CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107477 (7981)

Formula C₂₅H₂₃BrN₆O₃

MW 535.4

InChIKey COAGAIOJVXQZEW-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.13

logP 5.3347

PSA 111.72

MR 134.881

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.16179

PM7_Total_Energy_ev -5603.49136

PM7_Electronic_Energy_ev -51249.38261

PM7_Dipole_Debye 3.91614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 474.59

PM7_COSMO_Volue_cubic_ang 558.47

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -4.8525

PM7_Electronigativity_ev 4.8525

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 3.0215265302194276

OPENEYE_Name ethyl 3-[[3-bromo-2-[2-(2~{H}-tetrazol-5-yl)phenyl]benzofuran-5-yl]methyl]-2-ethyl-5-methyl-imidazole-4-carboxylate

SMILES c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CC)C)C(=O)OCC)Br)c5nn[nH]n5

Canonical_SMILES CCOC(=O)c1c(C)nc(n1Cc1ccc2c(c1)c(Br)c(o2)c1ccccc1c1n[nH]nn1)CC

InChI 1/C25H23BrN6O3/c1-4-20-27-14(3)22(25(33)34-5-2)32(20)13-15-10-11-19-18(12-15)21(26)23(35-19)16-8-6-7-9-17(16)24-28-30-31-29-24/h6-12H,4-5,13H2,1-3H3,(H,28,29,30,31)/f/h30H

InChI_3D 1S/C25H23BrN6O3/c1-4-20-27-14(3)22(25(33)34-5-2)32(20)13-15-10-11-19-18(12-15)21(26)23(35-19)16-8-6-7-9-17(16)24-28-30-31-29-24/h6-12H,4-5,13H2,1-3H3,(H,28,29,30,31)

AuxInfo 1/1/N:21,22,20,24,25,1,2,3,4,5,6,7,23,16,11,9,10,8,12,18,13,15,14,17,19,35,26,27,28,29,30,31,32,34,33/E:(28,29)(30,31)/F:21,22,20,24,25,1,2,3,4,5,6,7,23,16,11,9,10,8,12,18,13,15,14,17,19,35,26,28,27,30,29,31,32,34,33/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d7;s6d8;s8;s9d13;;d15;s10;;s15;s16;;;s11;s18s21;s22;s16d18;s17;d17;d27;s28s29;s15s18s23;d19;s12s14;s19s25;s13;s1;s2;s3;s4;s5;s6;s7;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:4.0168,7.4169,0;3.5217,8.2858,0;3.5169,6.5508,0;2.5165,8.2886,0;-.0669,3.0935,0;-.073,4.0992,0;1.6692,3.0936,0;1.6731,4.0936,0;2.5117,6.5536,0;2.0064,7.4226,0;.8041,2.5907,0;.8009,4.597,0;2.4215,4.7675,0;2.0118,5.6875,0;;.3065,-.9519,0;1.0064,7.4254,0;1.6196,0,0;-.9512,.3087,0;-.2824,-1.7601,0;3.5225,.6155,0;-3.5964,.2565,0;.8057,1.5907,0;2.5711,.3078,0;-2.6452,-.0521,0;1.3079,-.9519,0;.4188,6.6162,0;.4231,8.2382,0;-.5329,6.9279,0;-.5329,7.9296,0;.8072,.5907,0;-1.1595,1.2867,0;1.0103,5.5821,0;-1.6941,-.3608,0;3.3997,4.5596,0;4.5168,7.4155,0;3.7736,8.7177,0;3.7663,6.1175,0;2.269,8.7231,0;-.4992,2.8422,0;-.506,4.3492,0;2.1021,2.8434,0;-.6865,-1.4657,0;.1218,-2.0546,0;-.5768,-2.1643,0;3.6764,.1398,0;3.3687,1.0912,0;3.9983,.7694,0;-3.7507,-.2191,0;-3.4421,.7321,0;-4.072,.4109,0;1.3057,1.5915,0;.3057,1.5899,0;2.7249,-.168,0;2.4172,.7835,0;-2.4909,.4235,0;-2.7996,-.5277,0;-.9372,8.2238,0;

Duplicates CHEMBL107477

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107477.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107477.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107477.sdf

