CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109826_s0 (10585)

Formula C₁₄H₂₃BrO₂

MW 303.24

InChIKey DDFZBWZDRUXNOF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 9

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 1

XLogP3 0

XLogP 5.17

logP 4.9265

PSA 26.3

MR 75.979

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.65685

PM7_Total_Energy_ev -2843.79886

PM7_Electronic_Energy_ev -18248.24201

PM7_Dipole_Debye 3.41729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev -0.101

PM7_COSMO_Area_square_ang 328.96

PM7_COSMO_Volue_cubic_ang 342.86

PM7_Electron_Affinity_ev 0.101

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 9.54

PM7_Global_Hardness_ev 4.77

PM7_Global_Softness_ev 0.20964360587002095

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -1.1925

PM7_Electrophilicity_ev 2.48706928721174

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

SMILES C1(=CBr)CC(C(=O)O1)CCCCCCCCC

Canonical_SMILES CCCCCCCCC[C@@H]1C/C(=CBr)/OC1=O

InChI 1/C14H23BrO2/c1-2-3-4-5-6-7-8-9-12-10-13(11-15)17-14(12)16/h11-12H,2-10H2,1H3

InChI_3D 1S/C14H23BrO2/c1-2-3-4-5-6-7-8-9-12-10-13(11-15)17-14(12)16/h11-12H,2-10H2,1H3/b13-11+/t12-/m1/s1

AuxInfo 1/0/N:6,8,10,12,14,13,11,9,7,4,3,5,1,2,17,15,16/rA:40cCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s1;s2s4;;s5;s6;s7;s8;s9;s10;s11;s12s13;d2;s1s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;;1.0015,0,0;9.8018,-1.8854,0;1.9793,-.2095,0;8.824,-1.6759,0;2.9571,-.419,0;7.8462,-1.4664,0;3.9349,-.6285,0;6.8684,-1.2569,0;4.9127,-.8379,0;5.8906,-1.0474,0;2.2648,1.2595,0;.5008,1.5426,0;-2.0006,.591,0;-1.3618,1.7495,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;9.6971,-2.3743,0;9.9065,-1.3965,0;10.2907,-1.9901,0;2.0841,.2794,0;1.8746,-.6984,0;8.9287,-1.187,0;8.7193,-2.1648,0;3.0619,.0699,0;2.8524,-.9079,0;7.9509,-.9775,0;7.7414,-1.9553,0;4.0397,-.1395,0;3.8302,-1.1174,0;6.9731,-.768,0;6.7636,-1.7458,0;4.808,-1.3268,0;5.0175,-.349,0;5.9953,-.5585,0;5.7858,-1.5363,0;

Duplicates CHEMBL109826_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109826_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109826_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109826_s0.sdf

Formula	C₁₄H₂₃BrO₂
MW	303.24
InChIKey	DDFZBWZDRUXNOF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	9
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	1
XLogP3	0
XLogP	5.17
logP	4.9265
PSA	26.3
MR	75.979
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.65685
PM7_Total_Energy_ev	-2843.79886
PM7_Electronic_Energy_ev	-18248.24201
PM7_Dipole_Debye	3.41729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	-0.101
PM7_COSMO_Area_square_ang	328.96
PM7_COSMO_Volue_cubic_ang	342.86
PM7_Electron_Affinity_ev	0.101
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	9.54
PM7_Global_Hardness_ev	4.77
PM7_Global_Softness_ev	0.20964360587002095
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-1.1925
PM7_Electrophilicity_ev	2.48706928721174
OPENEYE_Name	(3~{R},5~{E})-5-(bromomethylene)-3-nonyl-tetrahydrofuran-2-one
SMILES	C1(=CBr)CC(C(=O)O1)CCCCCCCCC
Canonical_SMILES	CCCCCCCCC[C@@H]1C/C(=CBr)/OC1=O
InChI	1/C14H23BrO2/c1-2-3-4-5-6-7-8-9-12-10-13(11-15)17-14(12)16/h11-12H,2-10H2,1H3
InChI_3D	1S/C14H23BrO2/c1-2-3-4-5-6-7-8-9-12-10-13(11-15)17-14(12)16/h11-12H,2-10H2,1H3/b13-11+/t12-/m1/s1
AuxInfo	1/0/N:6,8,10,12,14,13,11,9,7,4,3,5,1,2,17,15,16/rA:40cCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s1;s2s4;;s5;s6;s7;s8;s9;s10;s11;s12s13;d2;s1s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;;1.0015,0,0;9.8018,-1.8854,0;1.9793,-.2095,0;8.824,-1.6759,0;2.9571,-.419,0;7.8462,-1.4664,0;3.9349,-.6285,0;6.8684,-1.2569,0;4.9127,-.8379,0;5.8906,-1.0474,0;2.2648,1.2595,0;.5008,1.5426,0;-2.0006,.591,0;-1.3618,1.7495,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;9.6971,-2.3743,0;9.9065,-1.3965,0;10.2907,-1.9901,0;2.0841,.2794,0;1.8746,-.6984,0;8.9287,-1.187,0;8.7193,-2.1648,0;3.0619,.0699,0;2.8524,-.9079,0;7.9509,-.9775,0;7.7414,-1.9553,0;4.0397,-.1395,0;3.8302,-1.1174,0;6.9731,-.768,0;6.7636,-1.7458,0;4.808,-1.3268,0;5.0175,-.349,0;5.9953,-.5585,0;5.7858,-1.5363,0;
Duplicates	CHEMBL109826_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109826_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109826_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109826_s0.sdf