CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101176 (1254)

Formula C₁₇H₁₂F₆N₄O₂

MW 418.31

InChIKey LAHVQXKWWOOVLX-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.84

PSA 72.95

MR 87.7752

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.88761

PM7_Total_Energy_ev -6377.77517

PM7_Electronic_Energy_ev -41839.58309

PM7_Dipole_Debye 4.56285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev -1.412

PM7_COSMO_Area_square_ang 379.39

PM7_COSMO_Volue_cubic_ang 420.4

PM7_Electron_Affinity_ev 1.412

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -5.383

PM7_Electronigativity_ev 5.383

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 3.648538025686225

OPENEYE_Name ~{N}-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dimethyl-isoxazole-4-carboxamide

SMILES c1cc(ccc1n2c(cc(n2)C(F)(F)F)C(F)(F)F)NC(=O)c3c(noc3C)C

Canonical_SMILES O=C(c1c(C)noc1C)Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F

InChI 1/C17H12F6N4O2/c1-8-14(9(2)29-26-8)15(28)24-10-3-5-11(6-4-10)27-13(17(21,22)23)7-12(25-27)16(18,19)20/h3-7H,1-2H3,(H,24,28)/f/h24H

InChI_3D 1S/C17H12F6N4O2/c1-8-14(9(2)29-26-8)15(28)24-10-3-5-11(6-4-10)27-13(17(21,22)23)7-12(25-27)16(18,19)20/h3-7H,1-2H3,(H,24,28)

AuxInfo 1/1/N:14,15,3,4,1,2,5,10,12,8,7,9,11,6,13,16,17,24,25,26,27,28,29,21,18,19,20,22,23/E:(3,4)(5,6)(18,19,20)(21,22,23)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNOOFFFFFFHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;s5;s6;d5;d6;s6;s10;s12;s9;s11;d9;d10;s7s11s18;s8s13;d13;s12s19;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s21;/rC:3.1849,2.4687,0;3.7187,.8179,0;4.1413,2.778,0;4.6751,1.1272,0;;7.0035,3.702,0;2.9784,1.4902,0;4.8913,2.1088,0;-.3065,.9518,0;7.3156,4.6537,0;1.0015,0,0;7.8124,3.1142,0;6.0521,3.3944,0;6.729,5.4636,0;7.8093,2.1142,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;8.3172,4.6534,0;1.3133,.9518,0;5.8428,2.4165,0;5.3098,4.0645,0;8.6254,3.6972,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;2.8133,2.8033,0;3.6133,.3291,0;4.2445,3.2673,0;5.0452,.791,0;-.2944,-.4041,0;7.134,5.7569,0;6.3241,5.1703,0;6.4358,5.8685,0;7.3093,2.1158,0;8.3093,2.1127,0;7.8078,1.6142,0;6.2139,2.0814,0;

Duplicates CHEMBL101176

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101176.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101176.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101176.sdf

Formula	C₁₇H₁₂F₆N₄O₂
MW	418.31
InChIKey	LAHVQXKWWOOVLX-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.84
PSA	72.95
MR	87.7752
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.88761
PM7_Total_Energy_ev	-6377.77517
PM7_Electronic_Energy_ev	-41839.58309
PM7_Dipole_Debye	4.56285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	-1.412
PM7_COSMO_Area_square_ang	379.39
PM7_COSMO_Volue_cubic_ang	420.4
PM7_Electron_Affinity_ev	1.412
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-5.383
PM7_Electronigativity_ev	5.383
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	3.648538025686225
OPENEYE_Name	~{N}-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,5-dimethyl-isoxazole-4-carboxamide
SMILES	c1cc(ccc1n2c(cc(n2)C(F)(F)F)C(F)(F)F)NC(=O)c3c(noc3C)C
Canonical_SMILES	O=C(c1c(C)noc1C)Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F
InChI	1/C17H12F6N4O2/c1-8-14(9(2)29-26-8)15(28)24-10-3-5-11(6-4-10)27-13(17(21,22)23)7-12(25-27)16(18,19)20/h3-7H,1-2H3,(H,24,28)/f/h24H
InChI_3D	1S/C17H12F6N4O2/c1-8-14(9(2)29-26-8)15(28)24-10-3-5-11(6-4-10)27-13(17(21,22)23)7-12(25-27)16(18,19)20/h3-7H,1-2H3,(H,24,28)
AuxInfo	1/1/N:14,15,3,4,1,2,5,10,12,8,7,9,11,6,13,16,17,24,25,26,27,28,29,21,18,19,20,22,23/E:(3,4)(5,6)(18,19,20)(21,22,23)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNOOFFFFFFHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;s5;s6;d5;d6;s6;s10;s12;s9;s11;d9;d10;s7s11s18;s8s13;d13;s12s19;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s21;/rC:3.1849,2.4687,0;3.7187,.8179,0;4.1413,2.778,0;4.6751,1.1272,0;;7.0035,3.702,0;2.9784,1.4902,0;4.8913,2.1088,0;-.3065,.9518,0;7.3156,4.6537,0;1.0015,0,0;7.8124,3.1142,0;6.0521,3.3944,0;6.729,5.4636,0;7.8093,2.1142,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;8.3172,4.6534,0;1.3133,.9518,0;5.8428,2.4165,0;5.3098,4.0645,0;8.6254,3.6972,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;2.8133,2.8033,0;3.6133,.3291,0;4.2445,3.2673,0;5.0452,.791,0;-.2944,-.4041,0;7.134,5.7569,0;6.3241,5.1703,0;6.4358,5.8685,0;7.3093,2.1158,0;8.3093,2.1127,0;7.8078,1.6142,0;6.2139,2.0814,0;
Duplicates	CHEMBL101176
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101176.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101176.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101176.sdf