CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182442_s0_p7 (97554)

Formula C₁₈H₂₈O₆

MW 340.42

InChIKey QFZISQBFEIXWDM-OLBRGYBKNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.6042

PSA 115.06

MR 93.5592

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.50296

PM7_Total_Energy_ev -4364.59186

PM7_Electronic_Energy_ev -30992.04764

PM7_Dipole_Debye 6.27609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.452

PM7_LUMO_Energy_ev 5.056

PM7_COSMO_Area_square_ang 392.63

PM7_COSMO_Volue_cubic_ang 441.51

PM7_Electron_Affinity_ev -5.056

PM7_Ionization_Energy_ev 3.452

PM7_Energy_Gap_ev 8.508

PM7_Global_Hardness_ev 4.254

PM7_Global_Softness_ev 0.23507287259050305

PM7_Chemical_Potential_ev 0.802

PM7_Electronigativity_ev -0.802

PM7_Back_Donation_Energy_ev -1.0635

PM7_Electrophilicity_ev 0.07559990597085096

OPENEYE_Name (2~{E},4~{E},7~{S},12~{S},13~{R})-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyl-tetradeca-2,4-dienedioate

SMILES C(=C(C=C(C)CC(C)CCCCC(C(C(=O)[O-])CO)O)C)C(=O)[O-]

Canonical_SMILES OC[C@H]([C@H](CCCC[C@@H](C/C(=C/C(=C/C(=O)O)/C)/C)C)O)C(=O)O

InChI 1/C18H30O6/c1-12(8-13(2)9-14(3)10-17(21)22)6-4-5-7-16(20)15(11-19)18(23)24/h9-10,12,15-16,19-20H,4-8,11H2,1-3H3,(H,21,22)(H,23,24)/p-2/fC18H28O6/q-2

InChI_3D 1S/C18H30O6/c1-12(8-13(2)9-14(3)10-17(21)22)6-4-5-7-16(20)15(11-19)18(23)24/h9-10,12,15-16,19-20H,4-8,11H2,1-3H3,(H,21,22)(H,23,24)/b13-9+,14-10+/t12-,15+,16-/m0/s1

AuxInfo 1/1/N:9,8,7,11,12,13,14,10,2,1,15,17,4,3,16,18,5,6,23,24,19,21,20,22/E:(21,22)(23,24)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCOOO-O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1s2;w2;s1;;s3;s4;;s4;;s11;s11;s12;;s6s15;s9s10s13;s14s16;d5;d6;s5;s6;s15;s18;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s23;s24;/rC:;0,-1.7321,0;-.5,-.866,0;-.5,-2.5981,0;-.5,.866,0;6.5622,-.8301,0;-1.5,-.866,0;-1.5,-2.5981,0;1.366,-3.8301,0;0,-3.4641,0;2.5981,-1.9641,0;3.4641,-1.4641,0;1.7321,-2.4641,0;4.3301,-.9641,0;6.9282,.5359,0;6.0622,.0359,0;.866,-2.9641,0;5.1962,-.4641,0;-1.5,.866,0;7.5622,-.8301,0;0,1.7321,0;6.0622,-1.6962,0;7.7942,1.0359,0;4.6962,.4019,0;.5,0,0;.5,-1.7321,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;1.799,-3.5801,0;.933,-4.0801,0;1.616,-4.2631,0;-.433,-3.7141,0;.25,-3.8971,0;2.8481,-2.3971,0;2.3481,-1.5311,0;3.2141,-1.0311,0;3.7141,-1.8971,0;1.9821,-2.8971,0;1.4821,-2.0311,0;4.0801,-.5311,0;4.5801,-1.3971,0;7.1782,.1029,0;6.6782,.9689,0;5.8122,.4689,0;.616,-2.5311,0;5.4462,-.8971,0;8.2272,.7859,0;4.1962,.4019,0;

Duplicates ChEBI182442_s0_p7;ChEBI182819_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182442_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182442_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182442_s0_p7.sdf

