CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198807 (2541744)

Formula C₁₄H₁₀Br₂N₂O₃

MW 414.05

InChIKey BWWWOBKIVCQBBK-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.1306

PSA 78.43

MR 85.8172

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.24316

PM7_Total_Energy_ev -3556.5456

PM7_Electronic_Energy_ev -22800.64332

PM7_Dipole_Debye 4.2363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -1.353

PM7_COSMO_Area_square_ang 318.88

PM7_COSMO_Volue_cubic_ang 355.44

PM7_Electron_Affinity_ev 1.353

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 7.503

PM7_Global_Hardness_ev 3.7515

PM7_Global_Softness_ev 0.2665600426496068

PM7_Chemical_Potential_ev -5.1045

PM7_Electronigativity_ev 5.1045

PM7_Back_Donation_Energy_ev -0.937875

PM7_Electrophilicity_ev 3.472733606557377

OPENEYE_Name 4-[(2,6-dibromoanilino)carbamoyl]benzoic acid

SMILES c1cc(c(c(c1)Br)NNC(=O)c2ccc(cc2)C(=O)O)Br

Canonical_SMILES O=C(c1ccc(cc1)C(=O)O)NNc1c(Br)cccc1Br

InChI 1/C14H10Br2N2O3/c15-10-2-1-3-11(16)12(10)17-18-13(19)8-4-6-9(7-5-8)14(20)21/h1-7,17H,(H,18,19)(H,20,21)/f/h18,20H

InChI_3D 1S/C14H10Br2N2O3/c15-10-2-1-3-11(16)12(10)17-18-13(19)8-4-6-9(7-5-8)14(20)21/h1-7,17H,(H,18,19)(H,20,21)

AuxInfo 1/1/N:1,6,7,2,3,4,5,8,9,11,12,10,13,14,20,21,15,16,17,18,19/E:(2,3)(4,5)(6,7)(10,11)(15,16)(20,21)/F:1,6,7,2,3,4,5,8,9,11,12,10,13,14,20,21,15,16,17,19,18/E:(2,3)(4,5)(6,7)(10,11)(15,16)/rA:31nCCCCCCCCCCCCCCNNOOOBrBrHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;;s6d10;d7s10;s8;s9;s10;s13s15;d13;d14;s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s19;/rC:-.8675,.4975,0;5.1977,1.9925,0;4.3257,.4925,0;6.0667,1.4873,0;5.1948,-.0127,0;;-.8675,1.5027,0;4.3316,1.4925,0;6.0697,.4821,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.467,1.995,0;6.9342,-.0204,0;1.735,2.0001,0;2.5995,1.4976,0;3.47,2.995,0;6.9313,-1.0204,0;7.8017,.477,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;5.1984,2.4925,0;3.8916,.2444,0;6.4997,1.7373,0;5.1918,-.5127,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.5981,.9976,0;8.234,.2258,0;

Duplicates CHEMBL5198807

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198807.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198807.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198807.sdf

Formula	C₁₄H₁₀Br₂N₂O₃
MW	414.05
InChIKey	BWWWOBKIVCQBBK-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.1306
PSA	78.43
MR	85.8172
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.24316
PM7_Total_Energy_ev	-3556.5456
PM7_Electronic_Energy_ev	-22800.64332
PM7_Dipole_Debye	4.2363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-1.353
PM7_COSMO_Area_square_ang	318.88
PM7_COSMO_Volue_cubic_ang	355.44
PM7_Electron_Affinity_ev	1.353
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	7.503
PM7_Global_Hardness_ev	3.7515
PM7_Global_Softness_ev	0.2665600426496068
PM7_Chemical_Potential_ev	-5.1045
PM7_Electronigativity_ev	5.1045
PM7_Back_Donation_Energy_ev	-0.937875
PM7_Electrophilicity_ev	3.472733606557377
OPENEYE_Name	4-[(2,6-dibromoanilino)carbamoyl]benzoic acid
SMILES	c1cc(c(c(c1)Br)NNC(=O)c2ccc(cc2)C(=O)O)Br
Canonical_SMILES	O=C(c1ccc(cc1)C(=O)O)NNc1c(Br)cccc1Br
InChI	1/C14H10Br2N2O3/c15-10-2-1-3-11(16)12(10)17-18-13(19)8-4-6-9(7-5-8)14(20)21/h1-7,17H,(H,18,19)(H,20,21)/f/h18,20H
InChI_3D	1S/C14H10Br2N2O3/c15-10-2-1-3-11(16)12(10)17-18-13(19)8-4-6-9(7-5-8)14(20)21/h1-7,17H,(H,18,19)(H,20,21)
AuxInfo	1/1/N:1,6,7,2,3,4,5,8,9,11,12,10,13,14,20,21,15,16,17,18,19/E:(2,3)(4,5)(6,7)(10,11)(15,16)(20,21)/F:1,6,7,2,3,4,5,8,9,11,12,10,13,14,20,21,15,16,17,19,18/E:(2,3)(4,5)(6,7)(10,11)(15,16)/rA:31nCCCCCCCCCCCCCCNNOOOBrBrHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;;s6d10;d7s10;s8;s9;s10;s13s15;d13;d14;s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s19;/rC:-.8675,.4975,0;5.1977,1.9925,0;4.3257,.4925,0;6.0667,1.4873,0;5.1948,-.0127,0;;-.8675,1.5027,0;4.3316,1.4925,0;6.0697,.4821,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.467,1.995,0;6.9342,-.0204,0;1.735,2.0001,0;2.5995,1.4976,0;3.47,2.995,0;6.9313,-1.0204,0;7.8017,.477,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;5.1984,2.4925,0;3.8916,.2444,0;6.4997,1.7373,0;5.1918,-.5127,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.5981,.9976,0;8.234,.2258,0;
Duplicates	CHEMBL5198807
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198807.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198807.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198807.sdf