CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34390_s0_t0 (10919)

Formula C₆H₅BrO₂

MW 189.01

InChIKey NIXDKVLCYSTGRG-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 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.4881

PSA 32.76

MR 36.3068

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.44359

PM7_Total_Energy_ev -1613.00461

PM7_Electronic_Energy_ev -6904.12312

PM7_Dipole_Debye 3.10416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 160.85

PM7_COSMO_Volue_cubic_ang 158.81

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 2.8405402272200324

OPENEYE_Name (1~{S},6~{S})-5-bromo-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ol

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

Canonical_SMILES OC1=CC=C([C@@H]2[C@@H]1O2)Br

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

InChI_3D 1S/C6H5BrO2/c7-3-1-2-4(8)6-5(3)9-6/h1-2,5-6,8H/t5-,6-/m1/s1

AuxInfo 1/0/N:2,1,4,3,6,5,9,8,7/rA:14cCCCCCCOOBrHHHHH/rB:s1;d1;d2;s3;s4s5;s5s6;s3;s4;s1;s2;s5;s6;s8;/rC:;0,-1.0052,0;.8675,.5077,0;.8675,-1.5027,0;1.735,0,0;1.735,-1.0009,0;2.6018,-.5004,0;.8675,1.5077,0;.8694,-2.5027,0;-.4337,.2487,0;-.4326,-1.2558,0;1.9863,.4323,0;1.9852,-1.4338,0;.4345,1.7577,0;

Duplicates ChEBI34390_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34390_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34390_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34390_s0_t0.sdf

Formula	C₆H₅BrO₂
MW	189.01
InChIKey	NIXDKVLCYSTGRG-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	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.4881
PSA	32.76
MR	36.3068
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.44359
PM7_Total_Energy_ev	-1613.00461
PM7_Electronic_Energy_ev	-6904.12312
PM7_Dipole_Debye	3.10416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	160.85
PM7_COSMO_Volue_cubic_ang	158.81
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	2.8405402272200324
OPENEYE_Name	(1~{S},6~{S})-5-bromo-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ol
SMILES	C1=C(C2C(O2)C(=C1)Br)O
Canonical_SMILES	OC1=CC=C([C@@H]2[C@@H]1O2)Br
InChI	1/C6H5BrO2/c7-3-1-2-4(8)6-5(3)9-6/h1-2,5-6,8H
InChI_3D	1S/C6H5BrO2/c7-3-1-2-4(8)6-5(3)9-6/h1-2,5-6,8H/t5-,6-/m1/s1
AuxInfo	1/0/N:2,1,4,3,6,5,9,8,7/rA:14cCCCCCCOOBrHHHHH/rB:s1;d1;d2;s3;s4s5;s5s6;s3;s4;s1;s2;s5;s6;s8;/rC:;0,-1.0052,0;.8675,.5077,0;.8675,-1.5027,0;1.735,0,0;1.735,-1.0009,0;2.6018,-.5004,0;.8675,1.5077,0;.8694,-2.5027,0;-.4337,.2487,0;-.4326,-1.2558,0;1.9863,.4323,0;1.9852,-1.4338,0;.4345,1.7577,0;
Duplicates	ChEBI34390_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34390_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34390_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34390_s0_t0.sdf