CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111631_s0 (12690)

Formula C₁₂H₁₉BrO₂

MW 275.18

InChIKey MVPHRGVPCPRSTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 7

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 4.18

logP 4.1463

PSA 26.3

MR 66.365

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.67703

PM7_Total_Energy_ev -2543.87796

PM7_Electronic_Energy_ev -15404.10494

PM7_Dipole_Debye 3.40181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev -0.101

PM7_COSMO_Area_square_ang 288.82

PM7_COSMO_Volue_cubic_ang 299.63

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-heptyl-tetrahydrofuran-2-one

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

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

InChI 1/C12H19BrO2/c1-2-3-4-5-6-7-10-8-11(9-13)15-12(10)14/h9-10H,2-8H2,1H3

InChI_3D 1S/C12H19BrO2/c1-2-3-4-5-6-7-10-8-11(9-13)15-12(10)14/h9-10H,2-8H2,1H3/b11-9+/t10-/m1/s1

AuxInfo 1/0/N:6,8,10,12,11,9,7,4,3,5,1,2,15,13,14/rA:34cCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHH/rB:;w1;s1;s2s4;;s5;s6;s7;s8;s9;s10s11;d2;s1s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;;1.0015,0,0;7.8462,-1.4664,0;1.9793,-.2095,0;6.8684,-1.2569,0;2.9571,-.419,0;5.8906,-1.0474,0;3.9349,-.6285,0;4.9127,-.8379,0;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;7.7414,-1.9553,0;7.9509,-.9775,0;8.3351,-1.5711,0;1.8746,-.6984,0;2.0841,.2794,0;6.9731,-.768,0;6.7636,-1.7458,0;2.8524,-.9079,0;3.0619,.0699,0;5.9953,-.5585,0;5.7858,-1.5363,0;3.8302,-1.1174,0;4.0397,-.1395,0;5.0175,-.349,0;4.808,-1.3268,0;

Duplicates CHEMBL111631_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111631_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111631_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111631_s0.sdf

Formula	C₁₂H₁₉BrO₂
MW	275.18
InChIKey	MVPHRGVPCPRSTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	7
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	4.18
logP	4.1463
PSA	26.3
MR	66.365
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.67703
PM7_Total_Energy_ev	-2543.87796
PM7_Electronic_Energy_ev	-15404.10494
PM7_Dipole_Debye	3.40181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	-0.101
PM7_COSMO_Area_square_ang	288.82
PM7_COSMO_Volue_cubic_ang	299.63
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-heptyl-tetrahydrofuran-2-one
SMILES	C1(=CBr)CC(C(=O)O1)CCCCCCC
Canonical_SMILES	CCCCCCC[C@@H]1C/C(=CBr)/OC1=O
InChI	1/C12H19BrO2/c1-2-3-4-5-6-7-10-8-11(9-13)15-12(10)14/h9-10H,2-8H2,1H3
InChI_3D	1S/C12H19BrO2/c1-2-3-4-5-6-7-10-8-11(9-13)15-12(10)14/h9-10H,2-8H2,1H3/b11-9+/t10-/m1/s1
AuxInfo	1/0/N:6,8,10,12,11,9,7,4,3,5,1,2,15,13,14/rA:34cCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHH/rB:;w1;s1;s2s4;;s5;s6;s7;s8;s9;s10s11;d2;s1s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;;1.0015,0,0;7.8462,-1.4664,0;1.9793,-.2095,0;6.8684,-1.2569,0;2.9571,-.419,0;5.8906,-1.0474,0;3.9349,-.6285,0;4.9127,-.8379,0;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;7.7414,-1.9553,0;7.9509,-.9775,0;8.3351,-1.5711,0;1.8746,-.6984,0;2.0841,.2794,0;6.9731,-.768,0;6.7636,-1.7458,0;2.8524,-.9079,0;3.0619,.0699,0;5.9953,-.5585,0;5.7858,-1.5363,0;3.8302,-1.1174,0;4.0397,-.1395,0;5.0175,-.349,0;4.808,-1.3268,0;
Duplicates	CHEMBL111631_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111631_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111631_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111631_s0.sdf