CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185374_t0 (2527158)

Formula C₁₄H₁₃FN₆O₂

MW 316.3

InChIKey LBFLQDGYVVOVEZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 2.3415

PSA 98.19

MR 79.4705

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.32394

PM7_Total_Energy_ev -4063.3035

PM7_Electronic_Energy_ev -27506.3032

PM7_Dipole_Debye 4.09749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.036

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 317.76

PM7_COSMO_Volue_cubic_ang 353.08

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 10.036

PM7_Energy_Gap_ev 9.074

PM7_Global_Hardness_ev 4.537

PM7_Global_Softness_ev 0.22040996253030637

PM7_Chemical_Potential_ev -5.499

PM7_Electronigativity_ev 5.499

PM7_Back_Donation_Energy_ev -1.13425

PM7_Electrophilicity_ev 3.3324885386819485

OPENEYE_Name 1-[(4-fluorophenyl)methyl]-4-[(2-methyl-5-nitro-imidazol-1-yl)methyl]triazole

SMILES c1cc(ccc1Cn2cc(nn2)Cn3c(cnc3C)[N+](=O)[O-])F

Canonical_SMILES Fc1ccc(cc1)Cn1nnc(c1)Cn1c(C)ncc1[N](=O)O

InChI 1/C14H13FN6O2/c1-10-16-6-14(21(22)23)20(10)9-13-8-19(18-17-13)7-11-2-4-12(15)5-3-11/h2-6,8H,7,9H2,1H3

InChI_3D 1S/C14H14FN6O2/c1-10-16-6-14(21(22)23)20(10)9-13-8-19(18-17-13)7-11-2-4-12(15)5-3-11/h2-6,8H,7,9H2,1H3,(H,22,23)

AuxInfo 1/0/N:12,1,2,3,4,5,13,6,14,11,7,8,9,10,23,15,16,17,18,19,20,21,22/E:(2,3)(4,5)(22,23)/CRV:21.5/rA:36nCCCCCCCCCCCCCCNNNNNN+O-OFHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;d5;;s11;s7;s9;s5d11;s9;d16;s6s13s17;s10s11s14;s10;s20;d20;s8;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;/rC:-2.1847,6.5846,0;-.7855,7.6106,0;-2.7791,7.3953,0;-1.3799,8.4212,0;;-.3114,4.1302,0;-1.1909,6.6964,0;-2.3797,8.3177,0;.4976,3.5426,0;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;-.5996,5.89,0;.4992,2.5426,0;1.0014,0,0;1.3062,4.1336,0;.9963,5.086,0;-.0083,5.0835,0;.5007,1.5426,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.466,2.2386,0;-2.971,9.1241,0;-2.3854,6.1267,0;-.2884,7.6643,0;-3.276,7.3394,0;-1.1772,8.8783,0;-.2944,-.4041,0;-.7865,3.9741,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.1964,6.1856,0;-1.0028,5.5943,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates CHEMBL5185374_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185374_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185374_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185374_t0.sdf

Formula	C₁₄H₁₃FN₆O₂
MW	316.3
InChIKey	LBFLQDGYVVOVEZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	2.3415
PSA	98.19
MR	79.4705
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.32394
PM7_Total_Energy_ev	-4063.3035
PM7_Electronic_Energy_ev	-27506.3032
PM7_Dipole_Debye	4.09749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.036
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	317.76
PM7_COSMO_Volue_cubic_ang	353.08
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	10.036
PM7_Energy_Gap_ev	9.074
PM7_Global_Hardness_ev	4.537
PM7_Global_Softness_ev	0.22040996253030637
PM7_Chemical_Potential_ev	-5.499
PM7_Electronigativity_ev	5.499
PM7_Back_Donation_Energy_ev	-1.13425
PM7_Electrophilicity_ev	3.3324885386819485
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-4-[(2-methyl-5-nitro-imidazol-1-yl)methyl]triazole
SMILES	c1cc(ccc1Cn2cc(nn2)Cn3c(cnc3C)[N+](=O)[O-])F
Canonical_SMILES	Fc1ccc(cc1)Cn1nnc(c1)Cn1c(C)ncc1[N](=O)O
InChI	1/C14H13FN6O2/c1-10-16-6-14(21(22)23)20(10)9-13-8-19(18-17-13)7-11-2-4-12(15)5-3-11/h2-6,8H,7,9H2,1H3
InChI_3D	1S/C14H14FN6O2/c1-10-16-6-14(21(22)23)20(10)9-13-8-19(18-17-13)7-11-2-4-12(15)5-3-11/h2-6,8H,7,9H2,1H3,(H,22,23)
AuxInfo	1/0/N:12,1,2,3,4,5,13,6,14,11,7,8,9,10,23,15,16,17,18,19,20,21,22/E:(2,3)(4,5)(22,23)/CRV:21.5/rA:36nCCCCCCCCCCCCCCNNNNNN+O-OFHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;d5;;s11;s7;s9;s5d11;s9;d16;s6s13s17;s10s11s14;s10;s20;d20;s8;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;/rC:-2.1847,6.5846,0;-.7855,7.6106,0;-2.7791,7.3953,0;-1.3799,8.4212,0;;-.3114,4.1302,0;-1.1909,6.6964,0;-2.3797,8.3177,0;.4976,3.5426,0;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;-.5996,5.89,0;.4992,2.5426,0;1.0014,0,0;1.3062,4.1336,0;.9963,5.086,0;-.0083,5.0835,0;.5007,1.5426,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.466,2.2386,0;-2.971,9.1241,0;-2.3854,6.1267,0;-.2884,7.6643,0;-3.276,7.3394,0;-1.1772,8.8783,0;-.2944,-.4041,0;-.7865,3.9741,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.1964,6.1856,0;-1.0028,5.5943,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	CHEMBL5185374_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185374_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185374_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185374_t0.sdf