CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189060 (2531093)

Formula C₁₁H₁₁F₂N₃O₂

MW 255.23

InChIKey VDHLQQAUYDAESQ-VTORVXMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 2.871

PSA 67.01

MR 61.4104

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.41398

PM7_Total_Energy_ev -3579.99569

PM7_Electronic_Energy_ev -20066.7089

PM7_Dipole_Debye 6.43148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.332

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 265.7

PM7_COSMO_Volue_cubic_ang 271.34

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 9.332

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -5.1445

PM7_Electronigativity_ev 5.1445

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 3.160105104477612

OPENEYE_Name isopropyl ~{N}-(5,6-difluoro-1~{H}-benzimidazol-2-yl)carbamate

SMILES c1c2c(cc(c1F)F)[nH]c(n2)NC(=O)OC(C)C

Canonical_SMILES CC(OC(=O)Nc1[nH]c2c(n1)cc(c(c2)F)F)C

InChI 1/C11H11F2N3O2/c1-5(2)18-11(17)16-10-14-8-3-6(12)7(13)4-9(8)15-10/h3-5H,1-2H3,(H2,14,15,16,17)/f/h14,16H

InChI_3D 1S/C11H11F2N3O2/c1-5(2)18-11(17)16-10-14-8-3-6(12)7(13)4-9(8)15-10/h3-5H,1-2H3,(H2,14,15,16,17)

AuxInfo 1/1/N:9,10,1,2,11,5,6,3,4,7,8,17,18,12,13,14,15,16/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/F:9,10,2,1,11,6,5,4,3,7,8,18,17,13,12,14,15,16/E:(1,2)/rA:29nCCCCCCCCCCCNNNOOFFHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;;;s9s10;s3d7;s4s7;s7s8;d8;s8s11;s5;s6;s1;s2;s9;s9;s9;s10;s10;s10;s11;s13;s14;/rC:.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;4.7859,-.3637,0;5.4199,-1.7297,0;7.1519,-.7296,0;6.2859,-1.2297,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;5.7859,-.3637,0;-.8653,-.5012,0;-.8675,1.5033,0;.8677,-.9979,0;.868,2.0137,0;5.6699,-2.1627,0;5.1699,-1.2967,0;4.9869,-1.9798,0;6.9019,-.2966,0;7.4019,-1.1626,0;7.5849,-.4796,0;6.5359,-1.6627,0;2.8483,1.7923,0;4.5358,.9353,0;

Duplicates CHEMBL5189060

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189060.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189060.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189060.sdf

Formula	C₁₁H₁₁F₂N₃O₂
MW	255.23
InChIKey	VDHLQQAUYDAESQ-VTORVXMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	2.871
PSA	67.01
MR	61.4104
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.41398
PM7_Total_Energy_ev	-3579.99569
PM7_Electronic_Energy_ev	-20066.7089
PM7_Dipole_Debye	6.43148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.332
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	265.7
PM7_COSMO_Volue_cubic_ang	271.34
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	9.332
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-5.1445
PM7_Electronigativity_ev	5.1445
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	3.160105104477612
OPENEYE_Name	isopropyl ~{N}-(5,6-difluoro-1~{H}-benzimidazol-2-yl)carbamate
SMILES	c1c2c(cc(c1F)F)[nH]c(n2)NC(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)Nc1[nH]c2c(n1)cc(c(c2)F)F)C
InChI	1/C11H11F2N3O2/c1-5(2)18-11(17)16-10-14-8-3-6(12)7(13)4-9(8)15-10/h3-5H,1-2H3,(H2,14,15,16,17)/f/h14,16H
InChI_3D	1S/C11H11F2N3O2/c1-5(2)18-11(17)16-10-14-8-3-6(12)7(13)4-9(8)15-10/h3-5H,1-2H3,(H2,14,15,16,17)
AuxInfo	1/1/N:9,10,1,2,11,5,6,3,4,7,8,17,18,12,13,14,15,16/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/F:9,10,2,1,11,6,5,4,3,7,8,18,17,13,12,14,15,16/E:(1,2)/rA:29nCCCCCCCCCCCNNNOOFFHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;;;s9s10;s3d7;s4s7;s7s8;d8;s8s11;s5;s6;s1;s2;s9;s9;s9;s10;s10;s10;s11;s13;s14;/rC:.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;4.7859,-.3637,0;5.4199,-1.7297,0;7.1519,-.7296,0;6.2859,-1.2297,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;5.7859,-.3637,0;-.8653,-.5012,0;-.8675,1.5033,0;.8677,-.9979,0;.868,2.0137,0;5.6699,-2.1627,0;5.1699,-1.2967,0;4.9869,-1.9798,0;6.9019,-.2966,0;7.4019,-1.1626,0;7.5849,-.4796,0;6.5359,-1.6627,0;2.8483,1.7923,0;4.5358,.9353,0;
Duplicates	CHEMBL5189060
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189060.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189060.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189060.sdf