CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192617 (2535024)

Formula C₁₇H₁₀Br₂N₂O₂

MW 434.09

InChIKey TWOJMHLGDGWJPJ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 5.0338

PSA 63.08

MR 95.2633

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.05586

PM7_Total_Energy_ev -3629.67791

PM7_Electronic_Energy_ev -25254.47514

PM7_Dipole_Debye 0.39868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.627

PM7_LUMO_Energy_ev -1.781

PM7_COSMO_Area_square_ang 340.1

PM7_COSMO_Volue_cubic_ang 384.81

PM7_Electron_Affinity_ev 1.781

PM7_Ionization_Energy_ev 9.627

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -5.704

PM7_Electronigativity_ev 5.704

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 4.146777466224828

OPENEYE_Name 5,6-bis(4-bromophenyl)pyrazine-2-carboxylic acid

SMILES c1cc(ccc1c2c(nc(cn2)C(=O)O)c3ccc(cc3)Br)Br

Canonical_SMILES Brc1ccc(cc1)c1nc(cnc1c1ccc(cc1)Br)C(=O)O

InChI 1/C17H10Br2N2O2/c18-12-5-1-10(2-6-12)15-16(11-3-7-13(19)8-4-11)21-14(9-20-15)17(22)23/h1-9H,(H,22,23)/f/h22H

InChI_3D 1S/C17H10Br2N2O2/c18-12-5-1-10(2-6-12)15-16(11-3-7-13(19)8-4-11)21-14(9-20-15)17(22)23/h1-9H,(H,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,16,14,15,17,22,23,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(22,23)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,16,14,15,17,22,23,18,19,21,20/E:(1,2)(3,4)(5,6)(7,8)/rA:33nCCCCCCCCCCCCCCCCCNNOOBrBrHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;s16;s9d14;d15s16;d17;s17;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;-2.6026,1.4977,0;-1.7394,3.0027,0;1.7348,0,0;-1.5143,-.8771,0;-.8675,1.5026,0;-3.254,-1.8847,0;-2.6114,2.5028,0;;0,1.0051,0;1.7348,1.0051,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.4668,1.0001,0;2.6052,2.5026,0;-4.1193,-2.3859,0;-3.4789,3.0003,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-1.7284,.4976,0;-.4348,2.7532,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-3.0341,1.2451,0;-1.7394,3.5027,0;2.1675,-.2506,0;3.0389,2.7513,0;

Duplicates CHEMBL5192617

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192617.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192617.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192617.sdf

Formula	C₁₇H₁₀Br₂N₂O₂
MW	434.09
InChIKey	TWOJMHLGDGWJPJ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	5.0338
PSA	63.08
MR	95.2633
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.05586
PM7_Total_Energy_ev	-3629.67791
PM7_Electronic_Energy_ev	-25254.47514
PM7_Dipole_Debye	0.39868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.627
PM7_LUMO_Energy_ev	-1.781
PM7_COSMO_Area_square_ang	340.1
PM7_COSMO_Volue_cubic_ang	384.81
PM7_Electron_Affinity_ev	1.781
PM7_Ionization_Energy_ev	9.627
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-5.704
PM7_Electronigativity_ev	5.704
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	4.146777466224828
OPENEYE_Name	5,6-bis(4-bromophenyl)pyrazine-2-carboxylic acid
SMILES	c1cc(ccc1c2c(nc(cn2)C(=O)O)c3ccc(cc3)Br)Br
Canonical_SMILES	Brc1ccc(cc1)c1nc(cnc1c1ccc(cc1)Br)C(=O)O
InChI	1/C17H10Br2N2O2/c18-12-5-1-10(2-6-12)15-16(11-3-7-13(19)8-4-11)21-14(9-20-15)17(22)23/h1-9H,(H,22,23)/f/h22H
InChI_3D	1S/C17H10Br2N2O2/c18-12-5-1-10(2-6-12)15-16(11-3-7-13(19)8-4-11)21-14(9-20-15)17(22)23/h1-9H,(H,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,16,14,15,17,22,23,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(22,23)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,16,14,15,17,22,23,18,19,21,20/E:(1,2)(3,4)(5,6)(7,8)/rA:33nCCCCCCCCCCCCCCCCCNNOOBrBrHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;s16;s9d14;d15s16;d17;s17;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;-2.6026,1.4977,0;-1.7394,3.0027,0;1.7348,0,0;-1.5143,-.8771,0;-.8675,1.5026,0;-3.254,-1.8847,0;-2.6114,2.5028,0;;0,1.0051,0;1.7348,1.0051,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.4668,1.0001,0;2.6052,2.5026,0;-4.1193,-2.3859,0;-3.4789,3.0003,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-1.7284,.4976,0;-.4348,2.7532,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-3.0341,1.2451,0;-1.7394,3.5027,0;2.1675,-.2506,0;3.0389,2.7513,0;
Duplicates	CHEMBL5192617
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192617.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192617.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192617.sdf