CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188203 (2530158)

Formula C₁₂H₁₁BrO₃

MW 283.12

InChIKey AHTASHQCOAXTTF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.5044

PSA 39.44

MR 65.1365

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.18837

PM7_Total_Energy_ev -2729.95908

PM7_Electronic_Energy_ev -16253.43713

PM7_Dipole_Debye 2.79006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.352

PM7_LUMO_Energy_ev -1.218

PM7_COSMO_Area_square_ang 259.26

PM7_COSMO_Volue_cubic_ang 273.39

PM7_Electron_Affinity_ev 1.218

PM7_Ionization_Energy_ev 9.352

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -5.285

PM7_Electronigativity_ev 5.285

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 3.433885542168675

OPENEYE_Name ethyl 3-(bromomethyl)benzofuran-2-carboxylate

SMILES c1ccc2c(c1)c(c(o2)C(=O)OCC)CBr

Canonical_SMILES CCOC(=O)c1oc2c(c1CBr)cccc2

InChI 1/C12H11BrO3/c1-2-15-12(14)11-9(7-13)8-5-3-4-6-10(8)16-11/h3-6H,2,7H2,1H3

InChI_3D 1S/C12H11BrO3/c1-2-15-12(14)11-9(7-13)8-5-3-4-6-10(8)16-11/h3-6H,2,7H2,1H3

AuxInfo 1/0/N:10,12,1,2,3,4,11,5,6,7,8,9,16,13,15,14/rA:27nCCCCCCCCCCCCOOOBrHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s8;;s6;s10;d9;s7s8;s9s12;s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;6.7857,1.3685,0;3.0028,-1.2636,0;5.7857,1.3685,0;4.7858,-.3636,0;2.6938,1.3169,0;4.7857,1.3684,0;3.3117,-2.2146,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.7857,1.8685,0;6.7858,.8685,0;7.2857,1.3686,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.7858,.8685,0;5.7857,1.8685,0;

Duplicates CHEMBL5188203

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188203.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188203.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188203.sdf

Formula	C₁₂H₁₁BrO₃
MW	283.12
InChIKey	AHTASHQCOAXTTF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.5044
PSA	39.44
MR	65.1365
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.18837
PM7_Total_Energy_ev	-2729.95908
PM7_Electronic_Energy_ev	-16253.43713
PM7_Dipole_Debye	2.79006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.352
PM7_LUMO_Energy_ev	-1.218
PM7_COSMO_Area_square_ang	259.26
PM7_COSMO_Volue_cubic_ang	273.39
PM7_Electron_Affinity_ev	1.218
PM7_Ionization_Energy_ev	9.352
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-5.285
PM7_Electronigativity_ev	5.285
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	3.433885542168675
OPENEYE_Name	ethyl 3-(bromomethyl)benzofuran-2-carboxylate
SMILES	c1ccc2c(c1)c(c(o2)C(=O)OCC)CBr
Canonical_SMILES	CCOC(=O)c1oc2c(c1CBr)cccc2
InChI	1/C12H11BrO3/c1-2-15-12(14)11-9(7-13)8-5-3-4-6-10(8)16-11/h3-6H,2,7H2,1H3
InChI_3D	1S/C12H11BrO3/c1-2-15-12(14)11-9(7-13)8-5-3-4-6-10(8)16-11/h3-6H,2,7H2,1H3
AuxInfo	1/0/N:10,12,1,2,3,4,11,5,6,7,8,9,16,13,15,14/rA:27nCCCCCCCCCCCCOOOBrHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s8;;s6;s10;d9;s7s8;s9s12;s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;6.7857,1.3685,0;3.0028,-1.2636,0;5.7857,1.3685,0;4.7858,-.3636,0;2.6938,1.3169,0;4.7857,1.3684,0;3.3117,-2.2146,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.7857,1.8685,0;6.7858,.8685,0;7.2857,1.3686,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.7858,.8685,0;5.7857,1.8685,0;
Duplicates	CHEMBL5188203
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188203.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188203.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188203.sdf