CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111843_p0_t0 (12933)

Formula C₂₁H₂₁F₃N₄O₃

MW 434.42

InChIKey XHOUZRNNIYOMCW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.0501

PSA 87.47

MR 110.977

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.08068

PM7_Total_Energy_ev -5888.59298

PM7_Electronic_Energy_ev -42826.55082

PM7_Dipole_Debye 10.15356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -1.659

PM7_COSMO_Area_square_ang 432.09

PM7_COSMO_Volue_cubic_ang 478.06

PM7_Electron_Affinity_ev 1.659

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -5.384

PM7_Electronigativity_ev 5.384

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 3.8909336912751677

OPENEYE_Name 3-[2-(1-piperidyl)ethylamino]-5-[4-(trifluoromethyl)anilino]-2,1-benzoxazole-4,7-dione

SMILES c1cc(ccc1C(F)(F)F)NC2=CC(=O)c3c(c(on3)NCCN4CCCCC4)C2=O

Canonical_SMILES O=C1C(=CC(=O)c2c1c(NCCN1CCCCC1)on2)Nc1ccc(cc1)C(F)(F)F

InChI 1/C21H21F3N4O3/c22-21(23,24)13-4-6-14(7-5-13)26-15-12-16(29)18-17(19(15)30)20(31-27-18)25-8-11-28-9-2-1-3-10-28/h4-7,12,25-26H,1-3,8-11H2

InChI_3D 1S/C21H21F3N4O3/c22-21(23,24)13-4-6-14(7-5-13)26-15-12-16(29)18-17(19(15)30)20(31-27-18)25-8-11-28-9-2-1-3-10-28/h4-7,12,25-26H,1-3,8-11H2

AuxInfo 1/0/N:14,15,16,1,2,3,4,20,17,18,19,10,6,7,13,12,5,8,11,9,21,29,30,31,25,24,22,23,27,26,28/E:(2,3)(4,5)(6,7)(9,10)(22,23,24)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;s5;s8s10;d10s11;;s14;s14;s15;s16;;s19;s6;d8;s17s18s19;s7s13;s9s20;d11;d12;s9s22;s21;s21;s21;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:-3.2607,1.878,0;-4.1261,.3742,0;-2.3895,1.3767,0;-3.2548,-.1271,0;1.736,-.0012,0;-4.1246,1.3742,0;-2.3821,.3716,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;7.9035,-2.306,0;7.2364,-3.0511,0;7.5973,-1.354,0;6.2532,-2.8419,0;6.6141,-1.1449,0;4.9589,-1.6798,0;3.9808,-1.4717,0;-4.9914,1.873,0;2.6939,1.3169,0;5.9371,-1.8878,0;-.8653,-.5013,0;3.0027,-1.2637,0;.8675,-1.4978,0;.868,2.5138,0;3.2858,.5021,0;-5.4901,1.0062,0;-4.4926,2.7397,0;-5.8581,2.3717,0;-3.2622,2.378,0;-4.5591,.1242,0;-1.9576,1.6286,0;-3.2556,-.6271,0;-.4337,1.2545,0;8.3452,-2.0718,0;8.2116,-2.6998,0;7.6609,-3.3152,0;7.0495,-3.5148,0;7.6153,-.8543,0;8.0926,-1.2854,0;6.2367,-3.3417,0;5.7583,-2.9134,0;6.1912,-.8782,0;6.8024,-.6817,0;5.063,-1.1907,0;4.8549,-2.1688,0;3.8768,-1.9608,0;4.0848,-.9827,0;-.8646,-1.0013,0;2.6681,-1.6352,0;

Duplicates CHEMBL111843_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111843_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111843_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111843_p0_t0.sdf

Formula	C₂₁H₂₁F₃N₄O₃
MW	434.42
InChIKey	XHOUZRNNIYOMCW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.0501
PSA	87.47
MR	110.977
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.08068
PM7_Total_Energy_ev	-5888.59298
PM7_Electronic_Energy_ev	-42826.55082
PM7_Dipole_Debye	10.15356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-1.659
PM7_COSMO_Area_square_ang	432.09
PM7_COSMO_Volue_cubic_ang	478.06
PM7_Electron_Affinity_ev	1.659
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-5.384
PM7_Electronigativity_ev	5.384
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	3.8909336912751677
OPENEYE_Name	3-[2-(1-piperidyl)ethylamino]-5-[4-(trifluoromethyl)anilino]-2,1-benzoxazole-4,7-dione
SMILES	c1cc(ccc1C(F)(F)F)NC2=CC(=O)c3c(c(on3)NCCN4CCCCC4)C2=O
Canonical_SMILES	O=C1C(=CC(=O)c2c1c(NCCN1CCCCC1)on2)Nc1ccc(cc1)C(F)(F)F
InChI	1/C21H21F3N4O3/c22-21(23,24)13-4-6-14(7-5-13)26-15-12-16(29)18-17(19(15)30)20(31-27-18)25-8-11-28-9-2-1-3-10-28/h4-7,12,25-26H,1-3,8-11H2
InChI_3D	1S/C21H21F3N4O3/c22-21(23,24)13-4-6-14(7-5-13)26-15-12-16(29)18-17(19(15)30)20(31-27-18)25-8-11-28-9-2-1-3-10-28/h4-7,12,25-26H,1-3,8-11H2
AuxInfo	1/0/N:14,15,16,1,2,3,4,20,17,18,19,10,6,7,13,12,5,8,11,9,21,29,30,31,25,24,22,23,27,26,28/E:(2,3)(4,5)(6,7)(9,10)(22,23,24)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;s5;s8s10;d10s11;;s14;s14;s15;s16;;s19;s6;d8;s17s18s19;s7s13;s9s20;d11;d12;s9s22;s21;s21;s21;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:-3.2607,1.878,0;-4.1261,.3742,0;-2.3895,1.3767,0;-3.2548,-.1271,0;1.736,-.0012,0;-4.1246,1.3742,0;-2.3821,.3716,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;7.9035,-2.306,0;7.2364,-3.0511,0;7.5973,-1.354,0;6.2532,-2.8419,0;6.6141,-1.1449,0;4.9589,-1.6798,0;3.9808,-1.4717,0;-4.9914,1.873,0;2.6939,1.3169,0;5.9371,-1.8878,0;-.8653,-.5013,0;3.0027,-1.2637,0;.8675,-1.4978,0;.868,2.5138,0;3.2858,.5021,0;-5.4901,1.0062,0;-4.4926,2.7397,0;-5.8581,2.3717,0;-3.2622,2.378,0;-4.5591,.1242,0;-1.9576,1.6286,0;-3.2556,-.6271,0;-.4337,1.2545,0;8.3452,-2.0718,0;8.2116,-2.6998,0;7.6609,-3.3152,0;7.0495,-3.5148,0;7.6153,-.8543,0;8.0926,-1.2854,0;6.2367,-3.3417,0;5.7583,-2.9134,0;6.1912,-.8782,0;6.8024,-.6817,0;5.063,-1.1907,0;4.8549,-2.1688,0;3.8768,-1.9608,0;4.0848,-.9827,0;-.8646,-1.0013,0;2.6681,-1.6352,0;
Duplicates	CHEMBL111843_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111843_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111843_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111843_p0_t0.sdf