CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190484 (2532716)

Formula C₁₉H₁₉F₃N₄O₂

MW 392.38

InChIKey CYLJRIAEDFMFNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.5433

PSA 63.27

MR 100.559

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.6194

PM7_Total_Energy_ev -5322.04328

PM7_Electronic_Energy_ev -42761.23636

PM7_Dipole_Debye 4.85859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 337.1

PM7_COSMO_Volue_cubic_ang 431.7

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 8.117

PM7_Global_Hardness_ev 4.0585

PM7_Global_Softness_ev 0.24639645189109277

PM7_Chemical_Potential_ev -4.4665

PM7_Electronigativity_ev 4.4665

PM7_Back_Donation_Energy_ev -1.014625

PM7_Electrophilicity_ev 2.4577580694837993

OPENEYE_Name 4-[4-[2-[5-(trifluoromethoxy)-1~{H}-indol-3-yl]ethyl]pyrimidin-2-yl]morpholine

SMILES c1cc(cc2c1[nH]cc2CCc3ccnc(n3)N4CCOCC4)OC(F)(F)F

Canonical_SMILES FC(Oc1ccc2c(c1)c(CCc1ccnc(n1)N1CCOCC1)c[nH]2)(F)F

InChI 1/C19H19F3N4O2/c20-19(21,22)28-15-3-4-17-16(11-15)13(12-24-17)1-2-14-5-6-23-18(25-14)26-7-9-27-10-8-26/h3-6,11-12,24H,1-2,7-10H2

InChI_3D 1S/C19H19F3N4O2/c20-19(21,22)28-15-3-4-17-16(11-15)13(12-24-17)1-2-14-5-6-23-18(25-14)26-7-9-27-10-8-26/h3-6,11-12,24H,1-2,7-10H2

AuxInfo 1/0/N:17,18,2,1,3,5,13,14,15,16,4,6,8,11,10,7,9,12,19,26,27,28,20,22,21,23,24,25/E:(7,8)(9,10)(20,21,22)/rA:47nCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;d6s7;s1d7;s2d4;s3;;;;s13;s14;s8;s11s17;;s5d12;d11s12;s6s9;s12s13s14;s15s16;s10s19;s19;s19;s19;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:.868,1.5138,0;0,1.0058,0;4.5994,-3.371,0;.868,-.4978,0;4.91,-4.3269,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.6207,-3.1657,0;3.26,-4.8629,0;2.8977,-6.5552,0;1.6118,-5.3904,0;2.2229,-7.3002,0;.937,-6.1355,0;3.0028,-1.2636,0;3.3117,-2.2146,0;-1.5128,-1.8772,0;4.2418,-5.0776,0;2.9495,-3.907,0;2.6938,1.3169,0;2.5887,-5.6041,0;1.2391,-7.0941,0;-1.5143,-.8772,0;-.5128,-1.8757,0;-2.5128,-1.8786,0;-1.5114,-2.8772,0;.868,2.0138,0;-.4337,1.2545,0;4.9335,-2.9989,0;.8677,-.9978,0;5.3993,-4.4295,0;3.7858,.5023,0;3.3394,-6.3209,0;3.2048,-6.9498,0;1.1888,-5.1238,0;1.8013,-4.9278,0;2.6467,-7.5656,0;2.0361,-7.764,0;.4939,-6.3672,0;.6311,-5.74,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;

Duplicates CHEMBL5190484

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190484.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190484.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190484.sdf

Formula	C₁₉H₁₉F₃N₄O₂
MW	392.38
InChIKey	CYLJRIAEDFMFNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.5433
PSA	63.27
MR	100.559
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.6194
PM7_Total_Energy_ev	-5322.04328
PM7_Electronic_Energy_ev	-42761.23636
PM7_Dipole_Debye	4.85859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	337.1
PM7_COSMO_Volue_cubic_ang	431.7
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	8.117
PM7_Global_Hardness_ev	4.0585
PM7_Global_Softness_ev	0.24639645189109277
PM7_Chemical_Potential_ev	-4.4665
PM7_Electronigativity_ev	4.4665
PM7_Back_Donation_Energy_ev	-1.014625
PM7_Electrophilicity_ev	2.4577580694837993
OPENEYE_Name	4-[4-[2-[5-(trifluoromethoxy)-1~{H}-indol-3-yl]ethyl]pyrimidin-2-yl]morpholine
SMILES	c1cc(cc2c1[nH]cc2CCc3ccnc(n3)N4CCOCC4)OC(F)(F)F
Canonical_SMILES	FC(Oc1ccc2c(c1)c(CCc1ccnc(n1)N1CCOCC1)c[nH]2)(F)F
InChI	1/C19H19F3N4O2/c20-19(21,22)28-15-3-4-17-16(11-15)13(12-24-17)1-2-14-5-6-23-18(25-14)26-7-9-27-10-8-26/h3-6,11-12,24H,1-2,7-10H2
InChI_3D	1S/C19H19F3N4O2/c20-19(21,22)28-15-3-4-17-16(11-15)13(12-24-17)1-2-14-5-6-23-18(25-14)26-7-9-27-10-8-26/h3-6,11-12,24H,1-2,7-10H2
AuxInfo	1/0/N:17,18,2,1,3,5,13,14,15,16,4,6,8,11,10,7,9,12,19,26,27,28,20,22,21,23,24,25/E:(7,8)(9,10)(20,21,22)/rA:47nCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;d6s7;s1d7;s2d4;s3;;;;s13;s14;s8;s11s17;;s5d12;d11s12;s6s9;s12s13s14;s15s16;s10s19;s19;s19;s19;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:.868,1.5138,0;0,1.0058,0;4.5994,-3.371,0;.868,-.4978,0;4.91,-4.3269,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.6207,-3.1657,0;3.26,-4.8629,0;2.8977,-6.5552,0;1.6118,-5.3904,0;2.2229,-7.3002,0;.937,-6.1355,0;3.0028,-1.2636,0;3.3117,-2.2146,0;-1.5128,-1.8772,0;4.2418,-5.0776,0;2.9495,-3.907,0;2.6938,1.3169,0;2.5887,-5.6041,0;1.2391,-7.0941,0;-1.5143,-.8772,0;-.5128,-1.8757,0;-2.5128,-1.8786,0;-1.5114,-2.8772,0;.868,2.0138,0;-.4337,1.2545,0;4.9335,-2.9989,0;.8677,-.9978,0;5.3993,-4.4295,0;3.7858,.5023,0;3.3394,-6.3209,0;3.2048,-6.9498,0;1.1888,-5.1238,0;1.8013,-4.9278,0;2.6467,-7.5656,0;2.0361,-7.764,0;.4939,-6.3672,0;.6311,-5.74,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;
Duplicates	CHEMBL5190484
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190484.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190484.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190484.sdf