CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06938 (6267)

Formula C₂₁H₁₅ClF₃N₅O₂

MW 461.83

InChIKey ZJLSMLDOCGOURY-MCGURSJENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 5.9895

PSA 91.93

MR 112.957

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.98743

PM7_Total_Energy_ev -5966.36858

PM7_Electronic_Energy_ev -43630.56239

PM7_Dipole_Debye 9.54598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -1.172

PM7_COSMO_Area_square_ang 435.27

PM7_COSMO_Volue_cubic_ang 480.21

PM7_Electron_Affinity_ev 1.172

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -4.9595

PM7_Electronigativity_ev 4.9595

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 3.2470812211221123

OPENEYE_Name 4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3~{H}-benzimidazol-5-yl]oxy]-~{N}-methyl-pyridine-2-carboxamide

SMILES c1cc(cc2c1nc([nH]2)Nc3ccc(c(c3)C(F)(F)F)Cl)Oc4ccnc(c4)C(=O)NC

Canonical_SMILES CNC(=O)c1nccc(c1)Oc1ccc2c(c1)[nH]c(n2)Nc1ccc(c(c1)C(F)(F)F)Cl

InChI 1/C21H15ClF3N5O2/c1-26-19(31)18-10-13(6-7-27-18)32-12-3-5-16-17(9-12)30-20(29-16)28-11-2-4-15(22)14(8-11)21(23,24)25/h2-10H,1H3,(H,26,31)(H2,28,29,30)/f/h26,28,30H

InChI_3D 1S/C21H15ClF3N5O2/c1-26-19(31)18-10-13(6-7-27-18)32-12-3-5-16-17(9-12)30-20(29-16)28-11-2-4-15(22)14(8-11)21(23,24)25/h2-10H,1H3,(H,26,31)(H2,28,29,30)

AuxInfo 1/1/N:20,2,3,4,1,5,9,6,7,8,13,14,15,10,16,11,12,17,19,18,21,32,29,30,31,26,22,25,23,24,27,28/E:(23,24,25)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFClHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;s6;s1;s7d11;s2d6;s3d7;s5d8;s4d10;s8;;s17;;s10;s9d17;s11d18;s12s18;s13s18;s19s20;d19;s14s15;s21;s21;s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s24;s25;s26;/rC:.868,-.4979,0;5.7859,-.3608,0;;6.2885,-1.2313,0;-2.3768,.3739,0;4.2834,-1.2284,0;.868,1.5137,0;-3.2487,1.8739,0;-3.2459,-.1313,0;4.786,-2.0989,0;1.736,-.0013,0;1.736,1.0058,0;4.7859,-.3637,0;0,1.0058,0;-2.3827,1.3739,0;5.7912,-2.1047,0;-4.1178,1.3687,0;3.2858,.5022,0;-4.9838,1.8688,0;-6.7158,1.8688,0;4.2835,-2.9634,0;-4.1208,.3636,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;-5.8498,1.3688,0;-4.9837,2.8688,0;-1.5181,1.8764,0;5.1481,-3.4659,0;3.4189,-2.4609,0;3.781,-3.828,0;6.2912,-2.9707,0;.8677,-.9979,0;6.0352,.0726,0;-.4327,-.2506,0;6.7885,-1.2298,0;-1.9427,.1257,0;3.7834,-1.2277,0;.868,2.0137,0;-3.2494,2.3739,0;-3.243,-.6313,0;-6.9658,1.4358,0;-6.4658,2.3018,0;-7.1488,2.1189,0;2.8483,1.7923,0;4.5358,.9353,0;-5.8498,.8688,0;

Duplicates DB06938

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06938.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06938.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06938.sdf

Formula	C₂₁H₁₅ClF₃N₅O₂
MW	461.83
InChIKey	ZJLSMLDOCGOURY-MCGURSJENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	5.9895
PSA	91.93
MR	112.957
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.98743
PM7_Total_Energy_ev	-5966.36858
PM7_Electronic_Energy_ev	-43630.56239
PM7_Dipole_Debye	9.54598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-1.172
PM7_COSMO_Area_square_ang	435.27
PM7_COSMO_Volue_cubic_ang	480.21
PM7_Electron_Affinity_ev	1.172
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-4.9595
PM7_Electronigativity_ev	4.9595
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	3.2470812211221123
OPENEYE_Name	4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3~{H}-benzimidazol-5-yl]oxy]-~{N}-methyl-pyridine-2-carboxamide
SMILES	c1cc(cc2c1nc([nH]2)Nc3ccc(c(c3)C(F)(F)F)Cl)Oc4ccnc(c4)C(=O)NC
Canonical_SMILES	CNC(=O)c1nccc(c1)Oc1ccc2c(c1)[nH]c(n2)Nc1ccc(c(c1)C(F)(F)F)Cl
InChI	1/C21H15ClF3N5O2/c1-26-19(31)18-10-13(6-7-27-18)32-12-3-5-16-17(9-12)30-20(29-16)28-11-2-4-15(22)14(8-11)21(23,24)25/h2-10H,1H3,(H,26,31)(H2,28,29,30)/f/h26,28,30H
InChI_3D	1S/C21H15ClF3N5O2/c1-26-19(31)18-10-13(6-7-27-18)32-12-3-5-16-17(9-12)30-20(29-16)28-11-2-4-15(22)14(8-11)21(23,24)25/h2-10H,1H3,(H,26,31)(H2,28,29,30)
AuxInfo	1/1/N:20,2,3,4,1,5,9,6,7,8,13,14,15,10,16,11,12,17,19,18,21,32,29,30,31,26,22,25,23,24,27,28/E:(23,24,25)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFClHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;s6;s1;s7d11;s2d6;s3d7;s5d8;s4d10;s8;;s17;;s10;s9d17;s11d18;s12s18;s13s18;s19s20;d19;s14s15;s21;s21;s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s24;s25;s26;/rC:.868,-.4979,0;5.7859,-.3608,0;;6.2885,-1.2313,0;-2.3768,.3739,0;4.2834,-1.2284,0;.868,1.5137,0;-3.2487,1.8739,0;-3.2459,-.1313,0;4.786,-2.0989,0;1.736,-.0013,0;1.736,1.0058,0;4.7859,-.3637,0;0,1.0058,0;-2.3827,1.3739,0;5.7912,-2.1047,0;-4.1178,1.3687,0;3.2858,.5022,0;-4.9838,1.8688,0;-6.7158,1.8688,0;4.2835,-2.9634,0;-4.1208,.3636,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;-5.8498,1.3688,0;-4.9837,2.8688,0;-1.5181,1.8764,0;5.1481,-3.4659,0;3.4189,-2.4609,0;3.781,-3.828,0;6.2912,-2.9707,0;.8677,-.9979,0;6.0352,.0726,0;-.4327,-.2506,0;6.7885,-1.2298,0;-1.9427,.1257,0;3.7834,-1.2277,0;.868,2.0137,0;-3.2494,2.3739,0;-3.243,-.6313,0;-6.9658,1.4358,0;-6.4658,2.3018,0;-7.1488,2.1189,0;2.8483,1.7923,0;4.5358,.9353,0;-5.8498,.8688,0;
Duplicates	DB06938
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06938.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06938.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06938.sdf