CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110043_p0_t0 (10827)

Formula C₁₄H₈F₃N₅

MW 303.25

InChIKey JPMSQYYVZXEVOF-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.35728

PSA 81.15

MR 71.3224

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.8912

PM7_Total_Energy_ev -4154.30676

PM7_Electronic_Energy_ev -23949.25532

PM7_Dipole_Debye 0.41543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.52

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 304.75

PM7_COSMO_Volue_cubic_ang 320.8

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 9.52

PM7_Energy_Gap_ev 8.423

PM7_Global_Hardness_ev 4.2115

PM7_Global_Softness_ev 0.23744509082274723

PM7_Chemical_Potential_ev -5.3085

PM7_Electronigativity_ev 5.3085

PM7_Back_Donation_Energy_ev -1.052875

PM7_Electrophilicity_ev 3.3456217796509558

OPENEYE_Name 2-[4-[4-(trifluoromethyl)phenyl]-1~{H}-imidazol-2-yl]-1~{H}-imidazole-4-carbonitrile

SMILES C(#N)c1c[nH]c(n1)c2nc(c[nH]2)c3ccc(cc3)C(F)(F)F

Canonical_SMILES N#Cc1c[nH]c(n1)c1[nH]cc(n1)c1ccc(cc1)C(F)(F)F

InChI 1/C14H8F3N5/c15-14(16,17)9-3-1-8(2-4-9)11-7-20-13(22-11)12-19-6-10(5-18)21-12/h1-4,6-7H,(H,19,21)(H,20,22)/f/h19-20H

InChI_3D 1S/C14H8F3N5/c15-14(16,17)9-3-1-8(2-4-9)11-7-20-13(22-11)12-19-6-10(5-18)21-12/h1-4,6-7H,(H,19,21)(H,20,22)

AuxInfo 1/1/N:2,3,4,5,1,6,7,9,10,8,11,12,13,14,20,21,22,15,18,19,16,17/E:(1,2)(3,4)(15,16,17)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNNNNFFFHHHHHHHH/rB:;;d2;s3;;;s1d6;s2d3;s4d5;d7s9;;s12;s10;t1;s8d12;s11d13;s6s12;s7s13;s14;s14;s14;s2;s3;s4;s5;s6;s7;s18;s19;/rC:-.2824,-1.7601,0;4.0648,2.9808,0;5.4671,1.9592,0;4.6568,3.7933,0;6.059,2.7716,0;;4.1907,.3078,0;.3065,-.9519,0;4.473,2.0679,0;5.6569,3.6928,0;3.8842,1.2597,0;1.6196,0,0;2.5711,.3078,0;6.2457,4.501,0;-.8712,-2.5684,0;1.3079,-.9519,0;2.8828,1.2597,0;.8072,.5907,0;3.3835,-.2829,0;5.4375,5.0899,0;7.054,3.9121,0;6.8346,5.3092,0;3.5676,3.033,0;5.6692,1.5018,0;4.4526,4.2497,0;6.5561,2.7172,0;-.4756,.1543,0;4.6663,.1534,0;.8064,1.0907,0;3.3842,-.7829,0;

Duplicates CHEMBL110043_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110043_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110043_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110043_p0_t0.sdf

Formula	C₁₄H₈F₃N₅
MW	303.25
InChIKey	JPMSQYYVZXEVOF-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.35728
PSA	81.15
MR	71.3224
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.8912
PM7_Total_Energy_ev	-4154.30676
PM7_Electronic_Energy_ev	-23949.25532
PM7_Dipole_Debye	0.41543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.52
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	304.75
PM7_COSMO_Volue_cubic_ang	320.8
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	9.52
PM7_Energy_Gap_ev	8.423
PM7_Global_Hardness_ev	4.2115
PM7_Global_Softness_ev	0.23744509082274723
PM7_Chemical_Potential_ev	-5.3085
PM7_Electronigativity_ev	5.3085
PM7_Back_Donation_Energy_ev	-1.052875
PM7_Electrophilicity_ev	3.3456217796509558
OPENEYE_Name	2-[4-[4-(trifluoromethyl)phenyl]-1~{H}-imidazol-2-yl]-1~{H}-imidazole-4-carbonitrile
SMILES	C(#N)c1c[nH]c(n1)c2nc(c[nH]2)c3ccc(cc3)C(F)(F)F
Canonical_SMILES	N#Cc1c[nH]c(n1)c1[nH]cc(n1)c1ccc(cc1)C(F)(F)F
InChI	1/C14H8F3N5/c15-14(16,17)9-3-1-8(2-4-9)11-7-20-13(22-11)12-19-6-10(5-18)21-12/h1-4,6-7H,(H,19,21)(H,20,22)/f/h19-20H
InChI_3D	1S/C14H8F3N5/c15-14(16,17)9-3-1-8(2-4-9)11-7-20-13(22-11)12-19-6-10(5-18)21-12/h1-4,6-7H,(H,19,21)(H,20,22)
AuxInfo	1/1/N:2,3,4,5,1,6,7,9,10,8,11,12,13,14,20,21,22,15,18,19,16,17/E:(1,2)(3,4)(15,16,17)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNNNNFFFHHHHHHHH/rB:;;d2;s3;;;s1d6;s2d3;s4d5;d7s9;;s12;s10;t1;s8d12;s11d13;s6s12;s7s13;s14;s14;s14;s2;s3;s4;s5;s6;s7;s18;s19;/rC:-.2824,-1.7601,0;4.0648,2.9808,0;5.4671,1.9592,0;4.6568,3.7933,0;6.059,2.7716,0;;4.1907,.3078,0;.3065,-.9519,0;4.473,2.0679,0;5.6569,3.6928,0;3.8842,1.2597,0;1.6196,0,0;2.5711,.3078,0;6.2457,4.501,0;-.8712,-2.5684,0;1.3079,-.9519,0;2.8828,1.2597,0;.8072,.5907,0;3.3835,-.2829,0;5.4375,5.0899,0;7.054,3.9121,0;6.8346,5.3092,0;3.5676,3.033,0;5.6692,1.5018,0;4.4526,4.2497,0;6.5561,2.7172,0;-.4756,.1543,0;4.6663,.1534,0;.8064,1.0907,0;3.3842,-.7829,0;
Duplicates	CHEMBL110043_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110043_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110043_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110043_p0_t0.sdf