CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190959_s0 (2533222)

Formula C₉H₁₂Br₂O₄

MW 344

InChIKey NEYRDFQTIDVWSS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 1.4367

PSA 66.76

MR 62.1756

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.44076

PM7_Total_Energy_ev -2893.06768

PM7_Electronic_Energy_ev -17224.33561

PM7_Dipole_Debye 4.86534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.518

PM7_LUMO_Energy_ev -1.482

PM7_COSMO_Area_square_ang 255.32

PM7_COSMO_Volue_cubic_ang 288.11

PM7_Electron_Affinity_ev 1.482

PM7_Ionization_Energy_ev 10.518

PM7_Energy_Gap_ev 9.036

PM7_Global_Hardness_ev 4.518

PM7_Global_Softness_ev 0.2213368747233289

PM7_Chemical_Potential_ev -6

PM7_Electronigativity_ev 6

PM7_Back_Donation_Energy_ev -1.1295

PM7_Electrophilicity_ev 3.9840637450199203

OPENEYE_Name (5~{S})-4-bromo-5-(bromomethyl)-5-hydroxy-3-[(1~{R})-1-hydroxybutyl]furan-2-one

SMILES C1(=C(C(OC1=O)(CBr)O)Br)C(CCC)O

Canonical_SMILES CCC[C@H](C1=C(Br)[C@](OC1=O)(O)CBr)O

InChI 1/C9H12Br2O4/c1-2-3-5(12)6-7(11)9(14,4-10)15-8(6)13/h5,12,14H,2-4H2,1H3

InChI_3D 1S/C9H12Br2O4/c1-2-3-5(12)6-7(11)9(14,4-10)15-8(6)13/h5,12,14H,2-4H2,1H3/t5-,9+/m1/s1

AuxInfo 1/0/N:5,7,8,6,9,1,2,3,4,15,14,13,10,12,11/rA:27cCCCCCCCCCOOOOBrBrHHHHHHHHHHHH/rB:d1;s1;s2;;s4;s5;s7;s1s8;d3;s3s4;s4;s9;s2;s6;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.3554,-3.233,0;1.8142,1.8173,0;-1.7665,-2.4247,0;-1.1777,-1.6165,0;-.5888,-.8082,0;-1.2577,1.2604,0;.5008,1.5426,0;2.2261,.5435,0;.2194,-1.3971,0;1.5883,-.8097,0;2.3151,2.6828,0;-1.9513,-3.5274,0;-2.7595,-2.9386,0;-2.6498,-3.6371,0;2.247,1.5668,0;1.3815,2.0678,0;-2.1707,-2.1303,0;-1.3624,-2.7192,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-.993,-.5138,0;2.2775,.0461,0;.6764,-1.1943,0;

Duplicates CHEMBL5190959_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190959_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190959_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190959_s0.sdf

Formula	C₉H₁₂Br₂O₄
MW	344
InChIKey	NEYRDFQTIDVWSS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	1.4367
PSA	66.76
MR	62.1756
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.44076
PM7_Total_Energy_ev	-2893.06768
PM7_Electronic_Energy_ev	-17224.33561
PM7_Dipole_Debye	4.86534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.518
PM7_LUMO_Energy_ev	-1.482
PM7_COSMO_Area_square_ang	255.32
PM7_COSMO_Volue_cubic_ang	288.11
PM7_Electron_Affinity_ev	1.482
PM7_Ionization_Energy_ev	10.518
PM7_Energy_Gap_ev	9.036
PM7_Global_Hardness_ev	4.518
PM7_Global_Softness_ev	0.2213368747233289
PM7_Chemical_Potential_ev	-6
PM7_Electronigativity_ev	6
PM7_Back_Donation_Energy_ev	-1.1295
PM7_Electrophilicity_ev	3.9840637450199203
OPENEYE_Name	(5~{S})-4-bromo-5-(bromomethyl)-5-hydroxy-3-[(1~{R})-1-hydroxybutyl]furan-2-one
SMILES	C1(=C(C(OC1=O)(CBr)O)Br)C(CCC)O
Canonical_SMILES	CCC[C@H](C1=C(Br)[C@](OC1=O)(O)CBr)O
InChI	1/C9H12Br2O4/c1-2-3-5(12)6-7(11)9(14,4-10)15-8(6)13/h5,12,14H,2-4H2,1H3
InChI_3D	1S/C9H12Br2O4/c1-2-3-5(12)6-7(11)9(14,4-10)15-8(6)13/h5,12,14H,2-4H2,1H3/t5-,9+/m1/s1
AuxInfo	1/0/N:5,7,8,6,9,1,2,3,4,15,14,13,10,12,11/rA:27cCCCCCCCCCOOOOBrBrHHHHHHHHHHHH/rB:d1;s1;s2;;s4;s5;s7;s1s8;d3;s3s4;s4;s9;s2;s6;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.3554,-3.233,0;1.8142,1.8173,0;-1.7665,-2.4247,0;-1.1777,-1.6165,0;-.5888,-.8082,0;-1.2577,1.2604,0;.5008,1.5426,0;2.2261,.5435,0;.2194,-1.3971,0;1.5883,-.8097,0;2.3151,2.6828,0;-1.9513,-3.5274,0;-2.7595,-2.9386,0;-2.6498,-3.6371,0;2.247,1.5668,0;1.3815,2.0678,0;-2.1707,-2.1303,0;-1.3624,-2.7192,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-.993,-.5138,0;2.2775,.0461,0;.6764,-1.1943,0;
Duplicates	CHEMBL5190959_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190959_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190959_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190959_s0.sdf