CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188472 (102777)

Formula C₇H₄BrO₂

MW 200.01

InChIKey TUXYZHVUPGXXQG-UNZIVSRNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.1473

PSA 37.3

MR 41.1013

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.70675

PM7_Total_Energy_ev -1728.53768

PM7_Electronic_Energy_ev -7334.86476

PM7_Dipole_Debye 15.83172

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -5.119

PM7_LUMO_Energy_ev 2.988

PM7_COSMO_Area_square_ang 174.5

PM7_COSMO_Volue_cubic_ang 172.55

PM7_Electron_Affinity_ev -2.988

PM7_Ionization_Energy_ev 5.119

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -1.0655

PM7_Electronigativity_ev 1.0655

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 0.14003826939681757

OPENEYE_Name 4-bromobenzoate

SMILES c1cc(ccc1C(=O)[O-])Br

Canonical_SMILES OC(=O)c1ccc(cc1)Br

InChI 1/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4BrO2/q-1

InChI_3D 1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,9/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:14nCCCCCCCO-OBrHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;s6;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI188472

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188472.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188472.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188472.sdf

Formula	C₇H₄BrO₂
MW	200.01
InChIKey	TUXYZHVUPGXXQG-UNZIVSRNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.1473
PSA	37.3
MR	41.1013
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.70675
PM7_Total_Energy_ev	-1728.53768
PM7_Electronic_Energy_ev	-7334.86476
PM7_Dipole_Debye	15.83172
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-5.119
PM7_LUMO_Energy_ev	2.988
PM7_COSMO_Area_square_ang	174.5
PM7_COSMO_Volue_cubic_ang	172.55
PM7_Electron_Affinity_ev	-2.988
PM7_Ionization_Energy_ev	5.119
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-1.0655
PM7_Electronigativity_ev	1.0655
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	0.14003826939681757
OPENEYE_Name	4-bromobenzoate
SMILES	c1cc(ccc1C(=O)[O-])Br
Canonical_SMILES	OC(=O)c1ccc(cc1)Br
InChI	1/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4BrO2/q-1
InChI_3D	1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,9/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:14nCCCCCCCO-OBrHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;s6;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI188472
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188472.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188472.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188472.sdf