CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194363 (107610)

Formula C₂₀H₂₇O₃

MW 315.43

InChIKey UUFIBTWFNNGHMY-FXIXSYLWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 11

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.6697

PSA 49.83

MR 94.9868

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.95787

PM7_Total_Energy_ev -3706.49194

PM7_Electronic_Energy_ev -30147.43258

PM7_Dipole_Debye 12.02609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.644

PM7_LUMO_Energy_ev 3.441

PM7_COSMO_Area_square_ang 344.51

PM7_COSMO_Volue_cubic_ang 434.78

PM7_Electron_Affinity_ev -3.441

PM7_Ionization_Energy_ev 4.644

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -0.6015

PM7_Electronigativity_ev 0.6015

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 0.04474981447124304

OPENEYE_Name (5~{Z},8~{Z},11~{Z})-12-[(1~{R},2~{S},3~{S},5~{S})-3-[(~{E})-prop-1-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoate

SMILES C(=CC)C1CC2C(C1C=CCC=CCC=CCCCC(=O)[O-])O2

Canonical_SMILES C/C=C/[C@@H]1C[C@H]2[C@@H]([C@H]1/C=CC/C=CC/C=CCCCC(=O)O)O2

InChI 1/C20H28O3/c1-2-12-16-15-18-20(23-18)17(16)13-10-8-6-4-3-5-7-9-11-14-19(21)22/h2,4-7,10,12-13,16-18,20H,3,8-9,11,14-15H2,1H3,(H,21,22)/p-1/fC20H27O3/q-1

InChI_3D 1S/C20H28O3/c1-2-12-16-15-18-20(23-18)17(16)13-10-8-6-4-3-5-7-9-11-14-19(21)22/h2,4-7,10,12-13,16-18,20H,3,8-9,11,14-15H2,1H3,(H,21,22)/b6-4-,7-5-,12-2+,13-10-/t16-,17+,18+,20-/m1/s1

AuxInfo 1/1/N:15,3,17,6,7,5,8,16,18,4,20,1,2,19,10,11,12,13,9,14,21,22,23/E:(21,22)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;w7;;;s1s10;s2s11;s10;s12s13;s3;s4s5;s6s7;s8;s9;s18s19;s9;d9;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.7431,-.6692,0;1.2997,-2.4077,0;-1.6942,-.3602,0;.712,-3.2167,0;1.5255,-5.0438,0;.9378,-5.8528,0;1.7513,-7.6799,0;1.1636,-8.4889,0;2.7906,-12.143,0;.5879,.809,0;;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;-2.4373,-1.0293,0;1.1188,-4.1302,0;1.3445,-6.7663,0;1.5703,-9.4025,0;2.3839,-11.2295,0;1.9771,-10.316,0;3.7852,-12.2475,0;2.2029,-12.9521,0;2.405,-.0001,0;-.6391,-1.1582,0;1.797,-2.4599,0;-1.7982,.1289,0;.2147,-3.1645,0;2.0228,-5.096,0;.4405,-5.8006,0;2.2486,-7.7321,0;.6663,-8.4367,0;.1549,1.059,0;.7913,1.2658,0;-.3716,.3346,0;.1549,-1.059,0;1.7423,.9568,0;1.7422,-.9568,0;-2.1027,-1.4009,0;-2.7719,-.6578,0;-2.8089,-1.3639,0;1.5755,-3.9269,0;.662,-4.3336,0;1.8013,-6.563,0;.8878,-6.9697,0;2.0271,-9.1991,0;1.1136,-9.6058,0;1.9271,-11.4329,0;2.8406,-11.0261,0;2.4339,-10.1126,0;1.5203,-10.5194,0;

Duplicates ChEBI194363

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194363.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194363.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194363.sdf

Formula	C₂₀H₂₇O₃
MW	315.43
InChIKey	UUFIBTWFNNGHMY-FXIXSYLWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	11
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.6697
PSA	49.83
MR	94.9868
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.95787
PM7_Total_Energy_ev	-3706.49194
PM7_Electronic_Energy_ev	-30147.43258
PM7_Dipole_Debye	12.02609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.644
PM7_LUMO_Energy_ev	3.441
PM7_COSMO_Area_square_ang	344.51
PM7_COSMO_Volue_cubic_ang	434.78
PM7_Electron_Affinity_ev	-3.441
PM7_Ionization_Energy_ev	4.644
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-0.6015
PM7_Electronigativity_ev	0.6015
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	0.04474981447124304
OPENEYE_Name	(5~{Z},8~{Z},11~{Z})-12-[(1~{R},2~{S},3~{S},5~{S})-3-[(~{E})-prop-1-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoate
SMILES	C(=CC)C1CC2C(C1C=CCC=CCC=CCCCC(=O)[O-])O2
Canonical_SMILES	C/C=C/[C@@H]1C[C@H]2[C@@H]([C@H]1/C=CC/C=CC/C=CCCCC(=O)O)O2
InChI	1/C20H28O3/c1-2-12-16-15-18-20(23-18)17(16)13-10-8-6-4-3-5-7-9-11-14-19(21)22/h2,4-7,10,12-13,16-18,20H,3,8-9,11,14-15H2,1H3,(H,21,22)/p-1/fC20H27O3/q-1
InChI_3D	1S/C20H28O3/c1-2-12-16-15-18-20(23-18)17(16)13-10-8-6-4-3-5-7-9-11-14-19(21)22/h2,4-7,10,12-13,16-18,20H,3,8-9,11,14-15H2,1H3,(H,21,22)/b6-4-,7-5-,12-2+,13-10-/t16-,17+,18+,20-/m1/s1
AuxInfo	1/1/N:15,3,17,6,7,5,8,16,18,4,20,1,2,19,10,11,12,13,9,14,21,22,23/E:(21,22)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;w7;;;s1s10;s2s11;s10;s12s13;s3;s4s5;s6s7;s8;s9;s18s19;s9;d9;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.7431,-.6692,0;1.2997,-2.4077,0;-1.6942,-.3602,0;.712,-3.2167,0;1.5255,-5.0438,0;.9378,-5.8528,0;1.7513,-7.6799,0;1.1636,-8.4889,0;2.7906,-12.143,0;.5879,.809,0;;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;-2.4373,-1.0293,0;1.1188,-4.1302,0;1.3445,-6.7663,0;1.5703,-9.4025,0;2.3839,-11.2295,0;1.9771,-10.316,0;3.7852,-12.2475,0;2.2029,-12.9521,0;2.405,-.0001,0;-.6391,-1.1582,0;1.797,-2.4599,0;-1.7982,.1289,0;.2147,-3.1645,0;2.0228,-5.096,0;.4405,-5.8006,0;2.2486,-7.7321,0;.6663,-8.4367,0;.1549,1.059,0;.7913,1.2658,0;-.3716,.3346,0;.1549,-1.059,0;1.7423,.9568,0;1.7422,-.9568,0;-2.1027,-1.4009,0;-2.7719,-.6578,0;-2.8089,-1.3639,0;1.5755,-3.9269,0;.662,-4.3336,0;1.8013,-6.563,0;.8878,-6.9697,0;2.0271,-9.1991,0;1.1136,-9.6058,0;1.9271,-11.4329,0;2.8406,-11.0261,0;2.4339,-10.1126,0;1.5203,-10.5194,0;
Duplicates	ChEBI194363
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194363.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194363.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194363.sdf