CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103130 (3230)

Formula C₁₅H₁₁BrO₃

MW 319.15

InChIKey TVUBUUPBUCLYJZ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.6294

PSA 54.37

MR 76.9018

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.64702

PM7_Total_Energy_ev -3098.90343

PM7_Electronic_Energy_ev -19434.52112

PM7_Dipole_Debye 5.50917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.042

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 288.19

PM7_COSMO_Volue_cubic_ang 318

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 10.042

PM7_Energy_Gap_ev 9.177

PM7_Global_Hardness_ev 4.5885

PM7_Global_Softness_ev 0.2179361447096001

PM7_Chemical_Potential_ev -5.4535

PM7_Electronigativity_ev 5.4535

PM7_Back_Donation_Energy_ev -1.147125

PM7_Electrophilicity_ev 3.2407826359376704

OPENEYE_Name 2-[4-(2-bromoacetyl)phenyl]benzoic acid

SMILES c1ccc(c(c1)c2ccc(cc2)C(=O)CBr)C(=O)O

Canonical_SMILES BrCC(=O)c1ccc(cc1)c1ccccc1C(=O)O

InChI 1/C15H11BrO3/c16-9-14(17)11-7-5-10(6-8-11)12-3-1-2-4-13(12)15(18)19/h1-8H,9H2,(H,18,19)/f/h18H

InChI_3D 1S/C15H11BrO3/c16-9-14(17)11-7-5-10(6-8-11)12-3-1-2-4-13(12)15(18)19/h1-8H,9H2,(H,18,19)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,15,9,11,10,12,13,14,19,16,17,18/E:(5,6)(7,8)(18,19)/F:1,2,3,6,4,5,7,8,15,9,11,10,12,13,14,19,16,18,17/E:(5,6)(7,8)/rA:30nCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;s7d8;d6s10;s11;s12;s13;d13;d14;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2487,1.8681,0;2.3857,3.3733,0;-.8675,1.5027,0;4.1207,2.3682,0;3.2577,3.8733,0;2.3856,2.3732,0;.8675,1.5027,0;4.1296,3.3733,0;0,2.0104,0;4.9971,3.8707,0;0,3.0104,0;5.8617,3.3682,0;5.0001,4.8707,0;.866,3.5104,0;-.866,3.5104,0;6.7262,2.8656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.2465,1.3682,0;1.953,3.6239,0;-1.3012,1.7514,0;4.5523,2.1156,0;3.2577,4.3733,0;5.6104,2.9359,0;6.113,3.8004,0;-.866,4.0104,0;

Duplicates CHEMBL103130

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103130.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103130.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103130.sdf

Formula	C₁₅H₁₁BrO₃
MW	319.15
InChIKey	TVUBUUPBUCLYJZ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.6294
PSA	54.37
MR	76.9018
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.64702
PM7_Total_Energy_ev	-3098.90343
PM7_Electronic_Energy_ev	-19434.52112
PM7_Dipole_Debye	5.50917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.042
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	288.19
PM7_COSMO_Volue_cubic_ang	318
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	10.042
PM7_Energy_Gap_ev	9.177
PM7_Global_Hardness_ev	4.5885
PM7_Global_Softness_ev	0.2179361447096001
PM7_Chemical_Potential_ev	-5.4535
PM7_Electronigativity_ev	5.4535
PM7_Back_Donation_Energy_ev	-1.147125
PM7_Electrophilicity_ev	3.2407826359376704
OPENEYE_Name	2-[4-(2-bromoacetyl)phenyl]benzoic acid
SMILES	c1ccc(c(c1)c2ccc(cc2)C(=O)CBr)C(=O)O
Canonical_SMILES	BrCC(=O)c1ccc(cc1)c1ccccc1C(=O)O
InChI	1/C15H11BrO3/c16-9-14(17)11-7-5-10(6-8-11)12-3-1-2-4-13(12)15(18)19/h1-8H,9H2,(H,18,19)/f/h18H
InChI_3D	1S/C15H11BrO3/c16-9-14(17)11-7-5-10(6-8-11)12-3-1-2-4-13(12)15(18)19/h1-8H,9H2,(H,18,19)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,15,9,11,10,12,13,14,19,16,17,18/E:(5,6)(7,8)(18,19)/F:1,2,3,6,4,5,7,8,15,9,11,10,12,13,14,19,16,18,17/E:(5,6)(7,8)/rA:30nCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;s7d8;d6s10;s11;s12;s13;d13;d14;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2487,1.8681,0;2.3857,3.3733,0;-.8675,1.5027,0;4.1207,2.3682,0;3.2577,3.8733,0;2.3856,2.3732,0;.8675,1.5027,0;4.1296,3.3733,0;0,2.0104,0;4.9971,3.8707,0;0,3.0104,0;5.8617,3.3682,0;5.0001,4.8707,0;.866,3.5104,0;-.866,3.5104,0;6.7262,2.8656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.2465,1.3682,0;1.953,3.6239,0;-1.3012,1.7514,0;4.5523,2.1156,0;3.2577,4.3733,0;5.6104,2.9359,0;6.113,3.8004,0;-.866,4.0104,0;
Duplicates	CHEMBL103130
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103130.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103130.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103130.sdf