CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188782 (103071)

Formula C₉H₈Br₂O₂

MW 307.97

InChIKey OIZDJNUXYCYWEY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 3.7189

PSA 18.46

MR 57.557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.3978

PM7_Total_Energy_ev -2248.33599

PM7_Electronic_Energy_ev -12234.39629

PM7_Dipole_Debye 3.76502

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 227.85

PM7_COSMO_Volue_cubic_ang 240.58

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 2.742469656601539

OPENEYE_Name 5,6-dibromo-2,2-dimethyl-1,3-benzodioxole

SMILES c1c2c(cc(c1Br)Br)OC(O2)(C)C

Canonical_SMILES CC1(C)Oc2c(O1)cc(c(c2)Br)Br

InChI 1/C9H8Br2O2/c1-9(2)12-7-3-5(10)6(11)4-8(7)13-9/h3-4H,1-2H3

InChI_3D 1S/C9H8Br2O2/c1-9(2)12-7-3-5(10)6(11)4-8(7)13-9/h3-4H,1-2H3

AuxInfo 1/0/N:8,9,1,2,5,6,3,4,7,12,13,10,11/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:21nCCCCCCCCCOOBrBrHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s7;s3s7;s4s7;s5;s6;s1;s2;s8;s8;s8;s9;s9;s9;/rC:.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;3.2858,-.5036,0;4.0289,.1656,0;4.5863,-1.6745,0;2.6938,.311,0;2.6938,-1.3184,0;-.8675,.4975,0;-.8653,-1.507,0;.868,1.0079,0;.8677,-2.0037,0;4.3635,-.206,0;3.6943,.5371,0;4.4004,.5002,0;4.9209,-1.3029,0;4.2518,-2.0461,0;4.9579,-2.0091,0;

Duplicates ChEBI188782

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188782.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188782.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188782.sdf

Formula	C₉H₈Br₂O₂
MW	307.97
InChIKey	OIZDJNUXYCYWEY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	3.7189
PSA	18.46
MR	57.557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.3978
PM7_Total_Energy_ev	-2248.33599
PM7_Electronic_Energy_ev	-12234.39629
PM7_Dipole_Debye	3.76502
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	227.85
PM7_COSMO_Volue_cubic_ang	240.58
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	2.742469656601539
OPENEYE_Name	5,6-dibromo-2,2-dimethyl-1,3-benzodioxole
SMILES	c1c2c(cc(c1Br)Br)OC(O2)(C)C
Canonical_SMILES	CC1(C)Oc2c(O1)cc(c(c2)Br)Br
InChI	1/C9H8Br2O2/c1-9(2)12-7-3-5(10)6(11)4-8(7)13-9/h3-4H,1-2H3
InChI_3D	1S/C9H8Br2O2/c1-9(2)12-7-3-5(10)6(11)4-8(7)13-9/h3-4H,1-2H3
AuxInfo	1/0/N:8,9,1,2,5,6,3,4,7,12,13,10,11/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:21nCCCCCCCCCOOBrBrHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s7;s3s7;s4s7;s5;s6;s1;s2;s8;s8;s8;s9;s9;s9;/rC:.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;3.2858,-.5036,0;4.0289,.1656,0;4.5863,-1.6745,0;2.6938,.311,0;2.6938,-1.3184,0;-.8675,.4975,0;-.8653,-1.507,0;.868,1.0079,0;.8677,-2.0037,0;4.3635,-.206,0;3.6943,.5371,0;4.4004,.5002,0;4.9209,-1.3029,0;4.2518,-2.0461,0;4.9579,-2.0091,0;
Duplicates	ChEBI188782
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188782.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188782.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188782.sdf