Formula	C₂₅H₂₃BrN₆O₃
MW	535.4
InChIKey	COAGAIOJVXQZEW-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.13
logP	5.3347
PSA	111.72
MR	134.881
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.16179
PM7_Total_Energy_ev	-5603.49136
PM7_Electronic_Energy_ev	-51249.38261
PM7_Dipole_Debye	3.91614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	474.59
PM7_COSMO_Volue_cubic_ang	558.47
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-4.8525
PM7_Electronigativity_ev	4.8525
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	3.0215265302194276
OPENEYE_Name	ethyl 3-[[3-bromo-2-[2-(2~{H}-tetrazol-5-yl)phenyl]benzofuran-5-yl]methyl]-2-ethyl-5-methyl-imidazole-4-carboxylate
SMILES	c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CC)C)C(=O)OCC)Br)c5nn[nH]n5
Canonical_SMILES	CCOC(=O)c1c(C)nc(n1Cc1ccc2c(c1)c(Br)c(o2)c1ccccc1c1n[nH]nn1)CC
InChI	1/C25H23BrN6O3/c1-4-20-27-14(3)22(25(33)34-5-2)32(20)13-15-10-11-19-18(12-15)21(26)23(35-19)16-8-6-7-9-17(16)24-28-30-31-29-24/h6-12H,4-5,13H2,1-3H3,(H,28,29,30,31)/f/h30H
InChI_3D	1S/C25H23BrN6O3/c1-4-20-27-14(3)22(25(33)34-5-2)32(20)13-15-10-11-19-18(12-15)21(26)23(35-19)16-8-6-7-9-17(16)24-28-30-31-29-24/h6-12H,4-5,13H2,1-3H3,(H,28,29,30,31)
AuxInfo	1/1/N:21,22,20,24,25,1,2,3,4,5,6,7,23,16,11,9,10,8,12,18,13,15,14,17,19,35,26,27,28,29,30,31,32,34,33/E:(28,29)(30,31)/F:21,22,20,24,25,1,2,3,4,5,6,7,23,16,11,9,10,8,12,18,13,15,14,17,19,35,26,28,27,30,29,31,32,34,33/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d7;s6d8;s8;s9d13;;d15;s10;;s15;s16;;;s11;s18s21;s22;s16d18;s17;d17;d27;s28s29;s15s18s23;d19;s12s14;s19s25;s13;s1;s2;s3;s4;s5;s6;s7;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:4.0168,7.4169,0;3.5217,8.2858,0;3.5169,6.5508,0;2.5165,8.2886,0;-.0669,3.0935,0;-.073,4.0992,0;1.6692,3.0936,0;1.6731,4.0936,0;2.5117,6.5536,0;2.0064,7.4226,0;.8041,2.5907,0;.8009,4.597,0;2.4215,4.7675,0;2.0118,5.6875,0;;.3065,-.9519,0;1.0064,7.4254,0;1.6196,0,0;-.9512,.3087,0;-.2824,-1.7601,0;3.5225,.6155,0;-3.5964,.2565,0;.8057,1.5907,0;2.5711,.3078,0;-2.6452,-.0521,0;1.3079,-.9519,0;.4188,6.6162,0;.4231,8.2382,0;-.5329,6.9279,0;-.5329,7.9296,0;.8072,.5907,0;-1.1595,1.2867,0;1.0103,5.5821,0;-1.6941,-.3608,0;3.3997,4.5596,0;4.5168,7.4155,0;3.7736,8.7177,0;3.7663,6.1175,0;2.269,8.7231,0;-.4992,2.8422,0;-.506,4.3492,0;2.1021,2.8434,0;-.6865,-1.4657,0;.1218,-2.0546,0;-.5768,-2.1643,0;3.6764,.1398,0;3.3687,1.0912,0;3.9983,.7694,0;-3.7507,-.2191,0;-3.4421,.7321,0;-4.072,.4109,0;1.3057,1.5915,0;.3057,1.5899,0;2.7249,-.168,0;2.4172,.7835,0;-2.4909,.4235,0;-2.7996,-.5277,0;-.9372,8.2238,0;
Duplicates	CHEMBL107477
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107477.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107477.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107477.sdf