CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194366 (107613)

Formula C₁₈H₂₉O₄

MW 309.42

InChIKey UMHMXTXOIVYKOO-APEPAYSFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.5323

PSA 70.06

MR 87.9566

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.95564

PM7_Total_Energy_ev -3784.91056

PM7_Electronic_Energy_ev -27924.5354

PM7_Dipole_Debye 37.34208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.334

PM7_LUMO_Energy_ev 2.228

PM7_COSMO_Area_square_ang 368.86

PM7_COSMO_Volue_cubic_ang 416.14

PM7_Electron_Affinity_ev -2.228

PM7_Ionization_Energy_ev 4.334

PM7_Energy_Gap_ev 6.562

PM7_Global_Hardness_ev 3.281

PM7_Global_Softness_ev 0.3047851264858275

PM7_Chemical_Potential_ev -1.053

PM7_Electronigativity_ev 1.053

PM7_Back_Donation_Energy_ev -0.82025

PM7_Electrophilicity_ev 0.16897424565681196

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

SMILES C(=CCCCCCCCC(=O)[O-])C1C(CC2C1O2)C(CC)O

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

InChI 1/C18H30O4/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h8,10,13-16,18-19H,2-7,9,11-12H2,1H3,(H,20,21)/p-1/fC18H29O4/q-1

InChI_3D 1S/C18H30O4/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h8,10,13-16,18-19H,2-7,9,11-12H2,1H3,(H,20,21)/b10-8-/t13-,14+,15-,16-,18+/m0/s1

AuxInfo 1/1/N:9,12,15,13,17,10,16,2,14,1,11,4,5,6,18,7,3,8,22,19,20,21/E:(20,21)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4s5;s4;s5s7;;s2;s3;s9;s10;s11;s13;s14;s15s16;s6s12;s3;d3;s7s8;s18;s1;s2;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/rC:1.2997,-2.4077,0;.712,-3.2167,0;3.9661,-10.525,0;.5879,.809,0;.5879,-.809,0;;1.5389,.5,0;1.5389,-.5,0;-2.7867,-2.5093,0;1.1188,-4.1302,0;3.5594,-9.6114,0;-2.0436,-1.8402,0;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;-1.3005,-1.171,0;4.9607,-10.6295,0;3.3784,-11.334,0;2.405,-.0001,0;-1.9696,-.4279,0;1.797,-2.4599,0;.2147,-3.1645,0;.1549,1.059,0;.7913,1.2658,0;.1549,-1.059,0;-.3716,.3346,0;1.7423,.9568,0;1.7422,-.9568,0;-3.1213,-2.1378,0;-2.4521,-2.8809,0;-3.1583,-2.8439,0;1.5755,-3.9269,0;.662,-4.3336,0;3.1026,-9.8148,0;4.0161,-9.4081,0;-1.709,-2.2117,0;-2.3782,-1.4686,0;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;-.9659,-1.5426,0;-1.8151,.0476,0;

Duplicates ChEBI194366

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194366.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194366.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194366.sdf

Formula	C₁₈H₂₉O₄
MW	309.42
InChIKey	UMHMXTXOIVYKOO-APEPAYSFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.5323
PSA	70.06
MR	87.9566
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.95564
PM7_Total_Energy_ev	-3784.91056
PM7_Electronic_Energy_ev	-27924.5354
PM7_Dipole_Debye	37.34208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.334
PM7_LUMO_Energy_ev	2.228
PM7_COSMO_Area_square_ang	368.86
PM7_COSMO_Volue_cubic_ang	416.14
PM7_Electron_Affinity_ev	-2.228
PM7_Ionization_Energy_ev	4.334
PM7_Energy_Gap_ev	6.562
PM7_Global_Hardness_ev	3.281
PM7_Global_Softness_ev	0.3047851264858275
PM7_Chemical_Potential_ev	-1.053
PM7_Electronigativity_ev	1.053
PM7_Back_Donation_Energy_ev	-0.82025
PM7_Electrophilicity_ev	0.16897424565681196
OPENEYE_Name	(~{Z})-10-[(1~{R},2~{S},3~{R},5~{S})-3-[(1~{S})-1-hydroxypropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoate
SMILES	C(=CCCCCCCCC(=O)[O-])C1C(CC2C1O2)C(CC)O
Canonical_SMILES	CC[C@@H]([C@@H]1C[C@H]2[C@@H]([C@H]1/C=CCCCCCCCC(=O)O)O2)O
InChI	1/C18H30O4/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h8,10,13-16,18-19H,2-7,9,11-12H2,1H3,(H,20,21)/p-1/fC18H29O4/q-1
InChI_3D	1S/C18H30O4/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h8,10,13-16,18-19H,2-7,9,11-12H2,1H3,(H,20,21)/b10-8-/t13-,14+,15-,16-,18+/m0/s1
AuxInfo	1/1/N:9,12,15,13,17,10,16,2,14,1,11,4,5,6,18,7,3,8,22,19,20,21/E:(20,21)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4s5;s4;s5s7;;s2;s3;s9;s10;s11;s13;s14;s15s16;s6s12;s3;d3;s7s8;s18;s1;s2;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/rC:1.2997,-2.4077,0;.712,-3.2167,0;3.9661,-10.525,0;.5879,.809,0;.5879,-.809,0;;1.5389,.5,0;1.5389,-.5,0;-2.7867,-2.5093,0;1.1188,-4.1302,0;3.5594,-9.6114,0;-2.0436,-1.8402,0;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;-1.3005,-1.171,0;4.9607,-10.6295,0;3.3784,-11.334,0;2.405,-.0001,0;-1.9696,-.4279,0;1.797,-2.4599,0;.2147,-3.1645,0;.1549,1.059,0;.7913,1.2658,0;.1549,-1.059,0;-.3716,.3346,0;1.7423,.9568,0;1.7422,-.9568,0;-3.1213,-2.1378,0;-2.4521,-2.8809,0;-3.1583,-2.8439,0;1.5755,-3.9269,0;.662,-4.3336,0;3.1026,-9.8148,0;4.0161,-9.4081,0;-1.709,-2.2117,0;-2.3782,-1.4686,0;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;-.9659,-1.5426,0;-1.8151,.0476,0;
Duplicates	ChEBI194366
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194366.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194366.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194366.sdf