CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189042_t0 (2531074)

Formula C₂₅H₂₅BrN₆

MW 489.42

InChIKey WJXHRFTUOOARPQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.06

logP 5.2538

PSA 75.18

MR 130.8

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.42033

PM7_Total_Energy_ev -4746.11905

PM7_Electronic_Energy_ev -47150.26079

PM7_Dipole_Debye 8.75168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.175

PM7_LUMO_Energy_ev -0.073

PM7_COSMO_Area_square_ang 383.39

PM7_COSMO_Volue_cubic_ang 570.7

PM7_Electron_Affinity_ev 0.073

PM7_Ionization_Energy_ev 8.175

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -4.124

PM7_Electronigativity_ev 4.124

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 2.0991577388299185

OPENEYE_Name 3-[2-[5-[(3-bromophenyl)methyl]-4-[3-(1~{H}-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1~{H}-indole

SMILES c1ccc2c(c1)c(c[nH]2)CCc3nnc(n3CCCc4c[nH]cn4)Cc5cccc(c5)Br

Canonical_SMILES Brc1cccc(c1)Cc1nnc(n1CCCc1nc[nH]c1)CCc1c[nH]c2c1cccc2

InChI 1/C25H25BrN6/c26-20-6-3-5-18(13-20)14-25-31-30-24(32(25)12-4-7-21-16-27-17-29-21)11-10-19-15-28-23-9-2-1-8-22(19)23/h1-3,5-6,8-9,13,15-17,28H,4,7,10-12,14H2,(H,27,29)/f/h27H

InChI_3D 1S/C25H25BrN6/c26-20-6-3-5-18(13-20)14-25-31-30-24(32(25)12-4-7-21-16-27-17-29-21)11-10-19-15-28-23-9-2-1-8-22(19)23/h1-3,5-6,8-9,13,15-17,28H,4,7,10-12,14H2,(H,27,29)

AuxInfo 1/1/N:1,2,3,24,5,7,22,4,6,21,23,25,8,20,9,10,11,13,14,16,17,12,15,19,18,32,29,30,26,28,27,31/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;;d4;s5d8;d9s12;d6s12;d7s8;d10;;;s13s18;s14;s17;s19s21;s22;s24;d11s17;d18;d19s27;s10s11;s9s15;s18s19s25;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;/rC:;0,1.0058,0;3.3579,-8.3816,0;.868,-.4978,0;3.6644,-7.4297,0;.868,1.5138,0;2.3746,-8.5904,0;2.0143,-6.8932,0;3.2858,.5023,0;-1.5598,-4.773,0;-2.5112,-3.4623,0;1.736,-.0012,0;2.9976,-6.6844,0;2.6938,-.3125,0;1.736,1.0058,0;1.6978,-7.8473,0;-.9695,-3.9658,0;3.6188,-4.7834,0;3.6207,-3.1657,0;3.3082,-5.7339,0;3.0028,-1.2636,0;.0305,-3.9675,0;3.3117,-2.2146,0;1.0305,-3.9693,0;2.0305,-3.9711,0;-1.5578,-3.1554,0;4.5722,-4.4766,0;4.5731,-3.472,0;-2.512,-4.4667,0;2.6938,1.3169,0;3.0305,-3.9729,0;.7196,-8.055,0;-.4327,-.2506,0;-.4337,1.2545,0;3.6929,-8.7528,0;.8677,-.9978,0;4.1535,-7.3258,0;.868,2.0138,0;2.2214,-9.0663,0;1.6809,-6.5206,0;3.7858,.5023,0;-1.4053,-5.2485,0;-2.9152,-3.1677,0;2.8329,-5.5786,0;3.7834,-5.8892,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.0314,-3.4675,0;.0296,-4.4675,0;2.8362,-2.3691,0;3.7873,-2.0602,0;1.0314,-3.4693,0;1.0296,-4.4693,0;2.0314,-3.4711,0;2.0296,-4.4711,0;-2.9162,-4.7611,0;2.8483,1.7924,0;

