CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110801_s0 (11690)

Formula C₁₅H₁₇BrO₂

MW 309.2

InChIKey ITEMHHBQVIVRTE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 4.1988

PSA 26.3

MR 76.431

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.12097

PM7_Total_Energy_ev -2884.67266

PM7_Electronic_Energy_ev -18320.76773

PM7_Dipole_Debye 3.0583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.631

PM7_LUMO_Energy_ev -0.129

PM7_COSMO_Area_square_ang 309.97

PM7_COSMO_Volue_cubic_ang 331.87

PM7_Electron_Affinity_ev 0.129

PM7_Ionization_Energy_ev 9.631

PM7_Energy_Gap_ev 9.502

PM7_Global_Hardness_ev 4.751

PM7_Global_Softness_ev 0.21048200378867607

PM7_Chemical_Potential_ev -4.88

PM7_Electronigativity_ev 4.88

PM7_Back_Donation_Energy_ev -1.18775

PM7_Electrophilicity_ev 2.506251315512524

OPENEYE_Name (3~{R},5~{E})-5-(bromomethylene)-3-(4-phenylbutyl)tetrahydrofuran-2-one

SMILES c1ccc(cc1)CCCCC2C(=O)OC(=CBr)C2

Canonical_SMILES Br/C=C1/OC(=O)[C@@H](C1)CCCCc1ccccc1

InChI 1/C15H17BrO2/c16-11-14-10-13(15(17)18-14)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2

InChI_3D 1S/C15H17BrO2/c16-11-14-10-13(15(17)18-14)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2/b14-11+/t13-/m1/s1

AuxInfo 1/0/N:1,2,3,14,15,4,5,12,13,10,9,6,11,7,8,18,16,17/E:(2,3)(6,7)/rA:35cCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;s7;s8s10;s6;s11;s12;s13s14;d8;s7s8;s9;s1;s2;s3;s4;s5;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:8.5897,-1.6257,0;7.9215,-2.3697,0;8.285,-.6732,0;6.9386,-2.1591,0;7.3021,-.4626,0;6.6239,-1.2045,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;;1.0015,0,0;5.6461,-.9951,0;2.7127,-.3666,0;4.6683,-.7856,0;3.6905,-.5761,0;2.2648,1.2595,0;.5008,1.5426,0;-2.0006,.591,0;9.0786,-1.7304,0;8.076,-2.8453,0;8.6207,-.3027,0;6.6046,-2.5312,0;7.1497,.0136,0;-1.3618,1.7495,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;5.5414,-1.484,0;5.7508,-.5061,0;2.8174,.1223,0;2.6079,-.8555,0;4.5636,-1.2745,0;4.773,-.2967,0;3.7952,-.0872,0;3.5857,-1.065,0;

Duplicates CHEMBL110801_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110801_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110801_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110801_s0.sdf

Formula	C₁₅H₁₇BrO₂
MW	309.2
InChIKey	ITEMHHBQVIVRTE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	4.1988
PSA	26.3
MR	76.431
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.12097
PM7_Total_Energy_ev	-2884.67266
PM7_Electronic_Energy_ev	-18320.76773
PM7_Dipole_Debye	3.0583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.631
PM7_LUMO_Energy_ev	-0.129
PM7_COSMO_Area_square_ang	309.97
PM7_COSMO_Volue_cubic_ang	331.87
PM7_Electron_Affinity_ev	0.129
PM7_Ionization_Energy_ev	9.631
PM7_Energy_Gap_ev	9.502
PM7_Global_Hardness_ev	4.751
PM7_Global_Softness_ev	0.21048200378867607
PM7_Chemical_Potential_ev	-4.88
PM7_Electronigativity_ev	4.88
PM7_Back_Donation_Energy_ev	-1.18775
PM7_Electrophilicity_ev	2.506251315512524
OPENEYE_Name	(3~{R},5~{E})-5-(bromomethylene)-3-(4-phenylbutyl)tetrahydrofuran-2-one
SMILES	c1ccc(cc1)CCCCC2C(=O)OC(=CBr)C2
Canonical_SMILES	Br/C=C1/OC(=O)[C@@H](C1)CCCCc1ccccc1
InChI	1/C15H17BrO2/c16-11-14-10-13(15(17)18-14)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2
InChI_3D	1S/C15H17BrO2/c16-11-14-10-13(15(17)18-14)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2/b14-11+/t13-/m1/s1
AuxInfo	1/0/N:1,2,3,14,15,4,5,12,13,10,9,6,11,7,8,18,16,17/E:(2,3)(6,7)/rA:35cCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;s7;s8s10;s6;s11;s12;s13s14;d8;s7s8;s9;s1;s2;s3;s4;s5;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:8.5897,-1.6257,0;7.9215,-2.3697,0;8.285,-.6732,0;6.9386,-2.1591,0;7.3021,-.4626,0;6.6239,-1.2045,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;;1.0015,0,0;5.6461,-.9951,0;2.7127,-.3666,0;4.6683,-.7856,0;3.6905,-.5761,0;2.2648,1.2595,0;.5008,1.5426,0;-2.0006,.591,0;9.0786,-1.7304,0;8.076,-2.8453,0;8.6207,-.3027,0;6.6046,-2.5312,0;7.1497,.0136,0;-1.3618,1.7495,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;5.5414,-1.484,0;5.7508,-.5061,0;2.8174,.1223,0;2.6079,-.8555,0;4.5636,-1.2745,0;4.773,-.2967,0;3.7952,-.0872,0;3.5857,-1.065,0;
Duplicates	CHEMBL110801_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110801_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110801_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110801_s0.sdf