CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04646 (4961)

Formula C₁₀H₁₀Br₂O₂

MW 322

InChIKey GHHZELQYJPWSMG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.1121

PSA 34.14

MR 63.262

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.61256

PM7_Total_Energy_ev -2397.78323

PM7_Electronic_Energy_ev -13775.508

PM7_Dipole_Debye 0.2903

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.065

PM7_LUMO_Energy_ev -2.152

PM7_COSMO_Area_square_ang 240.33

PM7_COSMO_Volue_cubic_ang 266.43

PM7_Electron_Affinity_ev 2.152

PM7_Ionization_Energy_ev 10.065

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -6.1085

PM7_Electronigativity_ev 6.1085

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 4.715502622267155

OPENEYE_Name 2,5-dibromo-3-isopropyl-6-methyl-1,4-benzoquinone

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

Canonical_SMILES O=C1C(=C(Br)C(=O)C(=C1Br)C(C)C)C

InChI 1/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3

InChI_3D 1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3

AuxInfo 1/0/N:8,9,7,10,1,2,3,4,5,6,13,14,11,12/E:(1,2)/rA:24nCCCCCCCCCCOOBrBrHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;s1;;;s2s8s9;d5;d6;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-1.7328,-.0038,0;2.2324,1.1326,0;1.2376,2.8676,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.7987,.8839,0;2.6662,1.3814,0;2.4812,.6989,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.1687,2.2489,0;

Duplicates DB04646

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04646.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04646.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04646.sdf

Formula	C₁₀H₁₀Br₂O₂
MW	322
InChIKey	GHHZELQYJPWSMG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.1121
PSA	34.14
MR	63.262
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.61256
PM7_Total_Energy_ev	-2397.78323
PM7_Electronic_Energy_ev	-13775.508
PM7_Dipole_Debye	0.2903
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.065
PM7_LUMO_Energy_ev	-2.152
PM7_COSMO_Area_square_ang	240.33
PM7_COSMO_Volue_cubic_ang	266.43
PM7_Electron_Affinity_ev	2.152
PM7_Ionization_Energy_ev	10.065
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-6.1085
PM7_Electronigativity_ev	6.1085
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	4.715502622267155
OPENEYE_Name	2,5-dibromo-3-isopropyl-6-methyl-1,4-benzoquinone
SMILES	C1(=C(C(=O)C(=C(C1=O)Br)C(C)C)Br)C
Canonical_SMILES	O=C1C(=C(Br)C(=O)C(=C1Br)C(C)C)C
InChI	1/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3
InChI_3D	1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3
AuxInfo	1/0/N:8,9,7,10,1,2,3,4,5,6,13,14,11,12/E:(1,2)/rA:24nCCCCCCCCCCOOBrBrHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;s1;;;s2s8s9;d5;d6;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-1.7328,-.0038,0;2.2324,1.1326,0;1.2376,2.8676,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.7987,.8839,0;2.6662,1.3814,0;2.4812,.6989,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.1687,2.2489,0;
Duplicates	DB04646
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04646.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04646.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04646.sdf