CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01347 (1538)

Formula C₂₅H₂₂BrF₃N₄O₄S

MW 611.44

InChIKey DUEWVPTZCSAMNB-QDIHOGQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.92

logP 7.7614

PSA 128.6

MR 139.679

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.36456

PM7_Total_Energy_ev -7087.81712

PM7_Electronic_Energy_ev -64852.91818

PM7_Dipole_Debye 4.42136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.146

PM7_LUMO_Energy_ev -1.355

PM7_COSMO_Area_square_ang 483.29

PM7_COSMO_Volue_cubic_ang 606.95

PM7_Electron_Affinity_ev 1.355

PM7_Ionization_Energy_ev 9.146

PM7_Energy_Gap_ev 7.791

PM7_Global_Hardness_ev 3.8955

PM7_Global_Softness_ev 0.2567064561673726

PM7_Chemical_Potential_ev -5.2505

PM7_Electronigativity_ev 5.2505

PM7_Back_Donation_Energy_ev -0.973875

PM7_Electrophilicity_ev 3.5384097355923503

OPENEYE_Name 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-imidazole-4-carboxamide

SMILES c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CC)C5CC5)C(=O)N)Br)NS(=O)(=O)C(F)(F)F

Canonical_SMILES CCc1nc(c(n1Cc1ccc2c(c1)c(Br)c(o2)c1ccccc1NS(=O)(=O)C(F)(F)F)C(=O)N)C1CC1

InChI 1/C25H22BrF3N4O4S/c1-2-19-31-21(14-8-9-14)22(24(30)34)33(19)12-13-7-10-18-16(11-13)20(26)23(37-18)15-5-3-4-6-17(15)32-38(35,36)25(27,28)29/h3-7,10-11,14,32H,2,8-9,12H2,1H3,(H2,30,34)/f/h30H2

InChI_3D 1S/C25H22BrF3N4O4S/c1-2-19-31-21(14-8-9-14)22(24(30)34)33(19)12-13-7-10-18-16(11-13)20(26)23(37-18)15-5-3-4-6-17(15)32-38(35,36)25(27,28)29/h3-7,10-11,14,32H,2,8-9,12H2,1H3,(H2,30,34)

AuxInfo 1/1/N:22,24,1,2,3,5,4,19,20,6,7,23,10,21,9,8,11,12,17,13,16,15,14,18,25,38,34,35,36,28,26,29,27,30,31,32,33,37/E:(8,9)(27,28,29)(35,36)/F:m/E:m/CRV:38.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;d5s9;s6d8;s8;s9d13;;d15;;s15;;s19;s16s19s20;;s10;s17s22;;s16d17;s15s17s23;s18;s11;d18;;;s12s14;s25;s25;s25;s25s29d31d32;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s28;s28;s29;/rC:4.0168,7.4169,0;3.5217,8.2858,0;3.5169,6.5508,0;-.0669,3.0935,0;2.5165,8.2886,0;-.073,4.0992,0;1.6692,3.0936,0;1.6731,4.0936,0;2.5117,6.5536,0;.8041,2.5907,0;2.0064,7.4226,0;.8009,4.597,0;2.4215,4.7675,0;2.0118,5.6875,0;;.3065,-.9519,0;1.6196,0,0;-.9512,.3087,0;.4121,-2.4823,0;-.5584,-2.7232,0;-.2824,-1.7601,0;3.5225,.6155,0;.8057,1.5907,0;2.5711,.3078,0;-.7387,9.1623,0;1.3079,-.9519,0;.8072,.5907,0;-1.1595,1.2867,0;.2564,7.4275,0;-1.6941,-.3608,0;-1.1086,7.7973,0;.6263,8.7925,0;1.0103,5.5821,0;-1.2363,10.0298,0;-1.6062,8.6648,0;.1287,9.6599,0;-.2412,8.2949,0;3.3997,4.5596,0;4.5168,7.4155,0;3.7736,8.7177,0;3.7663,6.1175,0;-.4992,2.8422,0;2.269,8.7231,0;-.506,4.3492,0;2.1021,2.8434,0;.6149,-2.9393,0;.8271,-2.2034,0;-1.0556,-2.6709,0;-.5238,-3.222,0;-.7316,-1.5407,0;3.6764,.1398,0;3.3687,1.0912,0;3.9983,.7694,0;1.3057,1.5915,0;.3057,1.5899,0;2.7249,-.168,0;2.4172,.7835,0;-.788,1.6214,0;-1.6351,1.441,0;.0052,6.9952,0;

Duplicates DB01347

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01347.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01347.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01347.sdf