Formula	C₁₈H₂₈O₆
MW	340.42
InChIKey	QFZISQBFEIXWDM-OLBRGYBKNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.6042
PSA	115.06
MR	93.5592
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.50296
PM7_Total_Energy_ev	-4364.59186
PM7_Electronic_Energy_ev	-30992.04764
PM7_Dipole_Debye	6.27609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.452
PM7_LUMO_Energy_ev	5.056
PM7_COSMO_Area_square_ang	392.63
PM7_COSMO_Volue_cubic_ang	441.51
PM7_Electron_Affinity_ev	-5.056
PM7_Ionization_Energy_ev	3.452
PM7_Energy_Gap_ev	8.508
PM7_Global_Hardness_ev	4.254
PM7_Global_Softness_ev	0.23507287259050305
PM7_Chemical_Potential_ev	0.802
PM7_Electronigativity_ev	-0.802
PM7_Back_Donation_Energy_ev	-1.0635
PM7_Electrophilicity_ev	0.07559990597085096
OPENEYE_Name	(2~{E},4~{E},7~{S},12~{S},13~{R})-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyl-tetradeca-2,4-dienedioate
SMILES	C(=C(C=C(C)CC(C)CCCCC(C(C(=O)[O-])CO)O)C)C(=O)[O-]
Canonical_SMILES	OC[C@H]([C@H](CCCC[C@@H](C/C(=C/C(=C/C(=O)O)/C)/C)C)O)C(=O)O
InChI	1/C18H30O6/c1-12(8-13(2)9-14(3)10-17(21)22)6-4-5-7-16(20)15(11-19)18(23)24/h9-10,12,15-16,19-20H,4-8,11H2,1-3H3,(H,21,22)(H,23,24)/p-2/fC18H28O6/q-2
InChI_3D	1S/C18H30O6/c1-12(8-13(2)9-14(3)10-17(21)22)6-4-5-7-16(20)15(11-19)18(23)24/h9-10,12,15-16,19-20H,4-8,11H2,1-3H3,(H,21,22)(H,23,24)/b13-9+,14-10+/t12-,15+,16-/m0/s1
AuxInfo	1/1/N:9,8,7,11,12,13,14,10,2,1,15,17,4,3,16,18,5,6,23,24,19,21,20,22/E:(21,22)(23,24)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCOOO-O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1s2;w2;s1;;s3;s4;;s4;;s11;s11;s12;;s6s15;s9s10s13;s14s16;d5;d6;s5;s6;s15;s18;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s23;s24;/rC:;0,-1.7321,0;-.5,-.866,0;-.5,-2.5981,0;-.5,.866,0;6.5622,-.8301,0;-1.5,-.866,0;-1.5,-2.5981,0;1.366,-3.8301,0;0,-3.4641,0;2.5981,-1.9641,0;3.4641,-1.4641,0;1.7321,-2.4641,0;4.3301,-.9641,0;6.9282,.5359,0;6.0622,.0359,0;.866,-2.9641,0;5.1962,-.4641,0;-1.5,.866,0;7.5622,-.8301,0;0,1.7321,0;6.0622,-1.6962,0;7.7942,1.0359,0;4.6962,.4019,0;.5,0,0;.5,-1.7321,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;1.799,-3.5801,0;.933,-4.0801,0;1.616,-4.2631,0;-.433,-3.7141,0;.25,-3.8971,0;2.8481,-2.3971,0;2.3481,-1.5311,0;3.2141,-1.0311,0;3.7141,-1.8971,0;1.9821,-2.8971,0;1.4821,-2.0311,0;4.0801,-.5311,0;4.5801,-1.3971,0;7.1782,.1029,0;6.6782,.9689,0;5.8122,.4689,0;.616,-2.5311,0;5.4462,-.8971,0;8.2272,.7859,0;4.1962,.4019,0;
Duplicates	ChEBI182442_s0_p7;ChEBI182819_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182442_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182442_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182442_s0_p7.sdf