CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194362 (107609)

Formula C₁₈H₂₇O₃

MW 291.41

InChIKey IWYBFCQYGWQGDW-XBUXLNSENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 9

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 3.84

logP 4.3375

PSA 49.83

MR 86.3208

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.65585

PM7_Total_Energy_ev -3462.06764

PM7_Electronic_Energy_ev -24890.37299

PM7_Dipole_Debye 34.99627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.372

PM7_LUMO_Energy_ev 2.342

PM7_COSMO_Area_square_ang 351.75

PM7_COSMO_Volue_cubic_ang 403.69

PM7_Electron_Affinity_ev -2.342

PM7_Ionization_Energy_ev 4.372

PM7_Energy_Gap_ev 6.714

PM7_Global_Hardness_ev 3.357

PM7_Global_Softness_ev 0.2978850163836759

PM7_Chemical_Potential_ev -1.015

PM7_Electronigativity_ev 1.015

PM7_Back_Donation_Energy_ev -0.83925

PM7_Electrophilicity_ev 0.15344429550193625

OPENEYE_Name (~{Z})-10-[(1~{R},2~{S},3~{S},5~{S})-3-[(~{E})-prop-1-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoate

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

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

InChI 1/C18H28O3/c1-2-10-14-13-16-18(21-16)15(14)11-8-6-4-3-5-7-9-12-17(19)20/h2,8,10-11,14-16,18H,3-7,9,12-13H2,1H3,(H,19,20)/p-1/fC18H27O3/q-1

InChI_3D 1S/C18H28O3/c1-2-10-14-13-16-18(21-16)15(14)11-8-6-4-3-5-7-9-12-17(19)20/h2,8,10-11,14-16,18H,3-7,9,12-13H2,1H3,(H,19,20)/b10-2+,11-8-/t14-,15+,16+,18-/m1/s1

AuxInfo 1/1/N:11,3,16,14,18,12,17,4,15,1,2,13,6,7,8,9,5,10,19,20,21/E:(19,20)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s6;s2s7;s6;s8s9;s3;s4;s5;s12;s13;s14;s15;s16s17;s5;d5;s9s10;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.7431,-.6692,0;1.2997,-2.4077,0;-1.6942,-.3602,0;.712,-3.2167,0;3.9661,-10.525,0;.5879,.809,0;;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;-2.4373,-1.0293,0;1.1188,-4.1302,0;3.5594,-9.6114,0;1.5255,-5.0438,0;3.1526,-8.6979,0;1.9323,-5.9573,0;2.7458,-7.7844,0;2.3391,-6.8708,0;4.9607,-10.6295,0;3.3784,-11.334,0;2.405,-.0001,0;-.6391,-1.1582,0;1.797,-2.4599,0;-1.7982,.1289,0;.2147,-3.1645,0;.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;3.1026,-9.8148,0;4.0161,-9.4081,0;1.9823,-4.8404,0;1.0688,-5.2472,0;2.6958,-8.9013,0;3.6094,-8.4945,0;2.3891,-5.7539,0;1.4755,-6.1607,0;2.2891,-7.9878,0;3.2026,-7.581,0;2.7958,-6.6675,0;1.8823,-7.0742,0;

Duplicates ChEBI194362

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194362.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194362.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194362.sdf

Formula	C₁₈H₂₇O₃
MW	291.41
InChIKey	IWYBFCQYGWQGDW-XBUXLNSENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	9
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	3.84
logP	4.3375
PSA	49.83
MR	86.3208
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.65585
PM7_Total_Energy_ev	-3462.06764
PM7_Electronic_Energy_ev	-24890.37299
PM7_Dipole_Debye	34.99627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.372
PM7_LUMO_Energy_ev	2.342
PM7_COSMO_Area_square_ang	351.75
PM7_COSMO_Volue_cubic_ang	403.69
PM7_Electron_Affinity_ev	-2.342
PM7_Ionization_Energy_ev	4.372
PM7_Energy_Gap_ev	6.714
PM7_Global_Hardness_ev	3.357
PM7_Global_Softness_ev	0.2978850163836759
PM7_Chemical_Potential_ev	-1.015
PM7_Electronigativity_ev	1.015
PM7_Back_Donation_Energy_ev	-0.83925
PM7_Electrophilicity_ev	0.15344429550193625
OPENEYE_Name	(~{Z})-10-[(1~{R},2~{S},3~{S},5~{S})-3-[(~{E})-prop-1-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoate
SMILES	C(=CC)C1CC2C(C1C=CCCCCCCCC(=O)[O-])O2
Canonical_SMILES	C/C=C/[C@@H]1C[C@H]2[C@@H]([C@H]1/C=CCCCCCCCC(=O)O)O2
InChI	1/C18H28O3/c1-2-10-14-13-16-18(21-16)15(14)11-8-6-4-3-5-7-9-12-17(19)20/h2,8,10-11,14-16,18H,3-7,9,12-13H2,1H3,(H,19,20)/p-1/fC18H27O3/q-1
InChI_3D	1S/C18H28O3/c1-2-10-14-13-16-18(21-16)15(14)11-8-6-4-3-5-7-9-12-17(19)20/h2,8,10-11,14-16,18H,3-7,9,12-13H2,1H3,(H,19,20)/b10-2+,11-8-/t14-,15+,16+,18-/m1/s1
AuxInfo	1/1/N:11,3,16,14,18,12,17,4,15,1,2,13,6,7,8,9,5,10,19,20,21/E:(19,20)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s6;s2s7;s6;s8s9;s3;s4;s5;s12;s13;s14;s15;s16s17;s5;d5;s9s10;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.7431,-.6692,0;1.2997,-2.4077,0;-1.6942,-.3602,0;.712,-3.2167,0;3.9661,-10.525,0;.5879,.809,0;;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;-2.4373,-1.0293,0;1.1188,-4.1302,0;3.5594,-9.6114,0;1.5255,-5.0438,0;3.1526,-8.6979,0;1.9323,-5.9573,0;2.7458,-7.7844,0;2.3391,-6.8708,0;4.9607,-10.6295,0;3.3784,-11.334,0;2.405,-.0001,0;-.6391,-1.1582,0;1.797,-2.4599,0;-1.7982,.1289,0;.2147,-3.1645,0;.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;3.1026,-9.8148,0;4.0161,-9.4081,0;1.9823,-4.8404,0;1.0688,-5.2472,0;2.6958,-8.9013,0;3.6094,-8.4945,0;2.3891,-5.7539,0;1.4755,-6.1607,0;2.2891,-7.9878,0;3.2026,-7.581,0;2.7958,-6.6675,0;1.8823,-7.0742,0;
Duplicates	ChEBI194362
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194362.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194362.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194362.sdf