CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39344 (12713)

Formula C₈H₁₀Br₂O₂

MW 297.97

InChIKey MDIQXIJPQWLFSD-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.9744

PSA 37.3

MR 55.2338

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.0804

PM7_Total_Energy_ev -2152.39005

PM7_Electronic_Energy_ev -11524.93193

PM7_Dipole_Debye 3.97128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev -0.082

PM7_COSMO_Area_square_ang 224.18

PM7_COSMO_Volue_cubic_ang 247.56

PM7_Electron_Affinity_ev 0.082

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 9.463

PM7_Global_Hardness_ev 4.7315

PM7_Global_Softness_ev 0.2113494663425975

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -1.182875

PM7_Electrophilicity_ev 2.448460556905844

OPENEYE_Name (1~{R},3~{R})-3-(2,2-dibromovinyl)-2,2-dimethyl-cyclopropanecarboxylic acid

SMILES C(=C(Br)Br)C1C(C1(C)C)C(=O)O

Canonical_SMILES BrC(=C[C@H]1[C@H](C1(C)C)C(=O)O)Br

InChI 1/C8H10Br2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H10Br2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6-/m0/s1

AuxInfo 1/1/N:7,8,1,4,2,5,3,6,11,12,9,10/E:(1,2)(9,10)(11,12)/F:7,8,1,4,2,5,3,6,11,12,10,9/E:(1,2)(9,10)/rA:22cCCCCCCCCOOBrBrHHHHHHHHHH/rB:d1;;s1;s3s4;s4s5;s6;s6;d3;s3;s2;s2;s1;s4;s5;s7;s7;s7;s8;s8;s8;s10;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;1.3033,-1.7235,0;;1,0,0;.5,.8682,0;-.2663,1.5107,0;1.841,1.9926,0;.537,-2.366,0;2.2428,-2.0659,0;-1.2862,-2.3121,0;-1.8791,-.6847,0;.2098,-1.3061,0;-.47,.1707,0;1.47,.1707,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;1.5197,2.3757,0;2.1622,1.6095,0;2.2241,2.3138,0;2.3295,-2.5583,0;

Duplicates ChEBI39344

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39344.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39344.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39344.sdf

Formula	C₈H₁₀Br₂O₂
MW	297.97
InChIKey	MDIQXIJPQWLFSD-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.9744
PSA	37.3
MR	55.2338
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.0804
PM7_Total_Energy_ev	-2152.39005
PM7_Electronic_Energy_ev	-11524.93193
PM7_Dipole_Debye	3.97128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	-0.082
PM7_COSMO_Area_square_ang	224.18
PM7_COSMO_Volue_cubic_ang	247.56
PM7_Electron_Affinity_ev	0.082
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	9.463
PM7_Global_Hardness_ev	4.7315
PM7_Global_Softness_ev	0.2113494663425975
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-1.182875
PM7_Electrophilicity_ev	2.448460556905844
OPENEYE_Name	(1~{R},3~{R})-3-(2,2-dibromovinyl)-2,2-dimethyl-cyclopropanecarboxylic acid
SMILES	C(=C(Br)Br)C1C(C1(C)C)C(=O)O
Canonical_SMILES	BrC(=C[C@H]1[C@H](C1(C)C)C(=O)O)Br
InChI	1/C8H10Br2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H10Br2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6-/m0/s1
AuxInfo	1/1/N:7,8,1,4,2,5,3,6,11,12,9,10/E:(1,2)(9,10)(11,12)/F:7,8,1,4,2,5,3,6,11,12,10,9/E:(1,2)(9,10)/rA:22cCCCCCCCCOOBrBrHHHHHHHHHH/rB:d1;;s1;s3s4;s4s5;s6;s6;d3;s3;s2;s2;s1;s4;s5;s7;s7;s7;s8;s8;s8;s10;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;1.3033,-1.7235,0;;1,0,0;.5,.8682,0;-.2663,1.5107,0;1.841,1.9926,0;.537,-2.366,0;2.2428,-2.0659,0;-1.2862,-2.3121,0;-1.8791,-.6847,0;.2098,-1.3061,0;-.47,.1707,0;1.47,.1707,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;1.5197,2.3757,0;2.1622,1.6095,0;2.2241,2.3138,0;2.3295,-2.5583,0;
Duplicates	ChEBI39344
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39344.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39344.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39344.sdf