CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190400_s0_t0 (104458)

Formula C₂₀H₂₄O₆

MW 360.41

InChIKey VWAWGKGDNFIWJF-CLYKIPDINA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.6527

PSA 100.9

MR 99.0726

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.90975

PM7_Total_Energy_ev -4553.7627

PM7_Electronic_Energy_ev -33798.01132

PM7_Dipole_Debye 38.26524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.049

PM7_LUMO_Energy_ev 3.785

PM7_COSMO_Area_square_ang 403.36

PM7_COSMO_Volue_cubic_ang 457.81

PM7_Electron_Affinity_ev -3.785

PM7_Ionization_Energy_ev 2.049

PM7_Energy_Gap_ev 5.834

PM7_Global_Hardness_ev 2.917

PM7_Global_Softness_ev 0.34281796366129585

PM7_Chemical_Potential_ev 0.868

PM7_Electronigativity_ev -0.868

PM7_Back_Donation_Energy_ev -0.72925

PM7_Electrophilicity_ev 0.1291436407267741

OPENEYE_Name 2-[(2~{R})-4-[(2~{E},6~{E},8~{E},10~{R})-2,10-dimethyldodeca-2,6,8-trienoyl]-3-oxido-5-oxo-2~{H}-furan-2-yl]acetate

SMILES C1(=C(C(OC1=O)CC(=O)[O-])[O-])C(=O)C(=CCCC=CC=CC(C)CC)C

Canonical_SMILES CC[C@H](/C=C/C=C/CC/C=C(/C(=O)C1=C(O)[C@H](OC1=O)CC(=O)O)C)C

InChI 1/C20H26O6/c1-4-13(2)10-8-6-5-7-9-11-14(3)18(23)17-19(24)15(12-16(21)22)26-20(17)25/h5-6,8,10-11,13,15,24H,4,7,9,12H2,1-3H3,(H,21,22)/p-2/fC20H24O6/h24h/q-2

InChI_3D 1S/C20H26O6/c1-4-13(2)10-8-6-5-7-9-11-14(3)18(23)17-19(24)15(12-16(21)22)26-20(17)25/h5-6,8,10-11,13,15,24H,4,7,9,12H2,1-3H3,(H,21,22)/b6-5+,10-8+,14-11+/t13-,15-/m1/s1

AuxInfo 1/1/N:14,15,13,19,6,4,16,5,17,7,8,18,20,10,12,11,1,9,2,3,22,25,24,21,23,26/E:(21,22)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCO-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;w4;w5;;s1;w8s9;;s2;s10;;;s6;s8s16;s11s12;s14;s7s15s19;s2;s11;d3;d9;d11;s3s12;s4;s5;s6;s7;s8;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;1.0015,0,0;-.3065,.9518,0;.9972,-5.9848,0;1.4027,-6.8989,0;1.5861,-5.1766,0;.8139,-7.7071,0;.3694,-2.4343,0;-1.0305,-1.4144,0;-.6249,-2.3285,0;2.6908,3.3319,0;1.3133,.9518,0;-1.2138,-3.1368,0;3.0476,-7.8101,0;.3054,-9.0268,0;1.1805,-4.2625,0;.775,-3.3484,0;2.1899,2.4664,0;2.1335,-8.2157,0;1.2194,-8.6212,0;1.5883,-.8097,0;2.1918,4.1985,0;-1.2577,1.2604,0;-2.0249,-1.3086,0;3.6908,3.3308,0;.5008,1.5426,0;.5,-5.9319,0;1.8999,-6.9518,0;2.0832,-5.2295,0;.3167,-7.6542,0;.6639,-2.0302,0;1.7697,.7476,0;-1.6179,-2.8423,0;-.8097,-3.4312,0;-1.5082,-3.5409,0;3.2504,-8.2672,0;2.8448,-7.3531,0;3.5046,-7.6074,0;.1026,-8.5697,0;.5081,-9.4838,0;-.1517,-9.2295,0;1.6376,-4.0597,0;.7235,-4.4653,0;.3179,-3.5512,0;1.232,-3.1456,0;2.6227,2.216,0;1.7572,2.7169,0;1.9307,-7.7586,0;2.3363,-8.6727,0;1.4222,-9.0783,0;

Duplicates ChEBI190400_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190400_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190400_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190400_s0_t0.sdf

