CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34589_s0 (11091)

Formula C₆H₅BrO

MW 173.01

InChIKey FVTNDWDQRAAPCD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 2

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 1.6024

PSA 12.53

MR 34.735

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.56077

PM7_Total_Energy_ev -1319.84968

PM7_Electronic_Energy_ev -5485.01413

PM7_Dipole_Debye 1.94993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.701

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 150.86

PM7_COSMO_Volue_cubic_ang 146.09

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 9.701

PM7_Energy_Gap_ev 8.939

PM7_Global_Hardness_ev 4.4695

PM7_Global_Softness_ev 0.22373867322966776

PM7_Chemical_Potential_ev -5.2315

PM7_Electronigativity_ev 5.2315

PM7_Back_Donation_Energy_ev -1.117375

PM7_Electrophilicity_ev 3.0617062590893838

OPENEYE_Name (1~{S},6~{R})-3-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene

SMILES C1=CC2C(O2)C=C1Br

Canonical_SMILES BrC1=C[C@H]2[C@@H](C=C1)O2

InChI 1/C6H5BrO/c7-4-1-2-5-6(3-4)8-5/h1-3,5-6H

InChI_3D 1S/C6H5BrO/c7-4-1-2-5-6(3-4)8-5/h1-3,5-6H/t5-,6+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,8,7/rA:13cCCCCCCOBrHHHHH/rB:d1;;s1d3;s2;s3s5;s5s6;s4;s1;s2;s3;s5;s6;/rC:;.8675,.5077,0;.8675,-1.5027,0;0,-1.0052,0;1.735,0,0;1.735,-1.0009,0;2.6018,-.5004,0;-.8653,-1.5065,0;-.4337,.2487,0;.8675,1.0077,0;.8684,-2.0027,0;1.9863,.4323,0;1.9852,-1.4338,0;

Duplicates ChEBI34589_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34589_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34589_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34589_s0.sdf

Formula	C₆H₅BrO
MW	173.01
InChIKey	FVTNDWDQRAAPCD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	2
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	1.6024
PSA	12.53
MR	34.735
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.56077
PM7_Total_Energy_ev	-1319.84968
PM7_Electronic_Energy_ev	-5485.01413
PM7_Dipole_Debye	1.94993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.701
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	150.86
PM7_COSMO_Volue_cubic_ang	146.09
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	9.701
PM7_Energy_Gap_ev	8.939
PM7_Global_Hardness_ev	4.4695
PM7_Global_Softness_ev	0.22373867322966776
PM7_Chemical_Potential_ev	-5.2315
PM7_Electronigativity_ev	5.2315
PM7_Back_Donation_Energy_ev	-1.117375
PM7_Electrophilicity_ev	3.0617062590893838
OPENEYE_Name	(1~{S},6~{R})-3-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILES	C1=CC2C(O2)C=C1Br
Canonical_SMILES	BrC1=C[C@H]2[C@@H](C=C1)O2
InChI	1/C6H5BrO/c7-4-1-2-5-6(3-4)8-5/h1-3,5-6H
InChI_3D	1S/C6H5BrO/c7-4-1-2-5-6(3-4)8-5/h1-3,5-6H/t5-,6+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,8,7/rA:13cCCCCCCOBrHHHHH/rB:d1;;s1d3;s2;s3s5;s5s6;s4;s1;s2;s3;s5;s6;/rC:;.8675,.5077,0;.8675,-1.5027,0;0,-1.0052,0;1.735,0,0;1.735,-1.0009,0;2.6018,-.5004,0;-.8653,-1.5065,0;-.4337,.2487,0;.8675,1.0077,0;.8684,-2.0027,0;1.9863,.4323,0;1.9852,-1.4338,0;
Duplicates	ChEBI34589_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34589_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34589_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34589_s0.sdf