Formula	C₂₅H₂₂BrF₃N₄O₄S
MW	611.44
InChIKey	DUEWVPTZCSAMNB-QDIHOGQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.92
logP	7.7614
PSA	128.6
MR	139.679
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.36456
PM7_Total_Energy_ev	-7087.81712
PM7_Electronic_Energy_ev	-64852.91818
PM7_Dipole_Debye	4.42136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.146
PM7_LUMO_Energy_ev	-1.355
PM7_COSMO_Area_square_ang	483.29
PM7_COSMO_Volue_cubic_ang	606.95
PM7_Electron_Affinity_ev	1.355
PM7_Ionization_Energy_ev	9.146
PM7_Energy_Gap_ev	7.791
PM7_Global_Hardness_ev	3.8955
PM7_Global_Softness_ev	0.2567064561673726
PM7_Chemical_Potential_ev	-5.2505
PM7_Electronigativity_ev	5.2505
PM7_Back_Donation_Energy_ev	-0.973875
PM7_Electrophilicity_ev	3.5384097355923503
OPENEYE_Name	3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethyl-imidazole-4-carboxamide
SMILES	c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CC)C5CC5)C(=O)N)Br)NS(=O)(=O)C(F)(F)F
Canonical_SMILES	CCc1nc(c(n1Cc1ccc2c(c1)c(Br)c(o2)c1ccccc1NS(=O)(=O)C(F)(F)F)C(=O)N)C1CC1
InChI	1/C25H22BrF3N4O4S/c1-2-19-31-21(14-8-9-14)22(24(30)34)33(19)12-13-7-10-18-16(11-13)20(26)23(37-18)15-5-3-4-6-17(15)32-38(35,36)25(27,28)29/h3-7,10-11,14,32H,2,8-9,12H2,1H3,(H2,30,34)/f/h30H2
InChI_3D	1S/C25H22BrF3N4O4S/c1-2-19-31-21(14-8-9-14)22(24(30)34)33(19)12-13-7-10-18-16(11-13)20(26)23(37-18)15-5-3-4-6-17(15)32-38(35,36)25(27,28)29/h3-7,10-11,14,32H,2,8-9,12H2,1H3,(H2,30,34)
AuxInfo	1/1/N:22,24,1,2,3,5,4,19,20,6,7,23,10,21,9,8,11,12,17,13,16,15,14,18,25,38,34,35,36,28,26,29,27,30,31,32,33,37/E:(8,9)(27,28,29)(35,36)/F:m/E:m/CRV:38.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;d5s9;s6d8;s8;s9d13;;d15;;s15;;s19;s16s19s20;;s10;s17s22;;s16d17;s15s17s23;s18;s11;d18;;;s12s14;s25;s25;s25;s25s29d31d32;s13;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s28;s28;s29;/rC:4.0168,7.4169,0;3.5217,8.2858,0;3.5169,6.5508,0;-.0669,3.0935,0;2.5165,8.2886,0;-.073,4.0992,0;1.6692,3.0936,0;1.6731,4.0936,0;2.5117,6.5536,0;.8041,2.5907,0;2.0064,7.4226,0;.8009,4.597,0;2.4215,4.7675,0;2.0118,5.6875,0;;.3065,-.9519,0;1.6196,0,0;-.9512,.3087,0;.4121,-2.4823,0;-.5584,-2.7232,0;-.2824,-1.7601,0;3.5225,.6155,0;.8057,1.5907,0;2.5711,.3078,0;-.7387,9.1623,0;1.3079,-.9519,0;.8072,.5907,0;-1.1595,1.2867,0;.2564,7.4275,0;-1.6941,-.3608,0;-1.1086,7.7973,0;.6263,8.7925,0;1.0103,5.5821,0;-1.2363,10.0298,0;-1.6062,8.6648,0;.1287,9.6599,0;-.2412,8.2949,0;3.3997,4.5596,0;4.5168,7.4155,0;3.7736,8.7177,0;3.7663,6.1175,0;-.4992,2.8422,0;2.269,8.7231,0;-.506,4.3492,0;2.1021,2.8434,0;.6149,-2.9393,0;.8271,-2.2034,0;-1.0556,-2.6709,0;-.5238,-3.222,0;-.7316,-1.5407,0;3.6764,.1398,0;3.3687,1.0912,0;3.9983,.7694,0;1.3057,1.5915,0;.3057,1.5899,0;2.7249,-.168,0;2.4172,.7835,0;-.788,1.6214,0;-1.6351,1.441,0;.0052,6.9952,0;
Duplicates	DB01347
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01347.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01347.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01347.sdf