CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188391 (2530366)

Formula C₁₆H₁₄FN₃O₂

MW 299.31

InChIKey YBCNIWQNKINDQE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.0463

PSA 56.15

MR 81.6592

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.2106

PM7_Total_Energy_ev -3767.45876

PM7_Electronic_Energy_ev -24649.30131

PM7_Dipole_Debye 7.78997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 316.98

PM7_COSMO_Volue_cubic_ang 341.85

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 2.832986475840336

OPENEYE_Name 4-fluoro-~{N}-(6-methoxy-1-methyl-benzimidazol-2-yl)benzamide

SMILES c1cc(ccc1C(=O)Nc2nc3ccc(cc3n2C)OC)F

Canonical_SMILES COc1ccc2c(c1)n(C)c(n2)NC(=O)c1ccc(cc1)F

InChI 1/C16H14FN3O2/c1-20-14-9-12(22-2)7-8-13(14)18-16(20)19-15(21)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H,18,19,21)/f/h19H

InChI_3D 1S/C16H14FN3O2/c1-20-14-9-12(22-2)7-8-13(14)18-16(20)19-15(21)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H,18,19,21)

AuxInfo 1/1/N:15,16,1,2,5,6,4,3,7,8,12,11,9,10,14,13,22,17,19,18,20,21/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s7d9;s4d7;s5d6;;s8;;;s9d13;s10s13s15;s13s14;d14;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s19;/rC:6.2834,-1.2312,0;6.2833,.5038,0;.868,-.4979,0;;7.2886,-1.2311,0;7.2885,.5039,0;.868,1.5137,0;5.7859,-.3637,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;7.7963,-.3636,0;3.2858,.5022,0;4.7859,-.3637,0;3.0028,2.2678,0;-1.732,1.0008,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;-.8675,1.5033,0;8.7963,-.3635,0;6.0328,-1.6638,0;6.0326,.9365,0;.8677,-.9979,0;-.4327,-.2506,0;7.5373,-1.6648,0;7.5372,.9377,0;.868,2.0137,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;4.5358,.9353,0;

Duplicates CHEMBL5188391

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188391.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188391.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188391.sdf

Formula	C₁₆H₁₄FN₃O₂
MW	299.31
InChIKey	YBCNIWQNKINDQE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.0463
PSA	56.15
MR	81.6592
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.2106
PM7_Total_Energy_ev	-3767.45876
PM7_Electronic_Energy_ev	-24649.30131
PM7_Dipole_Debye	7.78997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	316.98
PM7_COSMO_Volue_cubic_ang	341.85
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	2.832986475840336
OPENEYE_Name	4-fluoro-~{N}-(6-methoxy-1-methyl-benzimidazol-2-yl)benzamide
SMILES	c1cc(ccc1C(=O)Nc2nc3ccc(cc3n2C)OC)F
Canonical_SMILES	COc1ccc2c(c1)n(C)c(n2)NC(=O)c1ccc(cc1)F
InChI	1/C16H14FN3O2/c1-20-14-9-12(22-2)7-8-13(14)18-16(20)19-15(21)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H,18,19,21)/f/h19H
InChI_3D	1S/C16H14FN3O2/c1-20-14-9-12(22-2)7-8-13(14)18-16(20)19-15(21)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H,18,19,21)
AuxInfo	1/1/N:15,16,1,2,5,6,4,3,7,8,12,11,9,10,14,13,22,17,19,18,20,21/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s7d9;s4d7;s5d6;;s8;;;s9d13;s10s13s15;s13s14;d14;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s19;/rC:6.2834,-1.2312,0;6.2833,.5038,0;.868,-.4979,0;;7.2886,-1.2311,0;7.2885,.5039,0;.868,1.5137,0;5.7859,-.3637,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;7.7963,-.3636,0;3.2858,.5022,0;4.7859,-.3637,0;3.0028,2.2678,0;-1.732,1.0008,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;-.8675,1.5033,0;8.7963,-.3635,0;6.0328,-1.6638,0;6.0326,.9365,0;.8677,-.9979,0;-.4327,-.2506,0;7.5373,-1.6648,0;7.5372,.9377,0;.868,2.0137,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;4.5358,.9353,0;
Duplicates	CHEMBL5188391
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188391.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188391.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188391.sdf