CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103444 (3547)

Formula C₁₈H₈F₉N₃O

MW 453.28

InChIKey HDFOGJCWLBOPGZ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.31

logP 5.6525

PSA 46.92

MR 87.6562

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.01942

PM7_Total_Energy_ev -7362.44796

PM7_Electronic_Energy_ev -46113.9298

PM7_Dipole_Debye 5.77757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.469

PM7_LUMO_Energy_ev -1.899

PM7_COSMO_Area_square_ang 386.54

PM7_COSMO_Volue_cubic_ang 428.98

PM7_Electron_Affinity_ev 1.899

PM7_Ionization_Energy_ev 9.469

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -5.684

PM7_Electronigativity_ev 5.684

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 4.2678805812417435

OPENEYE_Name ~{N}-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,5-trifluoro-benzamide

SMILES c1cc(ccc1n2c(cc(n2)C(F)(F)F)C(F)(F)F)NC(=O)c3cc(cc(c3F)F)F

Canonical_SMILES Fc1cc(F)c(c(c1)C(=O)Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F)F

InChI 1/C18H8F9N3O/c19-8-5-11(15(21)12(20)6-8)16(31)28-9-1-3-10(4-2-9)30-14(18(25,26)27)7-13(29-30)17(22,23)24/h1-7H,(H,28,31)/f/h28H

InChI_3D 1S/C18H8F9N3O/c19-8-5-11(15(21)12(20)6-8)16(31)28-9-1-3-10(4-2-9)30-14(18(25,26)27)7-13(29-30)17(22,23)24/h1-7H,(H,28,31)

AuxInfo 1/1/N:3,4,1,2,5,6,7,11,10,9,8,12,14,15,13,16,17,18,23,24,25,26,27,28,29,30,31,21,19,20,22/E:(1,2)(3,4)(22,23,24)(25,26,27)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOFFFFFFFFFHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s3d4;s5d6;s6;s8d12;s7;d7;s8;s14;s15;d14;s9s15s19;s10s16;d16;s11;s12;s13;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s21;/rC:3.1849,2.4687,0;3.7187,.8179,0;4.1413,2.778,0;4.6751,1.1272,0;7.7476,3.0262,0;8.9142,4.3105,0;;7.0035,3.702,0;2.9784,1.4902,0;4.8913,2.1088,0;8.6991,3.3338,0;8.1701,4.9863,0;7.211,4.6855,0;-.3065,.9518,0;1.0015,0,0;6.0521,3.3944,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;5.8428,2.4165,0;5.3098,4.0645,0;9.4394,2.6615,0;8.3851,5.9629,0;6.4708,5.3579,0;-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;7.6422,2.5374,0;9.3906,4.4622,0;-.2944,-.4041,0;6.2139,2.0814,0;

Duplicates CHEMBL103444

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103444.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103444.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103444.sdf

Formula	C₁₈H₈F₉N₃O
MW	453.28
InChIKey	HDFOGJCWLBOPGZ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.31
logP	5.6525
PSA	46.92
MR	87.6562
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.01942
PM7_Total_Energy_ev	-7362.44796
PM7_Electronic_Energy_ev	-46113.9298
PM7_Dipole_Debye	5.77757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.469
PM7_LUMO_Energy_ev	-1.899
PM7_COSMO_Area_square_ang	386.54
PM7_COSMO_Volue_cubic_ang	428.98
PM7_Electron_Affinity_ev	1.899
PM7_Ionization_Energy_ev	9.469
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-5.684
PM7_Electronigativity_ev	5.684
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	4.2678805812417435
OPENEYE_Name	~{N}-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,5-trifluoro-benzamide
SMILES	c1cc(ccc1n2c(cc(n2)C(F)(F)F)C(F)(F)F)NC(=O)c3cc(cc(c3F)F)F
Canonical_SMILES	Fc1cc(F)c(c(c1)C(=O)Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F)F
InChI	1/C18H8F9N3O/c19-8-5-11(15(21)12(20)6-8)16(31)28-9-1-3-10(4-2-9)30-14(18(25,26)27)7-13(29-30)17(22,23)24/h1-7H,(H,28,31)/f/h28H
InChI_3D	1S/C18H8F9N3O/c19-8-5-11(15(21)12(20)6-8)16(31)28-9-1-3-10(4-2-9)30-14(18(25,26)27)7-13(29-30)17(22,23)24/h1-7H,(H,28,31)
AuxInfo	1/1/N:3,4,1,2,5,6,7,11,10,9,8,12,14,15,13,16,17,18,23,24,25,26,27,28,29,30,31,21,19,20,22/E:(1,2)(3,4)(22,23,24)(25,26,27)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOFFFFFFFFFHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s3d4;s5d6;s6;s8d12;s7;d7;s8;s14;s15;d14;s9s15s19;s10s16;d16;s11;s12;s13;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s21;/rC:3.1849,2.4687,0;3.7187,.8179,0;4.1413,2.778,0;4.6751,1.1272,0;7.7476,3.0262,0;8.9142,4.3105,0;;7.0035,3.702,0;2.9784,1.4902,0;4.8913,2.1088,0;8.6991,3.3338,0;8.1701,4.9863,0;7.211,4.6855,0;-.3065,.9518,0;1.0015,0,0;6.0521,3.3944,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;5.8428,2.4165,0;5.3098,4.0645,0;9.4394,2.6615,0;8.3851,5.9629,0;6.4708,5.3579,0;-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;7.6422,2.5374,0;9.3906,4.4622,0;-.2944,-.4041,0;6.2139,2.0814,0;
Duplicates	CHEMBL103444
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103444.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103444.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103444.sdf