CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194522 (2537138)

Formula C₁₀H₁₀Br₂O₄

MW 353.99

InChIKey WGHBLAHYKWFMJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.7284

PSA 66.76

MR 66.56

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.61101

PM7_Total_Energy_ev -2989.30967

PM7_Electronic_Energy_ev -17217.6738

PM7_Dipole_Debye 2.74464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -0.97

PM7_COSMO_Area_square_ang 267.8

PM7_COSMO_Volue_cubic_ang 288.04

PM7_Electron_Affinity_ev 0.97

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 8.204

PM7_Global_Hardness_ev 4.102

PM7_Global_Softness_ev 0.24378352023403219

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -1.0255

PM7_Electrophilicity_ev 3.1356879570941003

OPENEYE_Name ethyl 2-(2,4-dibromo-3,6-dihydroxy-phenyl)acetate

SMILES c1c(c(c(c(c1Br)O)Br)CC(=O)OCC)O

Canonical_SMILES CCOC(=O)Cc1c(O)cc(c(c1Br)O)Br

InChI 1/C10H10Br2O4/c1-2-16-8(14)3-5-7(13)4-6(11)10(15)9(5)12/h4,13,15H,2-3H2,1H3

InChI_3D 1S/C10H10Br2O4/c1-2-16-8(14)3-5-7(13)4-6(11)10(15)9(5)12/h4,13,15H,2-3H2,1H3

AuxInfo 1/0/N:8,10,9,1,2,5,3,7,6,4,15,16,12,11,13,14/rA:26nCCCCCCCCCCOOOOBrBrHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s2s7;s8;d7;s3;s4;s7s10;s5;s6;s1;s8;s8;s8;s9;s9;s10;s10;s12;s13;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-.8764,4.5027,0;-1.735,2.0001,0;-1.7409,4.0001,0;-3.467,1.995,0;-1.7328,-.0038,0;1.735,2.0001,0;-2.6054,3.4976,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.1276,4.935,0;-.6251,4.0704,0;-.4441,4.754,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-1.4896,3.5679,0;-1.9922,4.4324,0;-1.7321,-.5038,0;1.7365,2.5001,0;

Duplicates CHEMBL5194522

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194522.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194522.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194522.sdf

Formula	C₁₀H₁₀Br₂O₄
MW	353.99
InChIKey	WGHBLAHYKWFMJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.7284
PSA	66.76
MR	66.56
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.61101
PM7_Total_Energy_ev	-2989.30967
PM7_Electronic_Energy_ev	-17217.6738
PM7_Dipole_Debye	2.74464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-0.97
PM7_COSMO_Area_square_ang	267.8
PM7_COSMO_Volue_cubic_ang	288.04
PM7_Electron_Affinity_ev	0.97
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	8.204
PM7_Global_Hardness_ev	4.102
PM7_Global_Softness_ev	0.24378352023403219
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-1.0255
PM7_Electrophilicity_ev	3.1356879570941003
OPENEYE_Name	ethyl 2-(2,4-dibromo-3,6-dihydroxy-phenyl)acetate
SMILES	c1c(c(c(c(c1Br)O)Br)CC(=O)OCC)O
Canonical_SMILES	CCOC(=O)Cc1c(O)cc(c(c1Br)O)Br
InChI	1/C10H10Br2O4/c1-2-16-8(14)3-5-7(13)4-6(11)10(15)9(5)12/h4,13,15H,2-3H2,1H3
InChI_3D	1S/C10H10Br2O4/c1-2-16-8(14)3-5-7(13)4-6(11)10(15)9(5)12/h4,13,15H,2-3H2,1H3
AuxInfo	1/0/N:8,10,9,1,2,5,3,7,6,4,15,16,12,11,13,14/rA:26nCCCCCCCCCCOOOOBrBrHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s2s7;s8;d7;s3;s4;s7s10;s5;s6;s1;s8;s8;s8;s9;s9;s10;s10;s12;s13;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-.8764,4.5027,0;-1.735,2.0001,0;-1.7409,4.0001,0;-3.467,1.995,0;-1.7328,-.0038,0;1.735,2.0001,0;-2.6054,3.4976,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.1276,4.935,0;-.6251,4.0704,0;-.4441,4.754,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-1.4896,3.5679,0;-1.9922,4.4324,0;-1.7321,-.5038,0;1.7365,2.5001,0;
Duplicates	CHEMBL5194522
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194522.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194522.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194522.sdf