CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199788 (2542781)

Formula C₁₅H₁₁Br₂NO₅

MW 445.06

InChIKey KDISKCAAXILSQE-LILDFLRNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.4637

PSA 77.02

MR 90.9

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.68615

PM7_Total_Energy_ev -4096.8868

PM7_Electronic_Energy_ev -27808.31026

PM7_Dipole_Debye 3.83814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev -1.098

PM7_COSMO_Area_square_ang 336.39

PM7_COSMO_Volue_cubic_ang 372.77

PM7_Electron_Affinity_ev 1.098

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 7.511

PM7_Global_Hardness_ev 3.7555

PM7_Global_Softness_ev 0.26627612834509384

PM7_Chemical_Potential_ev -4.8535

PM7_Electronigativity_ev 4.8535

PM7_Back_Donation_Energy_ev -0.938875

PM7_Electrophilicity_ev 3.1362617827186794

OPENEYE_Name 6-(3,5-dibromo-4-methoxy-anilino)-1,3-benzodioxole-5-carboxylic acid

SMILES c1c(c(cc2c1OCO2)Nc3cc(c(c(c3)Br)OC)Br)C(=O)O

Canonical_SMILES COc1c(Br)cc(cc1Br)Nc1cc2OCOc2cc1C(=O)O

InChI 1/C15H11Br2NO5/c1-21-14-9(16)2-7(3-10(14)17)18-11-5-13-12(22-6-23-13)4-8(11)15(19)20/h2-5,18H,6H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H11Br2NO5/c1-21-14-9(16)2-7(3-10(14)17)18-11-5-13-12(22-6-23-13)4-8(11)15(19)20/h2-5,18H,6H2,1H3,(H,19,20)

AuxInfo 1/1/N:15,3,4,1,2,14,7,5,11,12,6,8,9,10,13,22,23,16,17,20,21,18,19/E:(2,3)(9,10)(16,17)(19,20)/F:15,3,4,1,2,14,7,5,11,12,6,8,9,10,13,22,23,16,20,17,21,18,19/E:(2,3)(9,10)(16,17)/rA:34nCCCCCCCCCCCCCCCNOOOOOBrBrHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;;s3d10;d4s10;s5;;;s6s7;d13;s8s14;s9s14;s13;s10s15;s11;s12;s1;s2;s3;s4;s14;s14;s15;s15;s15;s16;s20;/rC:.868,.5079,0;.868,-1.5037,0;-.6469,-3.383,0;-2.382,-3.388,0;;0,-1.0058,0;-1.5129,-2.8829,0;1.736,0,0;1.736,-1.0071,0;-1.5102,-4.8881,0;-.6411,-4.383,0;-2.3851,-4.3931,0;-.8675,.4975,0;3.2858,-.5036,0;-.6355,-6.383,0;-1.5143,-1.8829,0;-.8704,1.4975,0;2.6938,.311,0;2.6938,-1.3184,0;-1.732,-.005,0;-1.5044,-5.8881,0;.227,-4.8793,0;-3.2497,-4.8956,0;.868,1.0079,0;.8677,-2.0037,0;-.2146,-3.1317,0;-2.815,-3.138,0;3.6573,-.169,0;3.6574,-.8382,0;-.388,-5.9486,0;-.883,-6.8175,0;-.201,-6.6305,0;-1.9477,-1.6335,0;-2.1658,.2437,0;

Duplicates CHEMBL5199788

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199788.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199788.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199788.sdf

Formula	C₁₅H₁₁Br₂NO₅
MW	445.06
InChIKey	KDISKCAAXILSQE-LILDFLRNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.4637
PSA	77.02
MR	90.9
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.68615
PM7_Total_Energy_ev	-4096.8868
PM7_Electronic_Energy_ev	-27808.31026
PM7_Dipole_Debye	3.83814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	-1.098
PM7_COSMO_Area_square_ang	336.39
PM7_COSMO_Volue_cubic_ang	372.77
PM7_Electron_Affinity_ev	1.098
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	7.511
PM7_Global_Hardness_ev	3.7555
PM7_Global_Softness_ev	0.26627612834509384
PM7_Chemical_Potential_ev	-4.8535
PM7_Electronigativity_ev	4.8535
PM7_Back_Donation_Energy_ev	-0.938875
PM7_Electrophilicity_ev	3.1362617827186794
OPENEYE_Name	6-(3,5-dibromo-4-methoxy-anilino)-1,3-benzodioxole-5-carboxylic acid
SMILES	c1c(c(cc2c1OCO2)Nc3cc(c(c(c3)Br)OC)Br)C(=O)O
Canonical_SMILES	COc1c(Br)cc(cc1Br)Nc1cc2OCOc2cc1C(=O)O
InChI	1/C15H11Br2NO5/c1-21-14-9(16)2-7(3-10(14)17)18-11-5-13-12(22-6-23-13)4-8(11)15(19)20/h2-5,18H,6H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H11Br2NO5/c1-21-14-9(16)2-7(3-10(14)17)18-11-5-13-12(22-6-23-13)4-8(11)15(19)20/h2-5,18H,6H2,1H3,(H,19,20)
AuxInfo	1/1/N:15,3,4,1,2,14,7,5,11,12,6,8,9,10,13,22,23,16,17,20,21,18,19/E:(2,3)(9,10)(16,17)(19,20)/F:15,3,4,1,2,14,7,5,11,12,6,8,9,10,13,22,23,16,20,17,21,18,19/E:(2,3)(9,10)(16,17)/rA:34nCCCCCCCCCCCCCCCNOOOOOBrBrHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;;s3d10;d4s10;s5;;;s6s7;d13;s8s14;s9s14;s13;s10s15;s11;s12;s1;s2;s3;s4;s14;s14;s15;s15;s15;s16;s20;/rC:.868,.5079,0;.868,-1.5037,0;-.6469,-3.383,0;-2.382,-3.388,0;;0,-1.0058,0;-1.5129,-2.8829,0;1.736,0,0;1.736,-1.0071,0;-1.5102,-4.8881,0;-.6411,-4.383,0;-2.3851,-4.3931,0;-.8675,.4975,0;3.2858,-.5036,0;-.6355,-6.383,0;-1.5143,-1.8829,0;-.8704,1.4975,0;2.6938,.311,0;2.6938,-1.3184,0;-1.732,-.005,0;-1.5044,-5.8881,0;.227,-4.8793,0;-3.2497,-4.8956,0;.868,1.0079,0;.8677,-2.0037,0;-.2146,-3.1317,0;-2.815,-3.138,0;3.6573,-.169,0;3.6574,-.8382,0;-.388,-5.9486,0;-.883,-6.8175,0;-.201,-6.6305,0;-1.9477,-1.6335,0;-2.1658,.2437,0;
Duplicates	CHEMBL5199788
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199788.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199788.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199788.sdf