CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185859_s0 (100445)

Formula C₁₈H₂₆O₄

MW 306.4

InChIKey RDWZBWVDSHTXLT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 1.8646

PSA 69.92

MR 84.6274

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.87072

PM7_Total_Energy_ev -3743.86089

PM7_Electronic_Energy_ev -27750.69478

PM7_Dipole_Debye 1.66545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.569

PM7_LUMO_Energy_ev 0.209

PM7_COSMO_Area_square_ang 349.24

PM7_COSMO_Volue_cubic_ang 391.04

PM7_Electron_Affinity_ev -0.209

PM7_Ionization_Energy_ev 9.569

PM7_Energy_Gap_ev 9.778

PM7_Global_Hardness_ev 4.889

PM7_Global_Softness_ev 0.2045408058907752

PM7_Chemical_Potential_ev -4.68

PM7_Electronigativity_ev 4.68

PM7_Back_Donation_Energy_ev -1.22225

PM7_Electrophilicity_ev 2.2399672734710574

OPENEYE_Name (2~{R},3~{a}~{R},4~{R},5~{R},6~{a}~{S})-4-[(3~{R})-3-hydroxy-5-phenyl-pentyl]-3,3~{a},4,5,6,6~{a}-hexahydro-2~{H}-cyclopenta[b]furan-2,5-diol

SMILES c1ccc(cc1)CCC(CCC2C3CC(OC3CC2O)O)O

Canonical_SMILES O[C@@H](CCc1ccccc1)CC[C@H]1[C@H](O)C[C@H]2[C@@H]1C[C@@H](O2)O

InChI 1/C18H26O4/c19-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-17(15)11-16(14)20/h1-5,13-21H,6-11H2

InChI_3D 1S/C18H26O4/c19-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-17(15)11-16(14)20/h1-5,13-21H,6-11H2/t13-,14+,15+,16+,17-,18+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,14,16,17,15,7,8,6,18,10,9,12,11,13,22,20,21,19/E:(2,3)(4,5)/rA:48cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s8s9;s8s10;s7;s6;s10;s14;s15;s16s17;s11s13;s12;s13;s18;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s22;/rC:4.111,-8.8309,0;3.1166,-8.7248,0;4.7048,-8.0263,0;2.7119,-7.8046,0;4.3001,-7.1062,0;3.3016,-6.9907,0;2.4863,-.821,0;.5915,.8064,0;1.5367,-.5071,0;.5842,-.8118,0;1.5413,.493,0;;3.0782,-.0149,0;2.899,-6.0753,0;1.2887,-2.4137,0;2.4965,-5.1599,0;1.6913,-3.3291,0;2.0939,-4.2445,0;2.4944,.797,0;-1.3058,-1.1651,0;3.8247,.6505,0;1.1785,-4.6471,0;4.3122,-9.2886,0;2.8214,-9.1284,0;5.2017,-8.0815,0;2.2147,-7.7516,0;4.597,-6.7039,0;2.918,-1.0732,0;2.2806,-1.2767,0;.1596,1.0584,0;.7969,1.2622,0;1.1335,-.2114,0;.1501,-1.0598,0;1.5438,.993,0;-.37,.3362,0;3.4481,-.3513,0;2.4413,-6.2766,0;3.3567,-5.874,0;1.7464,-2.2124,0;.831,-2.615,0;2.0388,-5.3612,0;2.9541,-4.9586,0;2.149,-3.1278,0;1.2336,-3.5304,0;2.5516,-4.0432,0;-1.7806,-1.0084,0;3.7231,1.1401,0;1.124,-5.1441,0;

Duplicates ChEBI185859_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185859_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185859_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185859_s0.sdf

Formula	C₁₈H₂₆O₄
MW	306.4
InChIKey	RDWZBWVDSHTXLT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	1.8646
PSA	69.92
MR	84.6274
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.87072
PM7_Total_Energy_ev	-3743.86089
PM7_Electronic_Energy_ev	-27750.69478
PM7_Dipole_Debye	1.66545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.569
PM7_LUMO_Energy_ev	0.209
PM7_COSMO_Area_square_ang	349.24
PM7_COSMO_Volue_cubic_ang	391.04
PM7_Electron_Affinity_ev	-0.209
PM7_Ionization_Energy_ev	9.569
PM7_Energy_Gap_ev	9.778
PM7_Global_Hardness_ev	4.889
PM7_Global_Softness_ev	0.2045408058907752
PM7_Chemical_Potential_ev	-4.68
PM7_Electronigativity_ev	4.68
PM7_Back_Donation_Energy_ev	-1.22225
PM7_Electrophilicity_ev	2.2399672734710574
OPENEYE_Name	(2~{R},3~{a}~{R},4~{R},5~{R},6~{a}~{S})-4-[(3~{R})-3-hydroxy-5-phenyl-pentyl]-3,3~{a},4,5,6,6~{a}-hexahydro-2~{H}-cyclopenta[b]furan-2,5-diol
SMILES	c1ccc(cc1)CCC(CCC2C3CC(OC3CC2O)O)O
Canonical_SMILES	O[C@@H](CCc1ccccc1)CC[C@H]1[C@H](O)C[C@H]2[C@@H]1C[C@@H](O2)O
InChI	1/C18H26O4/c19-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-17(15)11-16(14)20/h1-5,13-21H,6-11H2
InChI_3D	1S/C18H26O4/c19-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-17(15)11-16(14)20/h1-5,13-21H,6-11H2/t13-,14+,15+,16+,17-,18+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,14,16,17,15,7,8,6,18,10,9,12,11,13,22,20,21,19/E:(2,3)(4,5)/rA:48cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s8s9;s8s10;s7;s6;s10;s14;s15;s16s17;s11s13;s12;s13;s18;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s22;/rC:4.111,-8.8309,0;3.1166,-8.7248,0;4.7048,-8.0263,0;2.7119,-7.8046,0;4.3001,-7.1062,0;3.3016,-6.9907,0;2.4863,-.821,0;.5915,.8064,0;1.5367,-.5071,0;.5842,-.8118,0;1.5413,.493,0;;3.0782,-.0149,0;2.899,-6.0753,0;1.2887,-2.4137,0;2.4965,-5.1599,0;1.6913,-3.3291,0;2.0939,-4.2445,0;2.4944,.797,0;-1.3058,-1.1651,0;3.8247,.6505,0;1.1785,-4.6471,0;4.3122,-9.2886,0;2.8214,-9.1284,0;5.2017,-8.0815,0;2.2147,-7.7516,0;4.597,-6.7039,0;2.918,-1.0732,0;2.2806,-1.2767,0;.1596,1.0584,0;.7969,1.2622,0;1.1335,-.2114,0;.1501,-1.0598,0;1.5438,.993,0;-.37,.3362,0;3.4481,-.3513,0;2.4413,-6.2766,0;3.3567,-5.874,0;1.7464,-2.2124,0;.831,-2.615,0;2.0388,-5.3612,0;2.9541,-4.9586,0;2.149,-3.1278,0;1.2336,-3.5304,0;2.5516,-4.0432,0;-1.7806,-1.0084,0;3.7231,1.1401,0;1.124,-5.1441,0;
Duplicates	ChEBI185859_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185859_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185859_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185859_s0.sdf