CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3179 (1078)

Formula C₆H₅Br

MW 157.01

InChIKey QARVLSVVCXYDNA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 2.4491

PSA 0

MR 34.142

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.35501

PM7_Total_Energy_ev -1026.52357

PM7_Electronic_Energy_ev -4114.40786

PM7_Dipole_Debye 1.87007

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev -0.26

PM7_COSMO_Area_square_ang 144.31

PM7_COSMO_Volue_cubic_ang 137.74

PM7_Electron_Affinity_ev 0.26

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 9.316

PM7_Global_Hardness_ev 4.658

PM7_Global_Softness_ev 0.21468441391155002

PM7_Chemical_Potential_ev -4.918

PM7_Electronigativity_ev 4.918

PM7_Back_Donation_Energy_ev -1.1645

PM7_Electrophilicity_ev 2.5962563331902104

OPENEYE_Name bromobenzene

SMILES c1ccc(cc1)Br

Canonical_SMILES Brc1ccccc1

InChI 1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H

InChI_3D 1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:12nCCCCCCBrHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI3179

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3179.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3179.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3179.sdf

Formula	C₆H₅Br
MW	157.01
InChIKey	QARVLSVVCXYDNA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	2.4491
PSA	0
MR	34.142
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.35501
PM7_Total_Energy_ev	-1026.52357
PM7_Electronic_Energy_ev	-4114.40786
PM7_Dipole_Debye	1.87007
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	-0.26
PM7_COSMO_Area_square_ang	144.31
PM7_COSMO_Volue_cubic_ang	137.74
PM7_Electron_Affinity_ev	0.26
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	9.316
PM7_Global_Hardness_ev	4.658
PM7_Global_Softness_ev	0.21468441391155002
PM7_Chemical_Potential_ev	-4.918
PM7_Electronigativity_ev	4.918
PM7_Back_Donation_Energy_ev	-1.1645
PM7_Electrophilicity_ev	2.5962563331902104
OPENEYE_Name	bromobenzene
SMILES	c1ccc(cc1)Br
Canonical_SMILES	Brc1ccccc1
InChI	1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H
InChI_3D	1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:12nCCCCCCBrHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI3179
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3179.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3179.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3179.sdf