CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195381_s0 (2538089)

Formula C₁₂H₁₆BrIO₄

MW 431.06

InChIKey SYSMYKZLBNNRDY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.0347

PSA 55.76

MR 81.1388

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.91753

PM7_Total_Energy_ev -3315.80358

PM7_Electronic_Energy_ev -22481.50788

PM7_Dipole_Debye 5.19507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev -1.327

PM7_COSMO_Area_square_ang 303.24

PM7_COSMO_Volue_cubic_ang 361.27

PM7_Electron_Affinity_ev 1.327

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -5.3375

PM7_Electronigativity_ev 5.3375

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 3.5517898329385362

OPENEYE_Name (5~{R})-4-bromo-5-hydroxy-5-(iodomethyl)-3-[(1~{R})-1-isopropenyloxybutyl]furan-2-one

SMILES C1(=C(C(OC1=O)(CI)O)Br)C(CCC)OC(=C)C

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

InChI 1/C12H16BrIO4/c1-4-5-8(17-7(2)3)9-10(13)12(16,6-14)18-11(9)15/h8,16H,2,4-6H2,1,3H3

InChI_3D 1S/C12H16BrIO4/c1-4-5-8(17-7(2)3)9-10(13)12(16,6-14)18-11(9)15/h8,16H,2,4-6H2,1,3H3/t8-,12+/m1/s1

AuxInfo 1/0/N:8,4,7,10,11,9,5,12,1,2,3,6,17,18,13,15,16,14/rA:34cCCCCCCCCCCCCOOOOBrIHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s5;;s6;s8;s10;s1s11;d3;s3s6;s6;s5s12;s2;s9;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;/rC:;1.0015,0,0;-.3065,.9518,0;-3.0192,-1.2028,0;-2.6137,-2.1168,0;1.3133,.9518,0;-3.2026,-2.9251,0;1.3943,-3.181,0;1.8142,1.8173,0;.586,-2.5921,0;-.2222,-2.0033,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;.5008,1.5426,0;2.2261,.5435,0;-1.6193,-2.2227,0;1.5883,-.8097,0;2.3151,2.6828,0;-3.5164,-1.1498,0;-2.7248,-.7986,0;-3.6067,-2.6307,0;-2.7984,-3.2195,0;-3.497,-3.3292,0;1.0998,-3.5851,0;1.6887,-2.7768,0;1.7984,-3.4754,0;2.247,1.5668,0;1.3815,2.0678,0;.8804,-2.188,0;.2916,-2.9962,0;-.5167,-2.4074,0;.0722,-1.5992,0;-1.4346,-1.12,0;2.2775,.0461,0;

Duplicates CHEMBL5195381_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195381_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195381_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195381_s0.sdf

Formula	C₁₂H₁₆BrIO₄
MW	431.06
InChIKey	SYSMYKZLBNNRDY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.0347
PSA	55.76
MR	81.1388
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.91753
PM7_Total_Energy_ev	-3315.80358
PM7_Electronic_Energy_ev	-22481.50788
PM7_Dipole_Debye	5.19507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	-1.327
PM7_COSMO_Area_square_ang	303.24
PM7_COSMO_Volue_cubic_ang	361.27
PM7_Electron_Affinity_ev	1.327
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-5.3375
PM7_Electronigativity_ev	5.3375
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	3.5517898329385362
OPENEYE_Name	(5~{R})-4-bromo-5-hydroxy-5-(iodomethyl)-3-[(1~{R})-1-isopropenyloxybutyl]furan-2-one
SMILES	C1(=C(C(OC1=O)(CI)O)Br)C(CCC)OC(=C)C
Canonical_SMILES	CCC[C@H](C1=C(Br)[C@](OC1=O)(O)CI)OC(=C)C
InChI	1/C12H16BrIO4/c1-4-5-8(17-7(2)3)9-10(13)12(16,6-14)18-11(9)15/h8,16H,2,4-6H2,1,3H3
InChI_3D	1S/C12H16BrIO4/c1-4-5-8(17-7(2)3)9-10(13)12(16,6-14)18-11(9)15/h8,16H,2,4-6H2,1,3H3/t8-,12+/m1/s1
AuxInfo	1/0/N:8,4,7,10,11,9,5,12,1,2,3,6,17,18,13,15,16,14/rA:34cCCCCCCCCCCCCOOOOBrIHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s5;;s6;s8;s10;s1s11;d3;s3s6;s6;s5s12;s2;s9;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;/rC:;1.0015,0,0;-.3065,.9518,0;-3.0192,-1.2028,0;-2.6137,-2.1168,0;1.3133,.9518,0;-3.2026,-2.9251,0;1.3943,-3.181,0;1.8142,1.8173,0;.586,-2.5921,0;-.2222,-2.0033,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;.5008,1.5426,0;2.2261,.5435,0;-1.6193,-2.2227,0;1.5883,-.8097,0;2.3151,2.6828,0;-3.5164,-1.1498,0;-2.7248,-.7986,0;-3.6067,-2.6307,0;-2.7984,-3.2195,0;-3.497,-3.3292,0;1.0998,-3.5851,0;1.6887,-2.7768,0;1.7984,-3.4754,0;2.247,1.5668,0;1.3815,2.0678,0;.8804,-2.188,0;.2916,-2.9962,0;-.5167,-2.4074,0;.0722,-1.5992,0;-1.4346,-1.12,0;2.2775,.0461,0;
Duplicates	CHEMBL5195381_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195381_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195381_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195381_s0.sdf