Duplicates CHEMBL5189042_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189042_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189042_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189042_t0.sdf

Formula	C₂₅H₂₅BrN₆
MW	489.42
InChIKey	WJXHRFTUOOARPQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.06
logP	5.2538
PSA	75.18
MR	130.8
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.42033
PM7_Total_Energy_ev	-4746.11905
PM7_Electronic_Energy_ev	-47150.26079
PM7_Dipole_Debye	8.75168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.175
PM7_LUMO_Energy_ev	-0.073
PM7_COSMO_Area_square_ang	383.39
PM7_COSMO_Volue_cubic_ang	570.7
PM7_Electron_Affinity_ev	0.073
PM7_Ionization_Energy_ev	8.175
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-4.124
PM7_Electronigativity_ev	4.124
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	2.0991577388299185
OPENEYE_Name	3-[2-[5-[(3-bromophenyl)methyl]-4-[3-(1~{H}-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)CCc3nnc(n3CCCc4c[nH]cn4)Cc5cccc(c5)Br
Canonical_SMILES	Brc1cccc(c1)Cc1nnc(n1CCCc1nc[nH]c1)CCc1c[nH]c2c1cccc2
InChI	1/C25H25BrN6/c26-20-6-3-5-18(13-20)14-25-31-30-24(32(25)12-4-7-21-16-27-17-29-21)11-10-19-15-28-23-9-2-1-8-22(19)23/h1-3,5-6,8-9,13,15-17,28H,4,7,10-12,14H2,(H,27,29)/f/h27H
InChI_3D	1S/C25H25BrN6/c26-20-6-3-5-18(13-20)14-25-31-30-24(32(25)12-4-7-21-16-27-17-29-21)11-10-19-15-28-23-9-2-1-8-22(19)23/h1-3,5-6,8-9,13,15-17,28H,4,7,10-12,14H2,(H,27,29)
AuxInfo	1/1/N:1,2,3,24,5,7,22,4,6,21,23,25,8,20,9,10,11,13,14,16,17,12,15,19,18,32,29,30,26,28,27,31/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;;d4;s5d8;d9s12;d6s12;d7s8;d10;;;s13s18;s14;s17;s19s21;s22;s24;d11s17;d18;d19s27;s10s11;s9s15;s18s19s25;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;/rC:;0,1.0058,0;3.3579,-8.3816,0;.868,-.4978,0;3.6644,-7.4297,0;.868,1.5138,0;2.3746,-8.5904,0;2.0143,-6.8932,0;3.2858,.5023,0;-1.5598,-4.773,0;-2.5112,-3.4623,0;1.736,-.0012,0;2.9976,-6.6844,0;2.6938,-.3125,0;1.736,1.0058,0;1.6978,-7.8473,0;-.9695,-3.9658,0;3.6188,-4.7834,0;3.6207,-3.1657,0;3.3082,-5.7339,0;3.0028,-1.2636,0;.0305,-3.9675,0;3.3117,-2.2146,0;1.0305,-3.9693,0;2.0305,-3.9711,0;-1.5578,-3.1554,0;4.5722,-4.4766,0;4.5731,-3.472,0;-2.512,-4.4667,0;2.6938,1.3169,0;3.0305,-3.9729,0;.7196,-8.055,0;-.4327,-.2506,0;-.4337,1.2545,0;3.6929,-8.7528,0;.8677,-.9978,0;4.1535,-7.3258,0;.868,2.0138,0;2.2214,-9.0663,0;1.6809,-6.5206,0;3.7858,.5023,0;-1.4053,-5.2485,0;-2.9152,-3.1677,0;2.8329,-5.5786,0;3.7834,-5.8892,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.0314,-3.4675,0;.0296,-4.4675,0;2.8362,-2.3691,0;3.7873,-2.0602,0;1.0314,-3.4693,0;1.0296,-4.4693,0;2.0314,-3.4711,0;2.0296,-4.4711,0;-2.9162,-4.7611,0;2.8483,1.7924,0;
Duplicates	CHEMBL5189042_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189042_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189042_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189042_t0.sdf