CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110423_p0_t0 (11270)

Formula C₁₉H₁₉F₃N₄O₃

MW 408.38

InChIKey LVYYSTXANQLQAW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.9979

PSA 90.96

MR 101.408

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.08141

PM7_Total_Energy_ev -5615.47338

PM7_Electronic_Energy_ev -41129.66863

PM7_Dipole_Debye 3.47273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -1.546

PM7_COSMO_Area_square_ang 404.44

PM7_COSMO_Volue_cubic_ang 455.7

PM7_Electron_Affinity_ev 1.546

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 7.507

PM7_Global_Hardness_ev 3.7535

PM7_Global_Softness_ev 0.2664180098574664

PM7_Chemical_Potential_ev -5.2995

PM7_Electronigativity_ev 5.2995

PM7_Back_Donation_Energy_ev -0.938375

PM7_Electrophilicity_ev 3.741134974024244

OPENEYE_Name (5~{Z})-3-[3-(dimethylamino)propylamino]-7-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2,1-benzoxazol-4-one

SMILES c1cc(ccc1C(F)(F)F)N=C2C=C(c3c(c(on3)NCCCN(C)C)C2=O)O

Canonical_SMILES CN(CCCNc1onc2c1C(=O)/C(=Nc1ccc(cc1)C(F)(F)F)/C=C2O)C

InChI 1/C19H19F3N4O3/c1-26(2)9-3-8-23-18-15-16(25-29-18)14(27)10-13(17(15)28)24-12-6-4-11(5-7-12)19(20,21)22/h4-7,10,23,27H,3,8-9H2,1-2H3

InChI_3D 1S/C19H19F3N4O3/c1-26(2)9-3-8-23-18-15-16(25-29-18)14(27)10-13(17(15)28)24-12-6-4-11(5-7-12)19(20,21)22/h4-7,10,23,27H,3,8-9H2,1-2H3/b24-13-

AuxInfo 1/0/N:14,15,16,1,2,3,4,17,18,10,6,7,13,12,5,8,11,9,19,27,28,29,22,21,20,23,26,24,25/E:(1,2)(4,5)(6,7)(20,21,22)/rA:48nCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;s5;s8d10;s10s11;;;;s16;s16;s6;d8;s7w13;s9s17;s14s15s18;d11;s9s20;s12;s19;s19;s19;s1;s2;s3;s4;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;s26;/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;;7.5844,-1.3528,0;7.2241,-3.0469,0;4.9589,-1.6798,0;3.9808,-1.4717,0;5.9371,-1.8878,0;-4.9914,1.873,0;2.6939,1.3169,0;-.8653,-.5013,0;3.0027,-1.2637,0;6.9152,-2.0958,0;.8675,-1.4978,0;3.2858,.5021,0;.868,2.5138,0;-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;7.2129,-1.0182,0;7.9559,-1.6874,0;7.919,-.9812,0;7.6996,-2.8925,0;6.7485,-3.2014,0;7.3785,-3.5225,0;5.063,-1.1907,0;4.8549,-2.1688,0;3.8768,-1.9608,0;4.0848,-.9827,0;6.0411,-1.3987,0;5.833,-2.3769,0;2.6681,-1.6352,0;.435,2.7638,0;

Duplicates CHEMBL110423_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110423_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110423_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110423_p0_t0.sdf

Formula	C₁₉H₁₉F₃N₄O₃
MW	408.38
InChIKey	LVYYSTXANQLQAW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.9979
PSA	90.96
MR	101.408
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.08141
PM7_Total_Energy_ev	-5615.47338
PM7_Electronic_Energy_ev	-41129.66863
PM7_Dipole_Debye	3.47273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-1.546
PM7_COSMO_Area_square_ang	404.44
PM7_COSMO_Volue_cubic_ang	455.7
PM7_Electron_Affinity_ev	1.546
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	7.507
PM7_Global_Hardness_ev	3.7535
PM7_Global_Softness_ev	0.2664180098574664
PM7_Chemical_Potential_ev	-5.2995
PM7_Electronigativity_ev	5.2995
PM7_Back_Donation_Energy_ev	-0.938375
PM7_Electrophilicity_ev	3.741134974024244
OPENEYE_Name	(5~{Z})-3-[3-(dimethylamino)propylamino]-7-hydroxy-5-[4-(trifluoromethyl)phenyl]imino-2,1-benzoxazol-4-one
SMILES	c1cc(ccc1C(F)(F)F)N=C2C=C(c3c(c(on3)NCCCN(C)C)C2=O)O
Canonical_SMILES	CN(CCCNc1onc2c1C(=O)/C(=Nc1ccc(cc1)C(F)(F)F)/C=C2O)C
InChI	1/C19H19F3N4O3/c1-26(2)9-3-8-23-18-15-16(25-29-18)14(27)10-13(17(15)28)24-12-6-4-11(5-7-12)19(20,21)22/h4-7,10,23,27H,3,8-9H2,1-2H3
InChI_3D	1S/C19H19F3N4O3/c1-26(2)9-3-8-23-18-15-16(25-29-18)14(27)10-13(17(15)28)24-12-6-4-11(5-7-12)19(20,21)22/h4-7,10,23,27H,3,8-9H2,1-2H3/b24-13-
AuxInfo	1/0/N:14,15,16,1,2,3,4,17,18,10,6,7,13,12,5,8,11,9,19,27,28,29,22,21,20,23,26,24,25/E:(1,2)(4,5)(6,7)(20,21,22)/rA:48nCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;s5;s8d10;s10s11;;;;s16;s16;s6;d8;s7w13;s9s17;s14s15s18;d11;s9s20;s12;s19;s19;s19;s1;s2;s3;s4;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;s26;/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;;7.5844,-1.3528,0;7.2241,-3.0469,0;4.9589,-1.6798,0;3.9808,-1.4717,0;5.9371,-1.8878,0;-4.9914,1.873,0;2.6939,1.3169,0;-.8653,-.5013,0;3.0027,-1.2637,0;6.9152,-2.0958,0;.8675,-1.4978,0;3.2858,.5021,0;.868,2.5138,0;-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;7.2129,-1.0182,0;7.9559,-1.6874,0;7.919,-.9812,0;7.6996,-2.8925,0;6.7485,-3.2014,0;7.3785,-3.5225,0;5.063,-1.1907,0;4.8549,-2.1688,0;3.8768,-1.9608,0;4.0848,-.9827,0;6.0411,-1.3987,0;5.833,-2.3769,0;2.6681,-1.6352,0;.435,2.7638,0;
Duplicates	CHEMBL110423_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110423_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110423_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110423_p0_t0.sdf