CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111843_p7_t0 (12934)

Formula C₂₁H₂₂F₃N₄O₃

MW 435.43

InChIKey XHOUZRNNIYOMCW-UYMYQQPFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.2643

PSA 88.67

MR 111.94

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.53433

PM7_Total_Energy_ev -5895.38385

PM7_Electronic_Energy_ev -43248.65549

PM7_Dipole_Debye 39.84546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.719

PM7_LUMO_Energy_ev -4.484

PM7_COSMO_Area_square_ang 433.5

PM7_COSMO_Volue_cubic_ang 481.38

PM7_Electron_Affinity_ev 4.484

PM7_Ionization_Energy_ev 10.719

PM7_Energy_Gap_ev 6.235

PM7_Global_Hardness_ev 3.1175

PM7_Global_Softness_ev 0.32076984763432237

PM7_Chemical_Potential_ev -7.6015

PM7_Electronigativity_ev 7.6015

PM7_Back_Donation_Energy_ev -0.779375

PM7_Electrophilicity_ev 9.26749033680834

OPENEYE_Name 3-(2-piperidin-1-ium-1-ylethylamino)-5-[4-(trifluoromethyl)anilino]-2,1-benzoxazole-4,7-dione

SMILES c1cc(ccc1C(F)(F)F)NC2=CC(=O)c3c(c(on3)NCC[NH+]4CCCCC4)C2=O

Canonical_SMILES O=C1C(=CC(=O)c2c1c(NCC[NH+]1CCCCC1)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/p+1/fC21H22F3N4O3/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNN+NNOOOFFFHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;;7.9051,-3.6306,0;6.9149,-3.7706,0;8.2843,-2.7053,0;6.2977,-2.9772,0;7.6671,-1.9119,0;4.9589,-1.6798,0;3.9808,-1.4717,0;-4.9914,1.873,0;2.6939,1.3169,0;6.6707,-2.0438,0;-.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;8.3938,-3.7361,0;7.8871,-4.1303,0;7.0693,-4.2462,0;6.4731,-4.0048,0;8.62,-2.3348,0;8.7073,-2.972,0;5.9631,-3.3487,0;5.8732,-2.713,0;7.5155,-1.4354,0;8.1095,-1.679,0;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;6.6901,-1.5442,0;

Duplicates CHEMBL111843_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111843_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111843_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111843_p7_t0.sdf

Formula	C₂₁H₂₂F₃N₄O₃
MW	435.43
InChIKey	XHOUZRNNIYOMCW-UYMYQQPFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.2643
PSA	88.67
MR	111.94
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.53433
PM7_Total_Energy_ev	-5895.38385
PM7_Electronic_Energy_ev	-43248.65549
PM7_Dipole_Debye	39.84546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.719
PM7_LUMO_Energy_ev	-4.484
PM7_COSMO_Area_square_ang	433.5
PM7_COSMO_Volue_cubic_ang	481.38
PM7_Electron_Affinity_ev	4.484
PM7_Ionization_Energy_ev	10.719
PM7_Energy_Gap_ev	6.235
PM7_Global_Hardness_ev	3.1175
PM7_Global_Softness_ev	0.32076984763432237
PM7_Chemical_Potential_ev	-7.6015
PM7_Electronigativity_ev	7.6015
PM7_Back_Donation_Energy_ev	-0.779375
PM7_Electrophilicity_ev	9.26749033680834
OPENEYE_Name	3-(2-piperidin-1-ium-1-ylethylamino)-5-[4-(trifluoromethyl)anilino]-2,1-benzoxazole-4,7-dione
SMILES	c1cc(ccc1C(F)(F)F)NC2=CC(=O)c3c(c(on3)NCC[NH+]4CCCCC4)C2=O
Canonical_SMILES	O=C1C(=CC(=O)c2c1c(NCC[NH+]1CCCCC1)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/p+1/fC21H22F3N4O3/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNN+NNOOOFFFHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;;7.9051,-3.6306,0;6.9149,-3.7706,0;8.2843,-2.7053,0;6.2977,-2.9772,0;7.6671,-1.9119,0;4.9589,-1.6798,0;3.9808,-1.4717,0;-4.9914,1.873,0;2.6939,1.3169,0;6.6707,-2.0438,0;-.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;8.3938,-3.7361,0;7.8871,-4.1303,0;7.0693,-4.2462,0;6.4731,-4.0048,0;8.62,-2.3348,0;8.7073,-2.972,0;5.9631,-3.3487,0;5.8732,-2.713,0;7.5155,-1.4354,0;8.1095,-1.679,0;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;6.6901,-1.5442,0;
Duplicates	CHEMBL111843_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111843_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111843_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111843_p7_t0.sdf