CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191623_t1 (2533962)

Formula C₁₄H₁₃N₃O₃

MW 271.28

InChIKey QLEBKCOYFOEETM-KJQBJTEXNA-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 -21.41748

PM7_Total_Energy_ev -3337.55014

PM7_Electronic_Energy_ev -21781.66426

PM7_Dipole_Debye 7.54038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 290.43

PM7_COSMO_Volue_cubic_ang 309.17

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 8.117

PM7_Global_Hardness_ev 4.0585

PM7_Global_Softness_ev 0.24639645189109277

PM7_Chemical_Potential_ev -4.5475

PM7_Electronigativity_ev 4.5475

PM7_Back_Donation_Energy_ev -1.014625

PM7_Electrophilicity_ev 2.547709282986325

OPENEYE_Name methyl 2-(2-furylmethylamino)-3~{H}-benzimidazole-5-carboxylate

SMILES c1cc(oc1)CNc2[nH]c3cc(ccc3n2)C(=O)OC

Canonical_SMILES COC(=O)c1ccc2c(c1)[nH]c(n2)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/h15,17H

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;s8s11;s9d11;s11s14;d12;s6s10;s12s13;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s17;/rC:5.6225,3.821,0;;.868,-.4979,0;4.8792,3.1497,0;.868,1.5137,0;6.4879,3.32,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;5.2857,2.2344,0;3.2858,.5022,0;-.8675,1.5033,0;-2.5995,1.4982,0;4.7857,1.3683,0;2.6938,1.3168,0;2.6938,-.3126,0;4.2858,.5023,0;-.8704,2.5033,0;6.2847,2.3404,0;-1.732,1.0008,0;5.5701,4.3182,0;-.4327,-.2506,0;.8677,-.9979,0;4.3901,3.2536,0;.868,2.0137,0;6.9443,3.5242,0;-2.8483,1.0645,0;-2.3508,1.932,0;-3.0333,1.747,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;4.5358,.0693,0;

Duplicates CHEMBL5191623_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191623_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191623_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191623_t1.sdf

Formula	C₁₄H₁₃N₃O₃
MW	271.28
InChIKey	QLEBKCOYFOEETM-KJQBJTEXNA-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	-21.41748
PM7_Total_Energy_ev	-3337.55014
PM7_Electronic_Energy_ev	-21781.66426
PM7_Dipole_Debye	7.54038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	290.43
PM7_COSMO_Volue_cubic_ang	309.17
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	8.117
PM7_Global_Hardness_ev	4.0585
PM7_Global_Softness_ev	0.24639645189109277
PM7_Chemical_Potential_ev	-4.5475
PM7_Electronigativity_ev	4.5475
PM7_Back_Donation_Energy_ev	-1.014625
PM7_Electrophilicity_ev	2.547709282986325
OPENEYE_Name	methyl 2-(2-furylmethylamino)-3~{H}-benzimidazole-5-carboxylate
SMILES	c1cc(oc1)CNc2[nH]c3cc(ccc3n2)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc2c(c1)[nH]c(n2)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/h15,17H
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;s8s11;s9d11;s11s14;d12;s6s10;s12s13;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s17;/rC:5.6225,3.821,0;;.868,-.4979,0;4.8792,3.1497,0;.868,1.5137,0;6.4879,3.32,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;5.2857,2.2344,0;3.2858,.5022,0;-.8675,1.5033,0;-2.5995,1.4982,0;4.7857,1.3683,0;2.6938,1.3168,0;2.6938,-.3126,0;4.2858,.5023,0;-.8704,2.5033,0;6.2847,2.3404,0;-1.732,1.0008,0;5.5701,4.3182,0;-.4327,-.2506,0;.8677,-.9979,0;4.3901,3.2536,0;.868,2.0137,0;6.9443,3.5242,0;-2.8483,1.0645,0;-2.3508,1.932,0;-3.0333,1.747,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;4.5358,.0693,0;
Duplicates	CHEMBL5191623_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191623_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191623_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191623_t1.sdf