CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110423_p0_t1 (11271)

Formula C₁₉H₂₀F₃N₄O₃

MW 409.39

InChIKey GIQOLTHHMYYYNO-HSCHEJIVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

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 2.63

logP 2.2547

PSA 89

MR 101.197

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.19043

PM7_Total_Energy_ev -5622.54374

PM7_Electronic_Energy_ev -41972.26821

PM7_Dipole_Debye 28.84129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.508

PM7_LUMO_Energy_ev -4.357

PM7_COSMO_Area_square_ang 404.11

PM7_COSMO_Volue_cubic_ang 459.76

PM7_Electron_Affinity_ev 4.357

PM7_Ionization_Energy_ev 11.508

PM7_Energy_Gap_ev 7.151

PM7_Global_Hardness_ev 3.5755

PM7_Global_Softness_ev 0.27968116347364

PM7_Chemical_Potential_ev -7.9325

PM7_Electronigativity_ev 7.9325

PM7_Back_Donation_Energy_ev -0.893875

PM7_Electrophilicity_ev 8.799406551531254

OPENEYE_Name 3-[[(5~{Z})-4,7-dioxo-5-[4-(trifluoromethyl)phenyl]imino-2,1-benzoxazol-3-yl]amino]propyl-dimethyl-ammonium

SMILES c1cc(ccc1C(F)(F)F)N=C2C(=O)c3c(noc3NCCC[NH+](C)C)C(=O)C2

Canonical_SMILES C[NH+](CCCNc1onc2c1C(=O)/C(=Nc1ccc(cc1)C(F)(F)F)/CC2=O)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/h4-7,23H,3,8-10H2,1-2H3/p+1/fC19H20F3N4O3/h26H/q+1

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/h4-7,23H,3,8-10H2,1-2H3/p+1/b24-13-

AuxInfo 1/1/N:14,15,16,1,2,3,4,17,18,13,6,7,12,11,5,8,10,9,19,27,28,29,22,21,20,23,25,24,26/E:(1,2)(4,5)(6,7)(20,21,22)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s5;s8;s10;s11s12;;;;s16;s16;s6;d8;s7w12;s9s17;s14s15s18;d10;d11;s9s20;s19;s19;s19;s1;s2;s3;s4;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;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;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-.4173,-3.5667,0;-.3434,-4.979,0;1.6643,-2.7498,0;2.3335,-2.0068,0;.995,-3.4929,0;-4.9914,1.873,0;2.6939,1.3169,0;-.8653,-.5013,0;3.0027,-1.2637,0;.3258,-4.2359,0;.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;-.4922,.918,0;-.1729,1.475,0;-.0826,-3.1952,0;-.7519,-3.9382,0;-.7888,-3.2321,0;.0281,-5.3136,0;-.715,-4.6444,0;-.678,-5.3505,0;2.0358,-3.0844,0;1.2927,-2.4152,0;2.705,-2.3414,0;1.9619,-1.6721,0;1.3666,-3.8275,0;.6235,-3.1583,0;3.4918,-1.3677,0;.6973,-4.5706,0;

Duplicates CHEMBL110423_p0_t1;CHEMBL110423_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110423_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110423_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110423_p0_t1.sdf

Formula	C₁₉H₂₀F₃N₄O₃
MW	409.39
InChIKey	GIQOLTHHMYYYNO-HSCHEJIVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
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	2.63
logP	2.2547
PSA	89
MR	101.197
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.19043
PM7_Total_Energy_ev	-5622.54374
PM7_Electronic_Energy_ev	-41972.26821
PM7_Dipole_Debye	28.84129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.508
PM7_LUMO_Energy_ev	-4.357
PM7_COSMO_Area_square_ang	404.11
PM7_COSMO_Volue_cubic_ang	459.76
PM7_Electron_Affinity_ev	4.357
PM7_Ionization_Energy_ev	11.508
PM7_Energy_Gap_ev	7.151
PM7_Global_Hardness_ev	3.5755
PM7_Global_Softness_ev	0.27968116347364
PM7_Chemical_Potential_ev	-7.9325
PM7_Electronigativity_ev	7.9325
PM7_Back_Donation_Energy_ev	-0.893875
PM7_Electrophilicity_ev	8.799406551531254
OPENEYE_Name	3-[[(5~{Z})-4,7-dioxo-5-[4-(trifluoromethyl)phenyl]imino-2,1-benzoxazol-3-yl]amino]propyl-dimethyl-ammonium
SMILES	c1cc(ccc1C(F)(F)F)N=C2C(=O)c3c(noc3NCCC[NH+](C)C)C(=O)C2
Canonical_SMILES	C[NH+](CCCNc1onc2c1C(=O)/C(=Nc1ccc(cc1)C(F)(F)F)/CC2=O)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/h4-7,23H,3,8-10H2,1-2H3/p+1/fC19H20F3N4O3/h26H/q+1
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/h4-7,23H,3,8-10H2,1-2H3/p+1/b24-13-
AuxInfo	1/1/N:14,15,16,1,2,3,4,17,18,13,6,7,12,11,5,8,10,9,19,27,28,29,22,21,20,23,25,24,26/E:(1,2)(4,5)(6,7)(20,21,22)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s5;s8;s10;s11s12;;;;s16;s16;s6;d8;s7w12;s9s17;s14s15s18;d10;d11;s9s20;s19;s19;s19;s1;s2;s3;s4;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;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;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-.4173,-3.5667,0;-.3434,-4.979,0;1.6643,-2.7498,0;2.3335,-2.0068,0;.995,-3.4929,0;-4.9914,1.873,0;2.6939,1.3169,0;-.8653,-.5013,0;3.0027,-1.2637,0;.3258,-4.2359,0;.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;-.4922,.918,0;-.1729,1.475,0;-.0826,-3.1952,0;-.7519,-3.9382,0;-.7888,-3.2321,0;.0281,-5.3136,0;-.715,-4.6444,0;-.678,-5.3505,0;2.0358,-3.0844,0;1.2927,-2.4152,0;2.705,-2.3414,0;1.9619,-1.6721,0;1.3666,-3.8275,0;.6235,-3.1583,0;3.4918,-1.3677,0;.6973,-4.5706,0;
Duplicates	CHEMBL110423_p0_t1;CHEMBL110423_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110423_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110423_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110423_p0_t1.sdf