CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189076 (2531107)

Formula C₁₈H₂₀Br₂N₈O₂

MW 540.22

InChIKey BODFKRYXUVZOFZ-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.45

logP 2.1678

PSA 119.62

MR 119.079

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.93683

PM7_Total_Energy_ev -5003.6579

PM7_Electronic_Energy_ev -39158.37121

PM7_Dipole_Debye 3.00746

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 468.42

PM7_COSMO_Volue_cubic_ang 516.93

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 2.765788537549407

OPENEYE_Name 2-[4-(2-bromoethyl)triazol-1-yl]-~{N}-[4-[[2-[4-(2-bromoethyl)triazol-1-yl]acetyl]amino]phenyl]acetamide

SMILES c1cc(ccc1NC(=O)Cn2cc(nn2)CCBr)NC(=O)Cn3cc(nn3)CCBr

Canonical_SMILES BrCCc1nnn(c1)CC(=O)Nc1ccc(cc1)NC(=O)Cn1nnc(c1)CCBr

InChI 1/C18H20Br2N8O2/c19-7-5-15-9-27(25-23-15)11-17(29)21-13-1-2-14(4-3-13)22-18(30)12-28-10-16(6-8-20)24-26-28/h1-4,9-10H,5-8,11-12H2,(H,21,29)(H,22,30)/f/h21-22H

InChI_3D 1S/C18H20Br2N8O2/c19-7-5-15-9-27(25-23-15)11-17(29)21-13-1-2-14(4-3-13)22-18(30)12-28-10-16(6-8-20)24-26-28/h1-4,9-10H,5-8,11-12H2,(H,21,29)(H,22,30)

AuxInfo 1/1/N:1,2,3,4,13,14,17,18,5,6,15,16,7,8,9,10,11,12,29,30,25,26,19,20,21,22,23,24,27,28/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/gE:(1,2)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNNNNNNNNOOBrBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1d3;s2d4;d5;d6;;;s9;s10;s11;s12;s13;s14;s9;s10;d19;d20;s5s15s21;s6s16s22;s7s11;s8s12;d11;d12;s17;s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s25;s26;/rC:-.9323,4.5856,0;-.9339,5.5908,0;.8027,4.5883,0;.8011,5.5935,0;;-.1312,10.1893,0;-.0641,4.0895,0;-.0671,6.0999,0;.3065,-.9518,0;-.4377,11.1411,0;.8042,2.5908,0;-.9355,7.5985,0;-.2823,-1.76,0;.1511,11.9494,0;.8058,1.5908,0;-.937,8.5985,0;-.8712,-2.5683,0;.74,12.7576,0;1.308,-.9518,0;-1.4392,11.1411,0;1.6198,0,0;-1.751,10.1893,0;.8073,.5908,0;-.9385,9.5985,0;-.0625,3.0895,0;-.0687,7.0999,0;1.6695,3.0921,0;-1.8007,7.0972,0;-1.46,-3.3765,0;1.3288,13.5659,0;-1.3646,4.3344,0;-1.368,5.8389,0;1.2357,4.3383,0;1.2345,5.8429,0;-.4756,.1543,0;.3444,10.035,0;.1218,-2.0545,0;-.6865,-1.4656,0;.5552,11.655,0;-.253,12.2438,0;1.3058,1.5916,0;.3058,1.59,0;-1.437,8.5978,0;-.437,8.5993,0;-1.2753,-2.2739,0;-.4671,-2.8627,0;.3358,13.0521,0;1.1441,12.4632,0;-.4952,2.8388,0;.364,7.3505,0;

Duplicates CHEMBL5189076

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189076.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189076.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189076.sdf

Formula	C₁₈H₂₀Br₂N₈O₂
MW	540.22
InChIKey	BODFKRYXUVZOFZ-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.45
logP	2.1678
PSA	119.62
MR	119.079
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.93683
PM7_Total_Energy_ev	-5003.6579
PM7_Electronic_Energy_ev	-39158.37121
PM7_Dipole_Debye	3.00746
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	468.42
PM7_COSMO_Volue_cubic_ang	516.93
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	2.765788537549407
OPENEYE_Name	2-[4-(2-bromoethyl)triazol-1-yl]-~{N}-[4-[[2-[4-(2-bromoethyl)triazol-1-yl]acetyl]amino]phenyl]acetamide
SMILES	c1cc(ccc1NC(=O)Cn2cc(nn2)CCBr)NC(=O)Cn3cc(nn3)CCBr
Canonical_SMILES	BrCCc1nnn(c1)CC(=O)Nc1ccc(cc1)NC(=O)Cn1nnc(c1)CCBr
InChI	1/C18H20Br2N8O2/c19-7-5-15-9-27(25-23-15)11-17(29)21-13-1-2-14(4-3-13)22-18(30)12-28-10-16(6-8-20)24-26-28/h1-4,9-10H,5-8,11-12H2,(H,21,29)(H,22,30)/f/h21-22H
InChI_3D	1S/C18H20Br2N8O2/c19-7-5-15-9-27(25-23-15)11-17(29)21-13-1-2-14(4-3-13)22-18(30)12-28-10-16(6-8-20)24-26-28/h1-4,9-10H,5-8,11-12H2,(H,21,29)(H,22,30)
AuxInfo	1/1/N:1,2,3,4,13,14,17,18,5,6,15,16,7,8,9,10,11,12,29,30,25,26,19,20,21,22,23,24,27,28/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/gE:(1,2)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNNNNNNNNOOBrBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s1d3;s2d4;d5;d6;;;s9;s10;s11;s12;s13;s14;s9;s10;d19;d20;s5s15s21;s6s16s22;s7s11;s8s12;d11;d12;s17;s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s25;s26;/rC:-.9323,4.5856,0;-.9339,5.5908,0;.8027,4.5883,0;.8011,5.5935,0;;-.1312,10.1893,0;-.0641,4.0895,0;-.0671,6.0999,0;.3065,-.9518,0;-.4377,11.1411,0;.8042,2.5908,0;-.9355,7.5985,0;-.2823,-1.76,0;.1511,11.9494,0;.8058,1.5908,0;-.937,8.5985,0;-.8712,-2.5683,0;.74,12.7576,0;1.308,-.9518,0;-1.4392,11.1411,0;1.6198,0,0;-1.751,10.1893,0;.8073,.5908,0;-.9385,9.5985,0;-.0625,3.0895,0;-.0687,7.0999,0;1.6695,3.0921,0;-1.8007,7.0972,0;-1.46,-3.3765,0;1.3288,13.5659,0;-1.3646,4.3344,0;-1.368,5.8389,0;1.2357,4.3383,0;1.2345,5.8429,0;-.4756,.1543,0;.3444,10.035,0;.1218,-2.0545,0;-.6865,-1.4656,0;.5552,11.655,0;-.253,12.2438,0;1.3058,1.5916,0;.3058,1.59,0;-1.437,8.5978,0;-.437,8.5993,0;-1.2753,-2.2739,0;-.4671,-2.8627,0;.3358,13.0521,0;1.1441,12.4632,0;-.4952,2.8388,0;.364,7.3505,0;
Duplicates	CHEMBL5189076
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189076.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189076.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189076.sdf