CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101423 (1503)

Formula C₁₂H₉BrO

MW 249.11

InChIKey YHXHHGDUANVQHE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.4174

PSA 17.07

MR 62.0125

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.02394

PM7_Total_Energy_ev -2112.53759

PM7_Electronic_Energy_ev -11765.56453

PM7_Dipole_Debye 4.38287

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev -1.219

PM7_COSMO_Area_square_ang 230.31

PM7_COSMO_Volue_cubic_ang 243.51

PM7_Electron_Affinity_ev 1.219

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -5.1535

PM7_Electronigativity_ev 5.1535

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 3.375087336383276

OPENEYE_Name 2-bromo-1-(2-naphthyl)ethanone

SMILES c1ccc2cc(ccc2c1)C(=O)CBr

Canonical_SMILES BrCC(=O)c1ccc2c(c1)cccc2

InChI 1/C12H9BrO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2

InChI_3D 1S/C12H9BrO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,12,8,9,10,11,14,13/rA:23nCCCCCCCCCCCCOBrHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;s11;d11;s12;s1;s2;s3;s4;s5;s6;s7;s12;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;4.3391,2.5081,0;5.2056,1.0084,0;4.3389,3.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;4.8391,2.5083,0;3.8391,2.508,0;

Duplicates CHEMBL101423

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101423.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101423.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101423.sdf

Formula	C₁₂H₉BrO
MW	249.11
InChIKey	YHXHHGDUANVQHE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.4174
PSA	17.07
MR	62.0125
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.02394
PM7_Total_Energy_ev	-2112.53759
PM7_Electronic_Energy_ev	-11765.56453
PM7_Dipole_Debye	4.38287
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	-1.219
PM7_COSMO_Area_square_ang	230.31
PM7_COSMO_Volue_cubic_ang	243.51
PM7_Electron_Affinity_ev	1.219
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-5.1535
PM7_Electronigativity_ev	5.1535
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	3.375087336383276
OPENEYE_Name	2-bromo-1-(2-naphthyl)ethanone
SMILES	c1ccc2cc(ccc2c1)C(=O)CBr
Canonical_SMILES	BrCC(=O)c1ccc2c(c1)cccc2
InChI	1/C12H9BrO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
InChI_3D	1S/C12H9BrO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,12,8,9,10,11,14,13/rA:23nCCCCCCCCCCCCOBrHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;s11;d11;s12;s1;s2;s3;s4;s5;s6;s7;s12;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;4.3391,2.5081,0;5.2056,1.0084,0;4.3389,3.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;4.8391,2.5083,0;3.8391,2.508,0;
Duplicates	CHEMBL101423
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101423.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101423.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101423.sdf