CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191752 (2534090)

Formula C₁₉H₁₄F₆N₄O₃

MW 460.34

InChIKey VNLLULBRBYCTHR-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.4035

PSA 89.27

MR 98.5042

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.18526

PM7_Total_Energy_ev -6946.63018

PM7_Electronic_Energy_ev -49162.13076

PM7_Dipole_Debye 4.57232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev -1.394

PM7_COSMO_Area_square_ang 417.03

PM7_COSMO_Volue_cubic_ang 468.63

PM7_Electron_Affinity_ev 1.394

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 7.971

PM7_Global_Hardness_ev 3.9855

PM7_Global_Softness_ev 0.25090954710826746

PM7_Chemical_Potential_ev -5.3795

PM7_Electronigativity_ev 5.3795

PM7_Back_Donation_Energy_ev -0.996375

PM7_Electrophilicity_ev 3.6305382323422406

OPENEYE_Name ~{N}-[3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-[(4-methoxyphenyl)methyl]triazole-4-carboxamide

SMILES c1cc(ccc1Cn2c(c(nn2)O)C(=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)OC

Canonical_SMILES COc1ccc(cc1)Cn1nnc(c1C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)O

InChI 1/C19H14F6N4O3/c1-32-14-4-2-10(3-5-14)9-29-15(17(31)27-28-29)16(30)26-13-7-11(18(20,21)22)6-12(8-13)19(23,24)25/h2-8,31H,9H2,1H3,(H,26,30)/f/h26H

InChI_3D 1S/C19H14F6N4O3/c1-32-14-4-2-10(3-5-14)9-29-15(17(31)27-28-29)16(30)26-13-7-11(18(20,21)22)6-12(8-13)19(23,24)25/h2-8,31H,9H2,1H3,(H,26,30)

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,17,8,9,10,11,12,13,15,14,18,19,27,28,29,30,31,32,23,20,21,22,24,25,26/E:(2,3)(4,5)(7,8)(11,12)(18,19)(20,21,22,23,24,25)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;;d13;s13;;s8;s9;s10;s14;d20;s13s17s21;s11s15;d15;s14;s12s16;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s23;s25;/rC:-.064,3.087,0;1.671,3.0896,0;-.0656,4.0922,0;1.6694,4.0948,0;-4.5575,.5683,0;-2.8604,.9297,0;-3.3959,-.7206,0;.8042,2.5908,0;-3.8165,1.2399,0;-4.352,-.4104,0;-2.6452,-.0522,0;.8012,4.6012,0;;.3065,-.9518,0;-.9512,.3086,0;1.6649,6.1025,0;.8058,1.5908,0;-4.0263,2.2176,0;-5.0959,-1.0788,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.6941,-.3608,0;-1.1595,1.2867,0;-.2823,-1.76,0;.7996,5.6012,0;-5.004,2.0079,0;-3.0485,2.4274,0;-4.236,3.1954,0;-4.4275,-1.8226,0;-5.7642,-.3349,0;-5.8397,-1.7471,0;-.4963,2.8357,0;2.104,2.8397,0;-.4997,4.3402,0;2.1028,4.3442,0;-5.0331,.7226,0;-2.49,1.2655,0;-3.2932,-1.21,0;1.9156,5.6699,0;1.4142,6.5351,0;2.0975,6.3532,0;1.3058,1.5916,0;.3058,1.59,0;-1.5899,-.8498,0;-.0796,-2.2171,0;

Duplicates CHEMBL5191752

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191752.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191752.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191752.sdf

Formula	C₁₉H₁₄F₆N₄O₃
MW	460.34
InChIKey	VNLLULBRBYCTHR-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.4035
PSA	89.27
MR	98.5042
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.18526
PM7_Total_Energy_ev	-6946.63018
PM7_Electronic_Energy_ev	-49162.13076
PM7_Dipole_Debye	4.57232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	-1.394
PM7_COSMO_Area_square_ang	417.03
PM7_COSMO_Volue_cubic_ang	468.63
PM7_Electron_Affinity_ev	1.394
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	7.971
PM7_Global_Hardness_ev	3.9855
PM7_Global_Softness_ev	0.25090954710826746
PM7_Chemical_Potential_ev	-5.3795
PM7_Electronigativity_ev	5.3795
PM7_Back_Donation_Energy_ev	-0.996375
PM7_Electrophilicity_ev	3.6305382323422406
OPENEYE_Name	~{N}-[3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
SMILES	c1cc(ccc1Cn2c(c(nn2)O)C(=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)OC
Canonical_SMILES	COc1ccc(cc1)Cn1nnc(c1C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)O
InChI	1/C19H14F6N4O3/c1-32-14-4-2-10(3-5-14)9-29-15(17(31)27-28-29)16(30)26-13-7-11(18(20,21)22)6-12(8-13)19(23,24)25/h2-8,31H,9H2,1H3,(H,26,30)/f/h26H
InChI_3D	1S/C19H14F6N4O3/c1-32-14-4-2-10(3-5-14)9-29-15(17(31)27-28-29)16(30)26-13-7-11(18(20,21)22)6-12(8-13)19(23,24)25/h2-8,31H,9H2,1H3,(H,26,30)
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,17,8,9,10,11,12,13,15,14,18,19,27,28,29,30,31,32,23,20,21,22,24,25,26/E:(2,3)(4,5)(7,8)(11,12)(18,19)(20,21,22,23,24,25)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;;d13;s13;;s8;s9;s10;s14;d20;s13s17s21;s11s15;d15;s14;s12s16;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s23;s25;/rC:-.064,3.087,0;1.671,3.0896,0;-.0656,4.0922,0;1.6694,4.0948,0;-4.5575,.5683,0;-2.8604,.9297,0;-3.3959,-.7206,0;.8042,2.5908,0;-3.8165,1.2399,0;-4.352,-.4104,0;-2.6452,-.0522,0;.8012,4.6012,0;;.3065,-.9518,0;-.9512,.3086,0;1.6649,6.1025,0;.8058,1.5908,0;-4.0263,2.2176,0;-5.0959,-1.0788,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.6941,-.3608,0;-1.1595,1.2867,0;-.2823,-1.76,0;.7996,5.6012,0;-5.004,2.0079,0;-3.0485,2.4274,0;-4.236,3.1954,0;-4.4275,-1.8226,0;-5.7642,-.3349,0;-5.8397,-1.7471,0;-.4963,2.8357,0;2.104,2.8397,0;-.4997,4.3402,0;2.1028,4.3442,0;-5.0331,.7226,0;-2.49,1.2655,0;-3.2932,-1.21,0;1.9156,5.6699,0;1.4142,6.5351,0;2.0975,6.3532,0;1.3058,1.5916,0;.3058,1.59,0;-1.5899,-.8498,0;-.0796,-2.2171,0;
Duplicates	CHEMBL5191752
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191752.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191752.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191752.sdf