CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15333 (12392)

Formula C₂₁H₂₃F₂N₃O

MW 371.43

InChIKey FPGNKXCEPARJDI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 4.8803

PSA 46.92

MR 102.091

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.50182

PM7_Total_Energy_ev -4674.59098

PM7_Electronic_Energy_ev -36741.54075

PM7_Dipole_Debye 4.05339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 378.76

PM7_COSMO_Volue_cubic_ang 446.73

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -5.173

PM7_Electronigativity_ev 5.173

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 3.148967874794069

OPENEYE_Name ~{N}-[(1~{S})-1-(4-~{tert}-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide

SMILES c1cc(ccc1C(C)NC(=O)Cn2cnc3c2c(c(cc3)F)F)C(C)(C)C

Canonical_SMILES O=C(Cn1cnc2c1c(F)c(cc2)F)N[C@H](c1ccc(cc1)C(C)(C)C)C

InChI 1/C21H23F2N3O/c1-13(14-5-7-15(8-6-14)21(2,3)4)25-18(27)11-26-12-24-17-10-9-16(22)19(23)20(17)26/h5-10,12-13H,11H2,1-4H3,(H,25,27)/f/h25H

InChI_3D 1S/C21H23F2N3O/c1-13(14-5-7-15(8-6-14)21(2,3)4)25-18(27)11-26-12-24-17-10-9-16(22)19(23)20(17)26/h5-10,12-13H,11H2,1-4H3,(H,25,27)/t13-/m0/s1

AuxInfo 1/1/N:15,16,17,18,1,2,3,4,6,5,19,7,20,8,9,12,10,14,13,11,21,26,27,22,24,23,25/E:(2,3,4)(5,6)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;d10;s6;s11d12;;;;;;s14;s8s15;s9s16s17s18;d7s10;s7s11s19;s14s20;d14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s24;/rC:4.4687,6.7834,0;6.1187,6.2472,0;4.7793,7.7394,0;6.4294,7.2032,0;.868,-.4979,0;;3.2858,.5022,0;5.1399,6.0421,0;5.7613,7.9541,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;.868,1.5137,0;3.3119,3.2189,0;5.5501,4.0688,0;5.351,9.9275,0;7.2531,9.3094,0;6.6111,10.5695,0;3.0028,2.2678,0;4.5991,4.3778,0;6.3021,9.6185,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2901,3.4268,0;2.6428,3.9621,0;-.8675,1.5033,0;.868,2.5137,0;3.9797,6.6787,0;6.4527,5.8751,0;4.4437,8.11,0;6.9188,7.3057,0;.8677,-.9979,0;-.4327,-.2506,0;3.7858,.5022,0;5.7047,4.5443,0;5.3956,3.5932,0;6.0257,3.9142,0;5.1965,9.452,0;5.5056,10.403,0;4.8755,10.082,0;7.4077,9.7849,0;7.0986,8.8339,0;7.7287,9.1549,0;6.1356,10.724,0;7.0867,10.415,0;6.7657,11.045,0;3.4784,2.1133,0;2.5273,2.4224,0;4.1236,4.5323,0;4.6246,3.0552,0;

Duplicates DB15333

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15333.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15333.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15333.sdf

Formula	C₂₁H₂₃F₂N₃O
MW	371.43
InChIKey	FPGNKXCEPARJDI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	4.8803
PSA	46.92
MR	102.091
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.50182
PM7_Total_Energy_ev	-4674.59098
PM7_Electronic_Energy_ev	-36741.54075
PM7_Dipole_Debye	4.05339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	378.76
PM7_COSMO_Volue_cubic_ang	446.73
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-5.173
PM7_Electronigativity_ev	5.173
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	3.148967874794069
OPENEYE_Name	~{N}-[(1~{S})-1-(4-~{tert}-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide
SMILES	c1cc(ccc1C(C)NC(=O)Cn2cnc3c2c(c(cc3)F)F)C(C)(C)C
Canonical_SMILES	O=C(Cn1cnc2c1c(F)c(cc2)F)N[C@H](c1ccc(cc1)C(C)(C)C)C
InChI	1/C21H23F2N3O/c1-13(14-5-7-15(8-6-14)21(2,3)4)25-18(27)11-26-12-24-17-10-9-16(22)19(23)20(17)26/h5-10,12-13H,11H2,1-4H3,(H,25,27)/f/h25H
InChI_3D	1S/C21H23F2N3O/c1-13(14-5-7-15(8-6-14)21(2,3)4)25-18(27)11-26-12-24-17-10-9-16(22)19(23)20(17)26/h5-10,12-13H,11H2,1-4H3,(H,25,27)/t13-/m0/s1
AuxInfo	1/1/N:15,16,17,18,1,2,3,4,6,5,19,7,20,8,9,12,10,14,13,11,21,26,27,22,24,23,25/E:(2,3,4)(5,6)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;d10;s6;s11d12;;;;;;s14;s8s15;s9s16s17s18;d7s10;s7s11s19;s14s20;d14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s24;/rC:4.4687,6.7834,0;6.1187,6.2472,0;4.7793,7.7394,0;6.4294,7.2032,0;.868,-.4979,0;;3.2858,.5022,0;5.1399,6.0421,0;5.7613,7.9541,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;.868,1.5137,0;3.3119,3.2189,0;5.5501,4.0688,0;5.351,9.9275,0;7.2531,9.3094,0;6.6111,10.5695,0;3.0028,2.2678,0;4.5991,4.3778,0;6.3021,9.6185,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2901,3.4268,0;2.6428,3.9621,0;-.8675,1.5033,0;.868,2.5137,0;3.9797,6.6787,0;6.4527,5.8751,0;4.4437,8.11,0;6.9188,7.3057,0;.8677,-.9979,0;-.4327,-.2506,0;3.7858,.5022,0;5.7047,4.5443,0;5.3956,3.5932,0;6.0257,3.9142,0;5.1965,9.452,0;5.5056,10.403,0;4.8755,10.082,0;7.4077,9.7849,0;7.0986,8.8339,0;7.7287,9.1549,0;6.1356,10.724,0;7.0867,10.415,0;6.7657,11.045,0;3.4784,2.1133,0;2.5273,2.4224,0;4.1236,4.5323,0;4.6246,3.0552,0;
Duplicates	DB15333
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15333.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15333.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15333.sdf