CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107033 (7465)

Formula C₂₅H₂₃BrClN₇O₂

MW 568.86

InChIKey FVNJXHIXSIJNIX-OTIVJZDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.36

logP 6.0337

PSA 114.52

MR 141.449

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.71893

PM7_Total_Energy_ev -5761.24923

PM7_Electronic_Energy_ev -54839.65488

PM7_Dipole_Debye 4.82236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 475.92

PM7_COSMO_Volue_cubic_ang 597.51

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 3.0569650096215524

OPENEYE_Name 3-[[3-bromo-2-[2-(2~{H}-tetrazol-5-yl)phenyl]benzofuran-5-yl]methyl]-2-butyl-5-chloro-~{N}-methyl-imidazole-4-carboxamide

SMILES c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CCCC)Cl)C(=O)NC)Br)c5nn[nH]n5

Canonical_SMILES CCCCc1nc(c(n1Cc1ccc2c(c1)c(Br)c(o2)c1ccccc1c1n[nH]nn1)C(=O)NC)Cl

InChI 1/C25H23BrClN7O2/c1-3-4-9-19-29-23(27)21(25(35)28-2)34(19)13-14-10-11-18-17(12-14)20(26)22(36-18)15-7-5-6-8-16(15)24-30-32-33-31-24/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,28,35)(H,30,31,32,33)/f/h28,32H

InChI_3D 1S/C25H23BrClN7O2/c1-3-4-9-19-29-23(27)21(25(35)28-2)34(19)13-14-10-11-18-17(12-14)20(26)22(36-18)15-7-5-6-8-16(15)24-30-32-33-31-24/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,28,35)(H,30,31,32,33)

AuxInfo 1/1/N:20,21,24,25,1,2,3,4,23,5,6,7,22,11,9,10,8,12,18,13,15,14,16,17,19,36,35,32,26,27,28,29,30,31,33,34/E:(30,31)(32,33)/F:20,21,24,25,1,2,3,4,23,5,6,7,22,11,9,10,8,12,18,13,15,14,16,17,19,36,35,32,26,28,27,30,29,31,33,34/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d7;s6d8;s8;s9d13;;d15;s10;;s15;;;s11;s18;s20;s23s24;s16d18;s17;d17;d27;s28s29;s15s18s22;s19s21;d19;s12s14;s16;s13;s1;s2;s3;s4;s5;s6;s7;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s32;/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;3.4943,-2.5466,0;-2.6452,-.0521,0;.8057,1.5907,0;2.5711,.3078,0;3.1866,-1.5952,0;2.8788,-.6437,0;1.3079,-.9519,0;.4188,6.6162,0;.4231,8.2382,0;-.5329,6.9279,0;-.5329,7.9296,0;.8072,.5907,0;-1.6941,-.3608,0;-1.1595,1.2867,0;1.0103,5.5821,0;-.2824,-1.7601,0;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;3.0186,-2.7005,0;3.9701,-2.3928,0;3.6482,-3.0224,0;-2.7996,-.5277,0;-2.4909,.4235,0;-3.1208,.1022,0;1.3057,1.5915,0;.3057,1.5899,0;3.0468,.4616,0;2.4172,.7835,0;3.6623,-1.4413,0;2.7108,-1.7491,0;2.4031,-.7976,0;3.3546,-.4898,0;-.9372,8.2238,0;-1.5899,-.8498,0;

Duplicates CHEMBL107033

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107033.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107033.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107033.sdf

Formula	C₂₅H₂₃BrClN₇O₂
MW	568.86
InChIKey	FVNJXHIXSIJNIX-OTIVJZDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.36
logP	6.0337
PSA	114.52
MR	141.449
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.71893
PM7_Total_Energy_ev	-5761.24923
PM7_Electronic_Energy_ev	-54839.65488
PM7_Dipole_Debye	4.82236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	475.92
PM7_COSMO_Volue_cubic_ang	597.51
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	3.0569650096215524
OPENEYE_Name	3-[[3-bromo-2-[2-(2~{H}-tetrazol-5-yl)phenyl]benzofuran-5-yl]methyl]-2-butyl-5-chloro-~{N}-methyl-imidazole-4-carboxamide
SMILES	c1ccc(c(c1)c2c(c3cc(ccc3o2)Cn4c(c(nc4CCCC)Cl)C(=O)NC)Br)c5nn[nH]n5
Canonical_SMILES	CCCCc1nc(c(n1Cc1ccc2c(c1)c(Br)c(o2)c1ccccc1c1n[nH]nn1)C(=O)NC)Cl
InChI	1/C25H23BrClN7O2/c1-3-4-9-19-29-23(27)21(25(35)28-2)34(19)13-14-10-11-18-17(12-14)20(26)22(36-18)15-7-5-6-8-16(15)24-30-32-33-31-24/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,28,35)(H,30,31,32,33)/f/h28,32H
InChI_3D	1S/C25H23BrClN7O2/c1-3-4-9-19-29-23(27)21(25(35)28-2)34(19)13-14-10-11-18-17(12-14)20(26)22(36-18)15-7-5-6-8-16(15)24-30-32-33-31-24/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,28,35)(H,30,31,32,33)
AuxInfo	1/1/N:20,21,24,25,1,2,3,4,23,5,6,7,22,11,9,10,8,12,18,13,15,14,16,17,19,36,35,32,26,27,28,29,30,31,33,34/E:(30,31)(32,33)/F:20,21,24,25,1,2,3,4,23,5,6,7,22,11,9,10,8,12,18,13,15,14,16,17,19,36,35,32,26,28,27,30,29,31,33,34/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d7;s6d8;s8;s9d13;;d15;s10;;s15;;;s11;s18;s20;s23s24;s16d18;s17;d17;d27;s28s29;s15s18s22;s19s21;d19;s12s14;s16;s13;s1;s2;s3;s4;s5;s6;s7;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s32;/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;3.4943,-2.5466,0;-2.6452,-.0521,0;.8057,1.5907,0;2.5711,.3078,0;3.1866,-1.5952,0;2.8788,-.6437,0;1.3079,-.9519,0;.4188,6.6162,0;.4231,8.2382,0;-.5329,6.9279,0;-.5329,7.9296,0;.8072,.5907,0;-1.6941,-.3608,0;-1.1595,1.2867,0;1.0103,5.5821,0;-.2824,-1.7601,0;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;3.0186,-2.7005,0;3.9701,-2.3928,0;3.6482,-3.0224,0;-2.7996,-.5277,0;-2.4909,.4235,0;-3.1208,.1022,0;1.3057,1.5915,0;.3057,1.5899,0;3.0468,.4616,0;2.4172,.7835,0;3.6623,-1.4413,0;2.7108,-1.7491,0;2.4031,-.7976,0;3.3546,-.4898,0;-.9372,8.2238,0;-1.5899,-.8498,0;
Duplicates	CHEMBL107033
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107033.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107033.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107033.sdf