CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102953 (3062)

Formula C₈H₇BrO

MW 199.05

InChIKey LIGACIXOYTUXAW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

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 2.38

logP 2.2642

PSA 17.07

MR 44.5065

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.83071

PM7_Total_Energy_ev -1594.37394

PM7_Electronic_Energy_ev -7418.9032

PM7_Dipole_Debye 4.29641

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.183

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 184.12

PM7_COSMO_Volue_cubic_ang 185.33

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 10.183

PM7_Energy_Gap_ev 9.347

PM7_Global_Hardness_ev 4.6735

PM7_Global_Softness_ev 0.21397239756071468

PM7_Chemical_Potential_ev -5.5095

PM7_Electronigativity_ev 5.5095

PM7_Back_Donation_Energy_ev -1.168375

PM7_Electrophilicity_ev 3.2475222263827965

OPENEYE_Name 2-bromo-1-phenyl-ethanone

SMILES c1ccc(cc1)C(=O)CBr

Canonical_SMILES BrCC(=O)c1ccccc1

InChI 1/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2

InChI_3D 1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2

AuxInfo 1/0/N:1,2,3,4,5,8,6,7,10,9/E:(2,3)(4,5)/rA:17nCCCCCCCCOBrHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;d7;s8;s1;s2;s3;s4;s5;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;

Duplicates CHEMBL102953

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102953.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102953.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102953.sdf

Formula	C₈H₇BrO
MW	199.05
InChIKey	LIGACIXOYTUXAW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
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	2.38
logP	2.2642
PSA	17.07
MR	44.5065
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.83071
PM7_Total_Energy_ev	-1594.37394
PM7_Electronic_Energy_ev	-7418.9032
PM7_Dipole_Debye	4.29641
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.183
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	184.12
PM7_COSMO_Volue_cubic_ang	185.33
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	10.183
PM7_Energy_Gap_ev	9.347
PM7_Global_Hardness_ev	4.6735
PM7_Global_Softness_ev	0.21397239756071468
PM7_Chemical_Potential_ev	-5.5095
PM7_Electronigativity_ev	5.5095
PM7_Back_Donation_Energy_ev	-1.168375
PM7_Electrophilicity_ev	3.2475222263827965
OPENEYE_Name	2-bromo-1-phenyl-ethanone
SMILES	c1ccc(cc1)C(=O)CBr
Canonical_SMILES	BrCC(=O)c1ccccc1
InChI	1/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
InChI_3D	1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
AuxInfo	1/0/N:1,2,3,4,5,8,6,7,10,9/E:(2,3)(4,5)/rA:17nCCCCCCCCOBrHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;d7;s8;s1;s2;s3;s4;s5;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;
Duplicates	CHEMBL102953
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102953.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102953.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102953.sdf