Formula	C₂₀H₂₄O₆
MW	360.41
InChIKey	VWAWGKGDNFIWJF-CLYKIPDINA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.6527
PSA	100.9
MR	99.0726
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.90975
PM7_Total_Energy_ev	-4553.7627
PM7_Electronic_Energy_ev	-33798.01132
PM7_Dipole_Debye	38.26524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.049
PM7_LUMO_Energy_ev	3.785
PM7_COSMO_Area_square_ang	403.36
PM7_COSMO_Volue_cubic_ang	457.81
PM7_Electron_Affinity_ev	-3.785
PM7_Ionization_Energy_ev	2.049
PM7_Energy_Gap_ev	5.834
PM7_Global_Hardness_ev	2.917
PM7_Global_Softness_ev	0.34281796366129585
PM7_Chemical_Potential_ev	0.868
PM7_Electronigativity_ev	-0.868
PM7_Back_Donation_Energy_ev	-0.72925
PM7_Electrophilicity_ev	0.1291436407267741
OPENEYE_Name	2-[(2~{R})-4-[(2~{E},6~{E},8~{E},10~{R})-2,10-dimethyldodeca-2,6,8-trienoyl]-3-oxido-5-oxo-2~{H}-furan-2-yl]acetate
SMILES	C1(=C(C(OC1=O)CC(=O)[O-])[O-])C(=O)C(=CCCC=CC=CC(C)CC)C
Canonical_SMILES	CC[C@H](/C=C/C=C/CC/C=C(/C(=O)C1=C(O)[C@H](OC1=O)CC(=O)O)C)C
InChI	1/C20H26O6/c1-4-13(2)10-8-6-5-7-9-11-14(3)18(23)17-19(24)15(12-16(21)22)26-20(17)25/h5-6,8,10-11,13,15,24H,4,7,9,12H2,1-3H3,(H,21,22)/p-2/fC20H24O6/h24h/q-2
InChI_3D	1S/C20H26O6/c1-4-13(2)10-8-6-5-7-9-11-14(3)18(23)17-19(24)15(12-16(21)22)26-20(17)25/h5-6,8,10-11,13,15,24H,4,7,9,12H2,1-3H3,(H,21,22)/b6-5+,10-8+,14-11+/t13-,15-/m1/s1
AuxInfo	1/1/N:14,15,13,19,6,4,16,5,17,7,8,18,20,10,12,11,1,9,2,3,22,25,24,21,23,26/E:(21,22)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCO-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;w4;w5;;s1;w8s9;;s2;s10;;;s6;s8s16;s11s12;s14;s7s15s19;s2;s11;d3;d9;d11;s3s12;s4;s5;s6;s7;s8;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;1.0015,0,0;-.3065,.9518,0;.9972,-5.9848,0;1.4027,-6.8989,0;1.5861,-5.1766,0;.8139,-7.7071,0;.3694,-2.4343,0;-1.0305,-1.4144,0;-.6249,-2.3285,0;2.6908,3.3319,0;1.3133,.9518,0;-1.2138,-3.1368,0;3.0476,-7.8101,0;.3054,-9.0268,0;1.1805,-4.2625,0;.775,-3.3484,0;2.1899,2.4664,0;2.1335,-8.2157,0;1.2194,-8.6212,0;1.5883,-.8097,0;2.1918,4.1985,0;-1.2577,1.2604,0;-2.0249,-1.3086,0;3.6908,3.3308,0;.5008,1.5426,0;.5,-5.9319,0;1.8999,-6.9518,0;2.0832,-5.2295,0;.3167,-7.6542,0;.6639,-2.0302,0;1.7697,.7476,0;-1.6179,-2.8423,0;-.8097,-3.4312,0;-1.5082,-3.5409,0;3.2504,-8.2672,0;2.8448,-7.3531,0;3.5046,-7.6074,0;.1026,-8.5697,0;.5081,-9.4838,0;-.1517,-9.2295,0;1.6376,-4.0597,0;.7235,-4.4653,0;.3179,-3.5512,0;1.232,-3.1456,0;2.6227,2.216,0;1.7572,2.7169,0;1.9307,-7.7586,0;2.3363,-8.6727,0;1.4222,-9.0783,0;
Duplicates	ChEBI190400_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190400_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190400_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190400_s0_t0.sdf