CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191623_t0 (2533961)

Formula C₁₄H₁₃N₃O₃

MW 271.28

InChIKey QLEBKCOYFOEETM-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.6276

PSA 80.15

MR 73.4319

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.98765

PM7_Total_Energy_ev -3337.57104

PM7_Electronic_Energy_ev -21411.47518

PM7_Dipole_Debye 5.27455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.48

PM7_COSMO_Area_square_ang 294.52

PM7_COSMO_Volue_cubic_ang 309.31

PM7_Electron_Affinity_ev 0.48

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 8.16

PM7_Global_Hardness_ev 4.08

PM7_Global_Softness_ev 0.24509803921568626

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -1.02

PM7_Electrophilicity_ev 2.548235294117647

OPENEYE_Name methyl 2-(2-furylmethylamino)-1~{H}-benzimidazole-5-carboxylate

SMILES c1cc(oc1)CNc2nc3cc(ccc3[nH]2)C(=O)OC

Canonical_SMILES COC(=O)c1ccc2c(c1)nc([nH]2)NCc1ccco1

InChI 1/C14H13N3O3/c1-19-13(18)9-4-5-11-12(7-9)17-14(16-11)15-8-10-3-2-6-20-10/h2-7H,8H2,1H3,(H2,15,16,17)/f/h15-16H

InChI_3D 1S/C14H13N3O3/c1-19-13(18)9-4-5-11-12(7-9)17-14(16-11)15-8-10-3-2-6-20-10/h2-7H,8H2,1H3,(H2,15,16,17)

AuxInfo 1/1/N:13,1,4,2,3,6,5,14,7,10,9,8,12,11,17,16,15,18,20,19/F:m/rA:33nCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s5;s3d8;d4;;s7;;s10;s8d11;s9s11;s11s14;d12;s6s10;s12s13;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s16;s17;/rC:5.6225,2.8152,0;;.868,.5079,0;4.8792,2.1439,0;.868,-1.5037,0;6.4879,2.3142,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.2857,1.2286,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.5974,-1.5094,0;4.7857,.3625,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;-.8639,-2.507,0;6.2847,1.3346,0;-1.732,-1.0082,0;5.5701,3.3124,0;-.4337,.2487,0;.868,1.0079,0;4.3901,2.2478,0;.8677,-2.0037,0;6.9443,2.5184,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;-3.03,-1.76,0;5.2188,.1125,0;4.3527,.6125,0;2.8483,.7865,0;4.5358,-.9365,0;

Duplicates CHEMBL5191623_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191623_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191623_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191623_t0.sdf

Formula	C₁₄H₁₃N₃O₃
MW	271.28
InChIKey	QLEBKCOYFOEETM-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.6276
PSA	80.15
MR	73.4319
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.98765
PM7_Total_Energy_ev	-3337.57104
PM7_Electronic_Energy_ev	-21411.47518
PM7_Dipole_Debye	5.27455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.48
PM7_COSMO_Area_square_ang	294.52
PM7_COSMO_Volue_cubic_ang	309.31
PM7_Electron_Affinity_ev	0.48
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	8.16
PM7_Global_Hardness_ev	4.08
PM7_Global_Softness_ev	0.24509803921568626
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-1.02
PM7_Electrophilicity_ev	2.548235294117647
OPENEYE_Name	methyl 2-(2-furylmethylamino)-1~{H}-benzimidazole-5-carboxylate
SMILES	c1cc(oc1)CNc2nc3cc(ccc3[nH]2)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc2c(c1)nc([nH]2)NCc1ccco1
InChI	1/C14H13N3O3/c1-19-13(18)9-4-5-11-12(7-9)17-14(16-11)15-8-10-3-2-6-20-10/h2-7H,8H2,1H3,(H2,15,16,17)/f/h15-16H
InChI_3D	1S/C14H13N3O3/c1-19-13(18)9-4-5-11-12(7-9)17-14(16-11)15-8-10-3-2-6-20-10/h2-7H,8H2,1H3,(H2,15,16,17)
AuxInfo	1/1/N:13,1,4,2,3,6,5,14,7,10,9,8,12,11,17,16,15,18,20,19/F:m/rA:33nCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s5;s3d8;d4;;s7;;s10;s8d11;s9s11;s11s14;d12;s6s10;s12s13;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s16;s17;/rC:5.6225,2.8152,0;;.868,.5079,0;4.8792,2.1439,0;.868,-1.5037,0;6.4879,2.3142,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.2857,1.2286,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.5974,-1.5094,0;4.7857,.3625,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;-.8639,-2.507,0;6.2847,1.3346,0;-1.732,-1.0082,0;5.5701,3.3124,0;-.4337,.2487,0;.868,1.0079,0;4.3901,2.2478,0;.8677,-2.0037,0;6.9443,2.5184,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;-3.03,-1.76,0;5.2188,.1125,0;4.3527,.6125,0;2.8483,.7865,0;4.5358,-.9365,0;
Duplicates	CHEMBL5191623_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191623_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191623_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191623_t0.sdf