CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34329 (10867)

Formula C₇H₁₁BrO₂

MW 207.07

InChIKey ZWQSWMXYEPWSRT-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

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 2.33

logP 2.54

PSA 37.3

MR 44.9308

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.60241

PM7_Total_Energy_ev -1821.69217

PM7_Electronic_Energy_ev -8564.03301

PM7_Dipole_Debye 3.26269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.093

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 204.05

PM7_COSMO_Volue_cubic_ang 202.75

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 10.093

PM7_Energy_Gap_ev 9.392

PM7_Global_Hardness_ev 4.696

PM7_Global_Softness_ev 0.21294718909710392

PM7_Chemical_Potential_ev -5.397

PM7_Electronigativity_ev 5.397

PM7_Back_Donation_Energy_ev -1.174

PM7_Electrophilicity_ev 3.101321230834753

OPENEYE_Name (~{Z})-3-bromohept-2-enoic acid

SMILES C(=C(CCCC)Br)C(=O)O

Canonical_SMILES CCCC/C(=C/C(=O)O)/Br

InChI 1/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b6-5-

AuxInfo 1/1/N:4,6,7,5,1,2,3,10,8,9/E:(9,10)/F:4,6,7,5,1,2,3,10,9,8/rA:21nCCCCCCCOOBrHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5s6;d3;s3;s2;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-.5,-.866,0;-.5,.866,0;1.5,-4.3301,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;-1.5,.866,0;0,1.7321,0;-1.5,-.866,0;.5,0,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;.433,-1.4821,0;-.433,-1.9821,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-.25,2.1651,0;

Duplicates ChEBI34329

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34329.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34329.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34329.sdf

Formula	C₇H₁₁BrO₂
MW	207.07
InChIKey	ZWQSWMXYEPWSRT-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
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	2.33
logP	2.54
PSA	37.3
MR	44.9308
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.60241
PM7_Total_Energy_ev	-1821.69217
PM7_Electronic_Energy_ev	-8564.03301
PM7_Dipole_Debye	3.26269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.093
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	204.05
PM7_COSMO_Volue_cubic_ang	202.75
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	10.093
PM7_Energy_Gap_ev	9.392
PM7_Global_Hardness_ev	4.696
PM7_Global_Softness_ev	0.21294718909710392
PM7_Chemical_Potential_ev	-5.397
PM7_Electronigativity_ev	5.397
PM7_Back_Donation_Energy_ev	-1.174
PM7_Electrophilicity_ev	3.101321230834753
OPENEYE_Name	(~{Z})-3-bromohept-2-enoic acid
SMILES	C(=C(CCCC)Br)C(=O)O
Canonical_SMILES	CCCC/C(=C/C(=O)O)/Br
InChI	1/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b6-5-
AuxInfo	1/1/N:4,6,7,5,1,2,3,10,8,9/E:(9,10)/F:4,6,7,5,1,2,3,10,9,8/rA:21nCCCCCCCOOBrHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5s6;d3;s3;s2;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-.5,-.866,0;-.5,.866,0;1.5,-4.3301,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;-1.5,.866,0;0,1.7321,0;-1.5,-.866,0;.5,0,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;.433,-1.4821,0;-.433,-1.9821,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-.25,2.1651,0;
Duplicates	ChEBI34329
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34329.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34329.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34329.sdf