004408320707

PM7_Chemical_Potential_ev -5.8135

PM7_Electronigativity_ev 5.8135

PM7_Back_Donation_Energy_ev -0.907375

PM7_Electrophilicity_ev 4.655845467695275

OPENEYE_Name 4-[[(2~{S})-2-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-hydroxy-ethyl]amino]-4-(3-hydroxypropyl)heptane-1,7-diol

SMILES c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(CNC(CCCO)(CCCO)CCCO)O

Canonical_SMILES OCCCC(CCCO)(CCCO)NC[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

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/t18-/m1/s1

AuxInfo 1/0/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)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.1824,-4.0253,0;5.4656,-1.2892,0;3.4463,-4.7421,0;5.3192,-3.5205,0;4.9608,-2.1524,0;3.9511,-3.8789,0;3.5983,-1.5109,0;7.0456,-4.5301,0;5.9704,-.426,0;2.9415,-5.6053,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3535,1.4968,0;4.456,-3.0157,0;2.6125,1.5125,0;3.5927,-2.5108,0;7.9089,-5.0349,0;6.4752,.4372,0;2.4367,-6.4686,0;1.5983,-1.4997,0;-.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;5.93,-4.4569,0;6.4348,-3.5937,0;5.8972,-1.5416,0;5.034,-1.0368,0;3.8779,-4.9945,0;3.0147,-4.4897,0;5.5716,-3.0889,0;5.0668,-3.9521,0;4.5292,-1.9,0;5.3924,-2.4049,0;4.3827,-4.1313,0;3.5195,-3.6265,0;4.0983,-1.5136,0;3.6011,-1.0109,0;6.7932,-4.9617,0;7.298,-4.0985,0;6.402,-.6784,0;5.5388,-.1736,0;3.3731,-5.8577,0;2.5099,-5.3529,0;2.5955,-2.0053,0;3.1583,-2.7584,0;7.9061,-5.5349,0;6.9752,.4344,0;2.6843,-6.903,0;1.3459,-1.9313,0;

Duplicates CHEMBL5191385_p0;CHEMBL5204160_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191385_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191385_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191385_p0.sdf

Formula	C₂₃H₃₀F₆N₂O₄
MW	512.5
InChIKey	OMXYMAALJHABFW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	2.82
logP	4.3426
PSA	105.84
MR	117.077
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-455.22614
PM7_Total_Energy_ev	-7578.51376
PM7_Electronic_Energy_ev	-62100.89044
PM7_Dipole_Debye	6.29434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-2.184
PM7_COSMO_Area_square_ang	488.58
PM7_COSMO_Volue_cubic_ang	590.09
PM7_Electron_Affinity_ev	2.184
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	7.259
PM7_Global_Hardness_ev	3.6295
PM7_Global_Softness_ev	0.27552004408320707
PM7_Chemical_Potential_ev	-5.8135
PM7_Electronigativity_ev	5.8135
PM7_Back_Donation_Energy_ev	-0.907375
PM7_Electrophilicity_ev	4.655845467695275
OPENEYE_Name	4-[[(2~{S})-2-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-hydroxy-ethyl]amino]-4-(3-hydroxypropyl)heptane-1,7-diol
SMILES	c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(CNC(CCCO)(CCCO)CCCO)O
Canonical_SMILES	OCCCC(CCCO)(CCCO)NC[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
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/t18-/m1/s1
AuxInfo	1/0/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)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.1824,-4.0253,0;5.4656,-1.2892,0;3.4463,-4.7421,0;5.3192,-3.5205,0;4.9608,-2.1524,0;3.9511,-3.8789,0;3.5983,-1.5109,0;7.0456,-4.5301,0;5.9704,-.426,0;2.9415,-5.6053,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3535,1.4968,0;4.456,-3.0157,0;2.6125,1.5125,0;3.5927,-2.5108,0;7.9089,-5.0349,0;6.4752,.4372,0;2.4367,-6.4686,0;1.5983,-1.4997,0;-.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;5.93,-4.4569,0;6.4348,-3.5937,0;5.8972,-1.5416,0;5.034,-1.0368,0;3.8779,-4.9945,0;3.0147,-4.4897,0;5.5716,-3.0889,0;5.0668,-3.9521,0;4.5292,-1.9,0;5.3924,-2.4049,0;4.3827,-4.1313,0;3.5195,-3.6265,0;4.0983,-1.5136,0;3.6011,-1.0109,0;6.7932,-4.9617,0;7.298,-4.0985,0;6.402,-.6784,0;5.5388,-.1736,0;3.3731,-5.8577,0;2.5099,-5.3529,0;2.5955,-2.0053,0;3.1583,-2.7584,0;7.9061,-5.5349,0;6.9752,.4344,0;2.6843,-6.903,0;1.3459,-1.9313,0;
Duplicates	CHEMBL5191385_p0;CHEMBL5204160_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191385_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191385_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191385_p0.sdf