CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189219_s0 (103464)

Formula C₁₂H₂₀O₆

MW 260.29

InChIKey WWSAOJSGUCQGDH-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP 0.4709

PSA 104.06

MR 64.7044

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.8034

PM7_Total_Energy_ev -3516.7379

PM7_Electronic_Energy_ev -21675.51204

PM7_Dipole_Debye 5.00718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.654

PM7_LUMO_Energy_ev -0.3

PM7_COSMO_Area_square_ang 310.21

PM7_COSMO_Volue_cubic_ang 328.87

PM7_Electron_Affinity_ev 0.3

PM7_Ionization_Energy_ev 10.654

PM7_Energy_Gap_ev 10.354

PM7_Global_Hardness_ev 5.177

PM7_Global_Softness_ev 0.19316206297083252

PM7_Chemical_Potential_ev -5.477

PM7_Electronigativity_ev 5.477

PM7_Back_Donation_Energy_ev -1.29425

PM7_Electrophilicity_ev 2.8971922928336875

OPENEYE_Name (3~{R})-3-[(~{E},4~{S},7~{R})-4,7-dihydroxyoct-2-enoyl]oxybutanoic acid

SMILES C(=CC(CCC(C)O)O)C(=O)OC(C)CC(=O)O

Canonical_SMILES C[C@H](CC[C@@H](/C=C/C(=O)O[C@@H](CC(=O)O)C)O)O

InChI 1/C12H20O6/c1-8(13)3-4-10(14)5-6-12(17)18-9(2)7-11(15)16/h5-6,8-10,13-14H,3-4,7H2,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C12H20O6/c1-8(13)3-4-10(14)5-6-12(17)18-9(2)7-11(15)16/h5-6,8-10,13-14H,3-4,7H2,1-2H3,(H,15,16)/b6-5+/t8-,9-,10+/m1/s1

AuxInfo 1/1/N:6,5,9,8,2,1,7,12,11,10,4,3,17,16,14,15,13,18/E:(15,16)/F:6,5,9,8,2,1,7,12,11,10,4,3,17,16,15,14,13,18/rA:38cCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;;s8;s2s8;s5s7;s6s9;d3;d4;s4;s10;s12;s3s11;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s16;s17;/rC:;-.5,-.866,0;-.5,.866,0;-2.2321,1.5981,0;.366,3.0981,0;2,-5.1962,0;-1.366,2.0981,0;.5,-2.5981,0;1,-3.4641,0;0,-1.7321,0;-.5,2.5981,0;1.5,-4.3301,0;-1.5,.866,0;-3.0981,2.0981,0;-2.2321,.5981,0;.866,-1.2321,0;.634,-4.8301,0;0,1.7321,0;.5,0,0;-1,-.866,0;.116,3.5311,0;.616,2.6651,0;.799,3.3481,0;2.433,-4.9462,0;1.567,-5.4462,0;2.25,-5.6292,0;-1.616,2.5311,0;-1.116,1.6651,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-.433,-1.9821,0;-.75,3.0311,0;1.933,-4.0801,0;-2.6651,.3481,0;1.299,-1.4821,0;.634,-5.3301,0;

Duplicates ChEBI189219_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189219_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189219_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189219_s0.sdf

Formula	C₁₂H₂₀O₆
MW	260.29
InChIKey	WWSAOJSGUCQGDH-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	0.4709
PSA	104.06
MR	64.7044
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.8034
PM7_Total_Energy_ev	-3516.7379
PM7_Electronic_Energy_ev	-21675.51204
PM7_Dipole_Debye	5.00718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.654
PM7_LUMO_Energy_ev	-0.3
PM7_COSMO_Area_square_ang	310.21
PM7_COSMO_Volue_cubic_ang	328.87
PM7_Electron_Affinity_ev	0.3
PM7_Ionization_Energy_ev	10.654
PM7_Energy_Gap_ev	10.354
PM7_Global_Hardness_ev	5.177
PM7_Global_Softness_ev	0.19316206297083252
PM7_Chemical_Potential_ev	-5.477
PM7_Electronigativity_ev	5.477
PM7_Back_Donation_Energy_ev	-1.29425
PM7_Electrophilicity_ev	2.8971922928336875
OPENEYE_Name	(3~{R})-3-[(~{E},4~{S},7~{R})-4,7-dihydroxyoct-2-enoyl]oxybutanoic acid
SMILES	C(=CC(CCC(C)O)O)C(=O)OC(C)CC(=O)O
Canonical_SMILES	C[C@H](CC[C@@H](/C=C/C(=O)O[C@@H](CC(=O)O)C)O)O
InChI	1/C12H20O6/c1-8(13)3-4-10(14)5-6-12(17)18-9(2)7-11(15)16/h5-6,8-10,13-14H,3-4,7H2,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C12H20O6/c1-8(13)3-4-10(14)5-6-12(17)18-9(2)7-11(15)16/h5-6,8-10,13-14H,3-4,7H2,1-2H3,(H,15,16)/b6-5+/t8-,9-,10+/m1/s1
AuxInfo	1/1/N:6,5,9,8,2,1,7,12,11,10,4,3,17,16,14,15,13,18/E:(15,16)/F:6,5,9,8,2,1,7,12,11,10,4,3,17,16,15,14,13,18/rA:38cCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;;s8;s2s8;s5s7;s6s9;d3;d4;s4;s10;s12;s3s11;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s16;s17;/rC:;-.5,-.866,0;-.5,.866,0;-2.2321,1.5981,0;.366,3.0981,0;2,-5.1962,0;-1.366,2.0981,0;.5,-2.5981,0;1,-3.4641,0;0,-1.7321,0;-.5,2.5981,0;1.5,-4.3301,0;-1.5,.866,0;-3.0981,2.0981,0;-2.2321,.5981,0;.866,-1.2321,0;.634,-4.8301,0;0,1.7321,0;.5,0,0;-1,-.866,0;.116,3.5311,0;.616,2.6651,0;.799,3.3481,0;2.433,-4.9462,0;1.567,-5.4462,0;2.25,-5.6292,0;-1.616,2.5311,0;-1.116,1.6651,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-.433,-1.9821,0;-.75,3.0311,0;1.933,-4.0801,0;-2.6651,.3481,0;1.299,-1.4821,0;.634,-5.3301,0;
Duplicates	ChEBI189219_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189219_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189219_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189219_s0.sdf