CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190401_s0_t0 (104460)

Formula C₁₉H₂₃O₄

MW 315.39

InChIKey PTUUXHJGEXBFMW-FXTGWHFPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 4.3231

PSA 63.6

MR 92.0198

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.29451

PM7_Total_Energy_ev -3826.29729

PM7_Electronic_Energy_ev -27595.20747

PM7_Dipole_Debye 14.90667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.261

PM7_LUMO_Energy_ev 2.352

PM7_COSMO_Area_square_ang 369.69

PM7_COSMO_Volue_cubic_ang 414.19

PM7_Electron_Affinity_ev -2.352

PM7_Ionization_Energy_ev 5.261

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -1.4545

PM7_Electronigativity_ev 1.4545

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 0.2778891698410613

OPENEYE_Name 4-[(2~{E},6~{E},8~{E},10~{R})-2,10-dimethyldodeca-2,6,8-trienoyl]-2-methylene-5-oxo-furan-3-olate

SMILES C1(=C(C(=C)OC1=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(=C)OC1=O)C)C

InChI 1/C19H24O4/c1-5-13(2)11-9-7-6-8-10-12-14(3)17(20)16-18(21)15(4)23-19(16)22/h6-7,9,11-13,21H,4-5,8,10H2,1-3H3/p-1/fC19H23O4/h21h/q-1

InChI_3D 1S/C19H24O4/c1-5-13(2)11-9-7-6-8-10-12-14(3)17(20)16-18(21)15(4)23-19(16)22/h6-7,9,11-13,21H,4-5,8,10H2,1-3H3/b7-6+,11-9+,14-12+/t13-/m1/s1

AuxInfo 1/1/N:14,15,13,5,18,8,6,16,7,17,9,10,19,12,3,1,11,2,4,22,20,21,23/F:m/rA:46cCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;;s6;w6;w7;;s1;w10s11;s12;;;s8;s10s16;s14;s9s15s18;s2;d4;d11;s3s4;s5;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;.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;-1.2138,-3.1368,0;3.0476,-7.8101,0;.3054,-9.0268,0;1.1805,-4.2625,0;.775,-3.3484,0;2.1335,-8.2157,0;1.2194,-8.6212,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.0249,-1.3086,0;.5008,1.5426,0;2.3694,1.7484,0;2.6359,.9244,0;.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;1.9307,-7.7586,0;2.3363,-8.6727,0;1.4222,-9.0783,0;

Duplicates ChEBI190401_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190401_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190401_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190401_s0_t0.sdf

Formula	C₁₉H₂₃O₄
MW	315.39
InChIKey	PTUUXHJGEXBFMW-FXTGWHFPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	4.3231
PSA	63.6
MR	92.0198
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.29451
PM7_Total_Energy_ev	-3826.29729
PM7_Electronic_Energy_ev	-27595.20747
PM7_Dipole_Debye	14.90667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.261
PM7_LUMO_Energy_ev	2.352
PM7_COSMO_Area_square_ang	369.69
PM7_COSMO_Volue_cubic_ang	414.19
PM7_Electron_Affinity_ev	-2.352
PM7_Ionization_Energy_ev	5.261
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-1.4545
PM7_Electronigativity_ev	1.4545
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	0.2778891698410613
OPENEYE_Name	4-[(2~{E},6~{E},8~{E},10~{R})-2,10-dimethyldodeca-2,6,8-trienoyl]-2-methylene-5-oxo-furan-3-olate
SMILES	C1(=C(C(=C)OC1=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(=C)OC1=O)C)C
InChI	1/C19H24O4/c1-5-13(2)11-9-7-6-8-10-12-14(3)17(20)16-18(21)15(4)23-19(16)22/h6-7,9,11-13,21H,4-5,8,10H2,1-3H3/p-1/fC19H23O4/h21h/q-1
InChI_3D	1S/C19H24O4/c1-5-13(2)11-9-7-6-8-10-12-14(3)17(20)16-18(21)15(4)23-19(16)22/h6-7,9,11-13,21H,4-5,8,10H2,1-3H3/b7-6+,11-9+,14-12+/t13-/m1/s1
AuxInfo	1/1/N:14,15,13,5,18,8,6,16,7,17,9,10,19,12,3,1,11,2,4,22,20,21,23/F:m/rA:46cCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;;s6;w6;w7;;s1;w10s11;s12;;;s8;s10s16;s14;s9s15s18;s2;d4;d11;s3s4;s5;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;.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;-1.2138,-3.1368,0;3.0476,-7.8101,0;.3054,-9.0268,0;1.1805,-4.2625,0;.775,-3.3484,0;2.1335,-8.2157,0;1.2194,-8.6212,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.0249,-1.3086,0;.5008,1.5426,0;2.3694,1.7484,0;2.6359,.9244,0;.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;1.9307,-7.7586,0;2.3363,-8.6727,0;1.4222,-9.0783,0;
Duplicates	ChEBI190401_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190401_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190401_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190401_s0_t0.sdf