CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34390_s0_t1 (10920)

Formula C₆H₅BrO₂

MW 189.01

InChIKey NHEMHMJBQQQURM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 0.6562

PSA 29.6

MR 35.409

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.06468

PM7_Total_Energy_ev -1613.63355

PM7_Electronic_Energy_ev -6950.54165

PM7_Dipole_Debye 3.36983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.301

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 158.82

PM7_COSMO_Volue_cubic_ang 158.7

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 10.301

PM7_Energy_Gap_ev 9.149

PM7_Global_Hardness_ev 4.5745

PM7_Global_Softness_ev 0.21860312602470217

PM7_Chemical_Potential_ev -5.7265

PM7_Electronigativity_ev 5.7265

PM7_Back_Donation_Energy_ev -1.143625

PM7_Electrophilicity_ev 3.584304541479943

OPENEYE_Name (1~{S},5~{S},6~{S})-5-bromo-7-oxabicyclo[4.1.0]hept-3-en-2-one

SMILES C1=CC(C2C(C1=O)O2)Br

Canonical_SMILES Br[C@H]1C=CC(=O)[C@@H]2[C@@H]1O2

InChI 1/C6H5BrO2/c7-3-1-2-4(8)6-5(3)9-6/h1-3,5-6H

InChI_3D 1S/C6H5BrO2/c7-3-1-2-4(8)6-5(3)9-6/h1-3,5-6H/t3-,5+,6+/m0/s1

AuxInfo 1/0/N:2,1,4,3,6,5,9,8,7/rA:14cCCCCCCOOBrHHHHH/rB:d1;s1;s2;s3;s4s5;s5s6;d3;s4;s1;s2;s4;s5;s6;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,.0043,0;1.735,1.0052,0;2.6018,.5048,0;.8694,-1.4975,0;.2232,2.2777,0;-.4326,-.2506,0;-.4337,1.2539,0;1.1896,1.8953,0;1.9852,-.4286,0;1.9863,1.4375,0;

Duplicates ChEBI34390_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34390_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34390_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34390_s0_t1.sdf

Formula	C₆H₅BrO₂
MW	189.01
InChIKey	NHEMHMJBQQQURM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	0.6562
PSA	29.6
MR	35.409
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.06468
PM7_Total_Energy_ev	-1613.63355
PM7_Electronic_Energy_ev	-6950.54165
PM7_Dipole_Debye	3.36983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.301
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	158.82
PM7_COSMO_Volue_cubic_ang	158.7
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	10.301
PM7_Energy_Gap_ev	9.149
PM7_Global_Hardness_ev	4.5745
PM7_Global_Softness_ev	0.21860312602470217
PM7_Chemical_Potential_ev	-5.7265
PM7_Electronigativity_ev	5.7265
PM7_Back_Donation_Energy_ev	-1.143625
PM7_Electrophilicity_ev	3.584304541479943
OPENEYE_Name	(1~{S},5~{S},6~{S})-5-bromo-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILES	C1=CC(C2C(C1=O)O2)Br
Canonical_SMILES	Br[C@H]1C=CC(=O)[C@@H]2[C@@H]1O2
InChI	1/C6H5BrO2/c7-3-1-2-4(8)6-5(3)9-6/h1-3,5-6H
InChI_3D	1S/C6H5BrO2/c7-3-1-2-4(8)6-5(3)9-6/h1-3,5-6H/t3-,5+,6+/m0/s1
AuxInfo	1/0/N:2,1,4,3,6,5,9,8,7/rA:14cCCCCCCOOBrHHHHH/rB:d1;s1;s2;s3;s4s5;s5s6;d3;s4;s1;s2;s4;s5;s6;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,.0043,0;1.735,1.0052,0;2.6018,.5048,0;.8694,-1.4975,0;.2232,2.2777,0;-.4326,-.2506,0;-.4337,1.2539,0;1.1896,1.8953,0;1.9852,-.4286,0;1.9863,1.4375,0;
Duplicates	ChEBI34390_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34390_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34390_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34390_s0_t1.sdf