CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111849_p7_t0 (12940)

Formula C₇H₆F₃N₄

MW 203.15

InChIKey FEJDFWPDLBQZEF-BGSSLSMRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.0328

PSA 60.26

MR 42.1341

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.56

PM7_Total_Energy_ev -3075.35492

PM7_Electronic_Energy_ev -14427.03525

PM7_Dipole_Debye 7.87747

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.977

PM7_LUMO_Energy_ev -5.226

PM7_COSMO_Area_square_ang 204.45

PM7_COSMO_Volue_cubic_ang 204.83

PM7_Electron_Affinity_ev 5.226

PM7_Ionization_Energy_ev 13.977

PM7_Energy_Gap_ev 8.751

PM7_Global_Hardness_ev 4.3755

PM7_Global_Softness_ev 0.22854530910753057

PM7_Chemical_Potential_ev -9.6015

PM7_Electronigativity_ev 9.6015

PM7_Back_Donation_Energy_ev -1.093875

PM7_Electrophilicity_ev 10.53465915323963

OPENEYE_Name 2-(1~{H}-imidazol-4-yl)-4-(trifluoromethyl)-1~{H}-imidazol-3-ium

SMILES c1c(nc[nH]1)c2[nH+]c(c[nH]2)C(F)(F)F

Canonical_SMILES FC(c1c[nH]c([nH]1)c1c[nH]cn1)(F)F

InChI 1/C7H5F3N4/c8-7(9,10)5-2-12-6(14-5)4-1-11-3-13-4/h1-3H,(H,11,13)(H,12,14)/p+1/fC7H6F3N4/h11-12,14H/q+1

InChI_3D 1S/C7H6F3N4/c8-7(9,10)5-2-12-6(14-5)4-1-11-3-13-4/h1-3,12,14H,(H,11,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,13,14,10,11,8,9/E:(8,9,10)/F:m/E:m/rA:20nCCCCCCCNN+NNFFFHHHHHH/rB:;;d1;d2;s4;s5;d3s4;s5d6;s1s3;s2s6;s7;s7;s7;s1;s2;s3;s10;s11;s9;/rC:;-.7852,-3.3021,0;1.6196,0,0;.3065,-.9519,0;-1.5926,-2.7121,0;-.2824,-1.7601,0;-2.5436,-3.0215,0;1.3079,-.9519,0;-1.2868,-1.7598,0;.8072,.5907,0;.025,-2.7135,0;-2.2342,-3.9724,0;-2.853,-2.0706,0;-3.4945,-3.3309,0;-.4756,.1543,0;-.7858,-3.8021,0;2.0953,.1539,0;.8064,1.0907,0;.5003,-2.8685,0;-1.5813,-1.3557,0;

Duplicates CHEMBL111849_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111849_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111849_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111849_p7_t0.sdf

Formula	C₇H₆F₃N₄
MW	203.15
InChIKey	FEJDFWPDLBQZEF-BGSSLSMRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.0328
PSA	60.26
MR	42.1341
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.56
PM7_Total_Energy_ev	-3075.35492
PM7_Electronic_Energy_ev	-14427.03525
PM7_Dipole_Debye	7.87747
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.977
PM7_LUMO_Energy_ev	-5.226
PM7_COSMO_Area_square_ang	204.45
PM7_COSMO_Volue_cubic_ang	204.83
PM7_Electron_Affinity_ev	5.226
PM7_Ionization_Energy_ev	13.977
PM7_Energy_Gap_ev	8.751
PM7_Global_Hardness_ev	4.3755
PM7_Global_Softness_ev	0.22854530910753057
PM7_Chemical_Potential_ev	-9.6015
PM7_Electronigativity_ev	9.6015
PM7_Back_Donation_Energy_ev	-1.093875
PM7_Electrophilicity_ev	10.53465915323963
OPENEYE_Name	2-(1~{H}-imidazol-4-yl)-4-(trifluoromethyl)-1~{H}-imidazol-3-ium
SMILES	c1c(nc[nH]1)c2[nH+]c(c[nH]2)C(F)(F)F
Canonical_SMILES	FC(c1c[nH]c([nH]1)c1c[nH]cn1)(F)F
InChI	1/C7H5F3N4/c8-7(9,10)5-2-12-6(14-5)4-1-11-3-13-4/h1-3H,(H,11,13)(H,12,14)/p+1/fC7H6F3N4/h11-12,14H/q+1
InChI_3D	1S/C7H6F3N4/c8-7(9,10)5-2-12-6(14-5)4-1-11-3-13-4/h1-3,12,14H,(H,11,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,13,14,10,11,8,9/E:(8,9,10)/F:m/E:m/rA:20nCCCCCCCNN+NNFFFHHHHHH/rB:;;d1;d2;s4;s5;d3s4;s5d6;s1s3;s2s6;s7;s7;s7;s1;s2;s3;s10;s11;s9;/rC:;-.7852,-3.3021,0;1.6196,0,0;.3065,-.9519,0;-1.5926,-2.7121,0;-.2824,-1.7601,0;-2.5436,-3.0215,0;1.3079,-.9519,0;-1.2868,-1.7598,0;.8072,.5907,0;.025,-2.7135,0;-2.2342,-3.9724,0;-2.853,-2.0706,0;-3.4945,-3.3309,0;-.4756,.1543,0;-.7858,-3.8021,0;2.0953,.1539,0;.8064,1.0907,0;.5003,-2.8685,0;-1.5813,-1.3557,0;
Duplicates	CHEMBL111849_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111849_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111849_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111849_p7_t0.sdf