CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103517 (3627)

Formula C₁₇H₁₀F₆N₄O₂

MW 416.29

InChIKey XGCRLPUGFWHAGJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

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 3.84

logP 4.3519

PSA 69.04

MR 87.1272

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.34238

PM7_Total_Energy_ev -6350.4735

PM7_Electronic_Energy_ev -40421.09983

PM7_Dipole_Debye 5.25137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -1.643

PM7_COSMO_Area_square_ang 377.1

PM7_COSMO_Volue_cubic_ang 410.49

PM7_Electron_Affinity_ev 1.643

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 7.543

PM7_Global_Hardness_ev 3.7715

PM7_Global_Softness_ev 0.2651464934376243

PM7_Chemical_Potential_ev -5.4145

PM7_Electronigativity_ev 5.4145

PM7_Back_Donation_Energy_ev -0.942875

PM7_Electrophilicity_ev 3.8866247182818507

OPENEYE_Name ~{N}-[4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-fluoro-pyridine-4-carboxamide

SMILES c1cc(ccc1n2c(cc(n2)C(F)(F)F)OC(F)F)NC(=O)c3ccncc3F

Canonical_SMILES FC(Oc1cc(nn1c1ccc(cc1)NC(=O)c1ccncc1F)C(F)(F)F)F

InChI 1/C17H10F6N4O2/c18-12-8-24-6-5-11(12)15(28)25-9-1-3-10(4-2-9)27-14(29-16(19)20)7-13(26-27)17(21,22)23/h1-8,16H,(H,25,28)/f/h25H

InChI_3D 1S/C17H10F6N4O2/c18-12-8-24-6-5-11(12)15(28)25-9-1-3-10(4-2-9)27-14(29-16(19)20)7-13(26-27)17(21,22)23/h1-8,16H,(H,25,28)

AuxInfo 1/1/N:3,4,1,2,5,7,6,8,11,10,9,12,13,14,15,16,17,24,25,26,27,28,29,18,21,19,20,22,23/E:(1,2)(3,4)(19,20)(21,22,23)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNOOFFFFFFHHHHHHHHHH/rB:;d1;s2;;;d5;;s5;s1d2;s3d4;s8d9;s6;d6;s9;;s13;s7d8;d13;s10s14s19;s11s15;d15;s14s16;s12;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s21;/rC:-.0015,-4.0129,0;1.7335,-4.0129,0;-.0015,-3.0077,0;1.7335,-3.0077,0;-.8675,.4975,0;1.3676,-7.0528,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-4.5104,0;.866,-2.5,0;.8675,.4975,0;.3676,-7.0516,0;1.6757,-6.0999,0;0,-1,0;3.37,-6.4597,0;-.2187,-7.8617,0;0,2.0104,0;.0539,-6.1017,0;.866,-5.5104,0;.866,-1.5,0;-.866,-1.5,0;2.6267,-5.7907,0;1.7328,-.0038,0;2.701,-7.203,0;4.039,-5.7164,0;.5914,-8.448,0;-1.0288,-7.2754,0;-.805,-8.6718,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-.4352,-2.759,0;2.1673,-2.759,0;-1.3001,.2469,0;1.6615,-7.4573,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7416,-6.7942,0;1.299,-1.25,0;

Duplicates CHEMBL103517

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103517.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103517.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103517.sdf

Formula	C₁₇H₁₀F₆N₄O₂
MW	416.29
InChIKey	XGCRLPUGFWHAGJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
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	3.84
logP	4.3519
PSA	69.04
MR	87.1272
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.34238
PM7_Total_Energy_ev	-6350.4735
PM7_Electronic_Energy_ev	-40421.09983
PM7_Dipole_Debye	5.25137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-1.643
PM7_COSMO_Area_square_ang	377.1
PM7_COSMO_Volue_cubic_ang	410.49
PM7_Electron_Affinity_ev	1.643
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	7.543
PM7_Global_Hardness_ev	3.7715
PM7_Global_Softness_ev	0.2651464934376243
PM7_Chemical_Potential_ev	-5.4145
PM7_Electronigativity_ev	5.4145
PM7_Back_Donation_Energy_ev	-0.942875
PM7_Electrophilicity_ev	3.8866247182818507
OPENEYE_Name	~{N}-[4-[5-(difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-fluoro-pyridine-4-carboxamide
SMILES	c1cc(ccc1n2c(cc(n2)C(F)(F)F)OC(F)F)NC(=O)c3ccncc3F
Canonical_SMILES	FC(Oc1cc(nn1c1ccc(cc1)NC(=O)c1ccncc1F)C(F)(F)F)F
InChI	1/C17H10F6N4O2/c18-12-8-24-6-5-11(12)15(28)25-9-1-3-10(4-2-9)27-14(29-16(19)20)7-13(26-27)17(21,22)23/h1-8,16H,(H,25,28)/f/h25H
InChI_3D	1S/C17H10F6N4O2/c18-12-8-24-6-5-11(12)15(28)25-9-1-3-10(4-2-9)27-14(29-16(19)20)7-13(26-27)17(21,22)23/h1-8,16H,(H,25,28)
AuxInfo	1/1/N:3,4,1,2,5,7,6,8,11,10,9,12,13,14,15,16,17,24,25,26,27,28,29,18,21,19,20,22,23/E:(1,2)(3,4)(19,20)(21,22,23)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNOOFFFFFFHHHHHHHHHH/rB:;d1;s2;;;d5;;s5;s1d2;s3d4;s8d9;s6;d6;s9;;s13;s7d8;d13;s10s14s19;s11s15;d15;s14s16;s12;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s21;/rC:-.0015,-4.0129,0;1.7335,-4.0129,0;-.0015,-3.0077,0;1.7335,-3.0077,0;-.8675,.4975,0;1.3676,-7.0528,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-4.5104,0;.866,-2.5,0;.8675,.4975,0;.3676,-7.0516,0;1.6757,-6.0999,0;0,-1,0;3.37,-6.4597,0;-.2187,-7.8617,0;0,2.0104,0;.0539,-6.1017,0;.866,-5.5104,0;.866,-1.5,0;-.866,-1.5,0;2.6267,-5.7907,0;1.7328,-.0038,0;2.701,-7.203,0;4.039,-5.7164,0;.5914,-8.448,0;-1.0288,-7.2754,0;-.805,-8.6718,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-.4352,-2.759,0;2.1673,-2.759,0;-1.3001,.2469,0;1.6615,-7.4573,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7416,-6.7942,0;1.299,-1.25,0;
Duplicates	CHEMBL103517
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103517.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103517.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103517.sdf