CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185374_t1 (2527159)

Formula C₁₄H₁₄FN₆O₂

MW 317.3

InChIKey LBFLQDGYVVOVEZ-IDIPRUSXNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 2.6643

PSA 97.25

MR 82.0137

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 222.16737

PM7_Total_Energy_ev -4070.03153

PM7_Electronic_Energy_ev -27897.40015

PM7_Dipole_Debye 13.97505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.279

PM7_LUMO_Energy_ev -5.265

PM7_COSMO_Area_square_ang 319.45

PM7_COSMO_Volue_cubic_ang 356.01

PM7_Electron_Affinity_ev 5.265

PM7_Ionization_Energy_ev 12.279

PM7_Energy_Gap_ev 7.014

PM7_Global_Hardness_ev 3.507

PM7_Global_Softness_ev 0.285143997718848

PM7_Chemical_Potential_ev -8.772

PM7_Electronigativity_ev 8.772

PM7_Back_Donation_Energy_ev -0.87675

PM7_Electrophilicity_ev 10.970627887082976

OPENEYE_Name 1-[(4-fluorophenyl)methyl]-4-[(2-methyl-5-nitro-imidazol-3-ium-1-yl)methyl]triazole

SMILES c1cc(ccc1Cn2cc(nn2)Cn3c(c[nH+]c3C)N(=O)=O)F

Canonical_SMILES Fc1ccc(cc1)Cn1nnc(c1)Cn1c(C)[nH]cc1N(=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/p+1/fC14H14FN6O2/h16H/q+1

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/h2-6,8,16H,7,9H2,1H3

AuxInfo 1/1/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)/F:m/E:m/CRV:21.5/rA:37nCCCCCCCCCCCCCCN+NNNNNOOFHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;d5;;s11;s7;s9;s5d11;s9;d16;s6s13s17;s10s11s14;s10;d20;d20;s8;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;/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;1.2948,-.4048,0;

Duplicates CHEMBL5185374_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185374_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185374_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185374_t1.sdf

Formula	C₁₄H₁₄FN₆O₂
MW	317.3
InChIKey	LBFLQDGYVVOVEZ-IDIPRUSXNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	2.6643
PSA	97.25
MR	82.0137
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	222.16737
PM7_Total_Energy_ev	-4070.03153
PM7_Electronic_Energy_ev	-27897.40015
PM7_Dipole_Debye	13.97505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.279
PM7_LUMO_Energy_ev	-5.265
PM7_COSMO_Area_square_ang	319.45
PM7_COSMO_Volue_cubic_ang	356.01
PM7_Electron_Affinity_ev	5.265
PM7_Ionization_Energy_ev	12.279
PM7_Energy_Gap_ev	7.014
PM7_Global_Hardness_ev	3.507
PM7_Global_Softness_ev	0.285143997718848
PM7_Chemical_Potential_ev	-8.772
PM7_Electronigativity_ev	8.772
PM7_Back_Donation_Energy_ev	-0.87675
PM7_Electrophilicity_ev	10.970627887082976
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-4-[(2-methyl-5-nitro-imidazol-3-ium-1-yl)methyl]triazole
SMILES	c1cc(ccc1Cn2cc(nn2)Cn3c(c[nH+]c3C)N(=O)=O)F
Canonical_SMILES	Fc1ccc(cc1)Cn1nnc(c1)Cn1c(C)[nH]cc1N(=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/p+1/fC14H14FN6O2/h16H/q+1
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/h2-6,8,16H,7,9H2,1H3
AuxInfo	1/1/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)/F:m/E:m/CRV:21.5/rA:37nCCCCCCCCCCCCCCN+NNNNNOOFHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;d5;;s11;s7;s9;s5d11;s9;d16;s6s13s17;s10s11s14;s10;d20;d20;s8;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;/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;1.2948,-.4048,0;
Duplicates	CHEMBL5185374_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185374_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185374_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185374_t1.sdf