CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190400_s0_t1 (104459)

Formula C₂₀H₂₅O₆

MW 361.41

InChIKey WTHXMRKEBRFSFT-NYAPFSMTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 4.3856

PSA 107.97

MR 100.755

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.21255

PM7_Total_Energy_ev -4566.67843

PM7_Electronic_Energy_ev -37209.37373

PM7_Dipole_Debye 17.17225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.063

PM7_LUMO_Energy_ev 2.388

PM7_COSMO_Area_square_ang 366.53

PM7_COSMO_Volue_cubic_ang 465.19

PM7_Electron_Affinity_ev -2.388

PM7_Ionization_Energy_ev 5.063

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -1.3375

PM7_Electronigativity_ev 1.3375

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 0.2400894175278486

OPENEYE_Name 2-[4-[(2~{E},6~{E},8~{E},10~{R})-2,10-dimethyldodeca-2,6,8-trienoyl]-3,5-dihydroxy-2-furyl]acetate

SMILES c1(c(c(oc1O)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)c1c(O)oc(c1O)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/h5-6,8,10-11,13,24-25H,4,7,9,12H2,1-3H3,(H,21,22)/p-1/fC20H25O6/q-1

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/h5-6,8,10-11,13,24-25H,4,7,9,12H2,1-3H3,(H,21,22)/b6-5+,10-8+,14-11+/t13-/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:51cCCCCCCCCCCCCCCCCCCCCOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s4;w4;w5;;s1;w8s9;;d2;s10;;;s6;s8s16;s11s12;s14;s7s15s19;s2;d11;s3;d9;s11;s3s12;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;/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;3.2163,1.5672,0;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;2.2648,1.2595,0;2.1335,-8.2157,0;1.2194,-8.6212,0;1.5883,-.8097,0;3.9585,.897,0;-1.2577,1.2604,0;-2.0249,-1.3086,0;3.4256,2.545,0;.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;-1.6179,-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;2.4186,.7837,0;2.1109,1.7352,0;1.9307,-7.7586,0;2.3363,-8.6727,0;1.4222,-9.0783,0;2.0856,-.7581,0;-1.6291,.9257,0;

Duplicates ChEBI190400_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190400_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190400_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190400_s0_t1.sdf

Formula	C₂₀H₂₅O₆
MW	361.41
InChIKey	WTHXMRKEBRFSFT-NYAPFSMTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	4.3856
PSA	107.97
MR	100.755
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.21255
PM7_Total_Energy_ev	-4566.67843
PM7_Electronic_Energy_ev	-37209.37373
PM7_Dipole_Debye	17.17225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.063
PM7_LUMO_Energy_ev	2.388
PM7_COSMO_Area_square_ang	366.53
PM7_COSMO_Volue_cubic_ang	465.19
PM7_Electron_Affinity_ev	-2.388
PM7_Ionization_Energy_ev	5.063
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-1.3375
PM7_Electronigativity_ev	1.3375
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	0.2400894175278486
OPENEYE_Name	2-[4-[(2~{E},6~{E},8~{E},10~{R})-2,10-dimethyldodeca-2,6,8-trienoyl]-3,5-dihydroxy-2-furyl]acetate
SMILES	c1(c(c(oc1O)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)c1c(O)oc(c1O)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/h5-6,8,10-11,13,24-25H,4,7,9,12H2,1-3H3,(H,21,22)/p-1/fC20H25O6/q-1
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/h5-6,8,10-11,13,24-25H,4,7,9,12H2,1-3H3,(H,21,22)/b6-5+,10-8+,14-11+/t13-/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:51cCCCCCCCCCCCCCCCCCCCCOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s4;w4;w5;;s1;w8s9;;d2;s10;;;s6;s8s16;s11s12;s14;s7s15s19;s2;d11;s3;d9;s11;s3s12;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;/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;3.2163,1.5672,0;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;2.2648,1.2595,0;2.1335,-8.2157,0;1.2194,-8.6212,0;1.5883,-.8097,0;3.9585,.897,0;-1.2577,1.2604,0;-2.0249,-1.3086,0;3.4256,2.545,0;.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;-1.6179,-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;2.4186,.7837,0;2.1109,1.7352,0;1.9307,-7.7586,0;2.3363,-8.6727,0;1.4222,-9.0783,0;2.0856,-.7581,0;-1.6291,.9257,0;
Duplicates	ChEBI190400_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190400_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190400_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190400_s0_t1.sdf