CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109989_s0 (10775)

Formula C₁₆H₁₃BrO₂

MW 317.18

InChIKey HWFXJBSKKUGSOM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

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 3.64

logP 4.1817

PSA 26.3

MR 79.516

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.2177

PM7_Total_Energy_ev -2952.92925

PM7_Electronic_Energy_ev -19345.83363

PM7_Dipole_Debye 3.23107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 292.9

PM7_COSMO_Volue_cubic_ang 323.09

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 7.953

PM7_Global_Hardness_ev 3.9765

PM7_Global_Softness_ev 0.2514774299006664

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -0.994125

PM7_Electrophilicity_ev 3.0964926757198543

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

SMILES c1ccc2cc(ccc2c1)CC3C(=O)OC(=CBr)C3

Canonical_SMILES Br/C=C1/OC(=O)[C@@H](C1)Cc1ccc2c(c1)cccc2

InChI 1/C16H13BrO2/c17-10-15-9-14(16(18)19-15)8-11-5-6-12-3-1-2-4-13(12)7-11/h1-7,10,14H,8-9H2

InChI_3D 1S/C16H13BrO2/c17-10-15-9-14(16(18)19-15)8-11-5-6-12-3-1-2-4-13(12)7-11/h1-7,10,14H,8-9H2/b15-10+/t14-/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,5,7,16,14,13,10,8,9,15,11,12,19,17,18/rA:32cCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;w11;s11;s12s14;s10s15;d12;s11s12;s13;s1;s2;s3;s4;s5;s6;s7;s13;s14;s14;s15;s16;s16;/rC:6.9432,-2.1574,0;6.2689,-2.9035,0;6.6332,-1.2061,0;5.2845,-2.6983,0;5.346,-.0414,0;4.3639,.1709,0;3.9994,-1.5353,0;5.6545,-.9926,0;4.9811,-1.7396,0;3.6905,-.5761,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;;1.0015,0,0;2.7127,-.3666,0;2.2648,1.2595,0;.5008,1.5426,0;-2.0006,.591,0;7.4323,-2.2616,0;6.4239,-3.3789,0;6.9685,-.8353,0;4.9493,-3.0692,0;5.6814,.3295,0;4.2103,.6467,0;3.6651,-1.9071,0;-1.3618,1.7495,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;2.6079,-.8555,0;2.8174,.1223,0;

Duplicates CHEMBL109989_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109989_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109989_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109989_s0.sdf

Formula	C₁₆H₁₃BrO₂
MW	317.18
InChIKey	HWFXJBSKKUGSOM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
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	3.64
logP	4.1817
PSA	26.3
MR	79.516
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.2177
PM7_Total_Energy_ev	-2952.92925
PM7_Electronic_Energy_ev	-19345.83363
PM7_Dipole_Debye	3.23107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	292.9
PM7_COSMO_Volue_cubic_ang	323.09
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	7.953
PM7_Global_Hardness_ev	3.9765
PM7_Global_Softness_ev	0.2514774299006664
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-0.994125
PM7_Electrophilicity_ev	3.0964926757198543
OPENEYE_Name	(3~{R},5~{E})-5-(bromomethylene)-3-(2-naphthylmethyl)tetrahydrofuran-2-one
SMILES	c1ccc2cc(ccc2c1)CC3C(=O)OC(=CBr)C3
Canonical_SMILES	Br/C=C1/OC(=O)[C@@H](C1)Cc1ccc2c(c1)cccc2
InChI	1/C16H13BrO2/c17-10-15-9-14(16(18)19-15)8-11-5-6-12-3-1-2-4-13(12)7-11/h1-7,10,14H,8-9H2
InChI_3D	1S/C16H13BrO2/c17-10-15-9-14(16(18)19-15)8-11-5-6-12-3-1-2-4-13(12)7-11/h1-7,10,14H,8-9H2/b15-10+/t14-/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,5,7,16,14,13,10,8,9,15,11,12,19,17,18/rA:32cCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;w11;s11;s12s14;s10s15;d12;s11s12;s13;s1;s2;s3;s4;s5;s6;s7;s13;s14;s14;s15;s16;s16;/rC:6.9432,-2.1574,0;6.2689,-2.9035,0;6.6332,-1.2061,0;5.2845,-2.6983,0;5.346,-.0414,0;4.3639,.1709,0;3.9994,-1.5353,0;5.6545,-.9926,0;4.9811,-1.7396,0;3.6905,-.5761,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;;1.0015,0,0;2.7127,-.3666,0;2.2648,1.2595,0;.5008,1.5426,0;-2.0006,.591,0;7.4323,-2.2616,0;6.4239,-3.3789,0;6.9685,-.8353,0;4.9493,-3.0692,0;5.6814,.3295,0;4.2103,.6467,0;3.6651,-1.9071,0;-1.3618,1.7495,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;2.6079,-.8555,0;2.8174,.1223,0;
Duplicates	CHEMBL109989_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109989_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109989_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109989_s0.sdf