CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183578_s0 (98382)

Formula C₁₈H₃₂O₆

MW 344.45

InChIKey BHWUKOCNOLCGLB-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.0081

PSA 107.22

MR 92.3942

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.51763

PM7_Total_Energy_ev -4415.89169

PM7_Electronic_Energy_ev -32364.63095

PM7_Dipole_Debye 3.81479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.976

PM7_LUMO_Energy_ev 0.453

PM7_COSMO_Area_square_ang 417.5

PM7_COSMO_Volue_cubic_ang 453.73

PM7_Electron_Affinity_ev -0.453

PM7_Ionization_Energy_ev 9.976

PM7_Energy_Gap_ev 10.429

PM7_Global_Hardness_ev 5.2145

PM7_Global_Softness_ev 0.19177294083804775

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -1.303625

PM7_Electrophilicity_ev 2.1739267667082176

OPENEYE_Name (~{E},9~{S})-9-hydroxy-11-[(2~{R},3~{S},5~{S})-3-hydroxy-5-[(1~{S})-1-hydroxypropyl]tetrahydrofuran-2-yl]undec-10-enoic acid

SMILES C(=CC(CCCCCCCC(=O)O)O)C1C(CC(O1)C(CC)O)O

Canonical_SMILES CC[C@@H]([C@@H]1C[C@@H]([C@H](O1)/C=C/[C@H](CCCCCCCC(=O)O)O)O)O

InChI 1/C18H32O6/c1-2-14(20)17-12-15(21)16(24-17)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C18H32O6/c1-2-14(20)17-12-15(21)16(24-17)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15-,16+,17-/m0/s1

AuxInfo 1/1/N:8,10,13,14,12,15,11,16,9,2,1,4,17,18,6,5,7,3,23,24,22,19,21,20/E:(22,23)/F:8,10,13,14,12,15,11,16,9,2,1,4,17,18,6,5,7,3,23,24,22,21,19,20/rA:56cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4s5;s4;;s3;s8;s9;s11;s12;s13;s14;s15;s2s16;s7s10;d3;s5s7;s3;s6;s17;s18;s1;s2;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s22;s23;s24;/rC:1.8142,1.8173,0;2.8142,1.8162,0;7.3225,9.6057,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;-3.7332,-.5714,0;6.8216,8.7402,0;-2.8194,-.1652,0;6.3207,7.8747,0;5.8197,7.0092,0;5.3188,6.1437,0;4.8179,5.2782,0;4.317,4.4127,0;3.8161,3.5472,0;3.3151,2.6817,0;-1.9056,.241,0;6.8234,10.4722,0;.5008,1.5426,0;8.3225,9.6046,0;2.7127,-.3666,0;4.1806,2.1808,0;-2.3118,1.1548,0;1.5647,2.2506,0;3.0638,1.3829,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.5571,1.3845,0;-3.9363,-.1145,0;-4.1901,-.7745,0;-3.5301,-1.0283,0;6.3888,8.9906,0;7.2543,8.4897,0;-2.6163,-.6221,0;-3.0225,.2917,0;5.8879,8.1251,0;6.7534,7.6242,0;5.387,7.2596,0;6.2525,6.7587,0;4.8861,6.3942,0;5.7516,5.8932,0;4.3852,5.5287,0;5.2507,5.0277,0;3.8842,4.6632,0;4.7497,4.1622,0;3.3833,3.7977,0;4.2488,3.2968,0;2.8824,2.9322,0;-1.7025,-.2159,0;8.573,10.0373,0;2.8664,-.8424,0;4.1801,1.6808,0;-2.0177,1.5591,0;

Duplicates ChEBI183578_s0;ChEBI184745;ChEBI184765;ChEBI184803

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183578_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183578_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183578_s0.sdf

Formula	C₁₈H₃₂O₆
MW	344.45
InChIKey	BHWUKOCNOLCGLB-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.0081
PSA	107.22
MR	92.3942
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.51763
PM7_Total_Energy_ev	-4415.89169
PM7_Electronic_Energy_ev	-32364.63095
PM7_Dipole_Debye	3.81479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.976
PM7_LUMO_Energy_ev	0.453
PM7_COSMO_Area_square_ang	417.5
PM7_COSMO_Volue_cubic_ang	453.73
PM7_Electron_Affinity_ev	-0.453
PM7_Ionization_Energy_ev	9.976
PM7_Energy_Gap_ev	10.429
PM7_Global_Hardness_ev	5.2145
PM7_Global_Softness_ev	0.19177294083804775
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-1.303625
PM7_Electrophilicity_ev	2.1739267667082176
OPENEYE_Name	(~{E},9~{S})-9-hydroxy-11-[(2~{R},3~{S},5~{S})-3-hydroxy-5-[(1~{S})-1-hydroxypropyl]tetrahydrofuran-2-yl]undec-10-enoic acid
SMILES	C(=CC(CCCCCCCC(=O)O)O)C1C(CC(O1)C(CC)O)O
Canonical_SMILES	CC[C@@H]([C@@H]1C[C@@H]([C@H](O1)/C=C/[C@H](CCCCCCCC(=O)O)O)O)O
InChI	1/C18H32O6/c1-2-14(20)17-12-15(21)16(24-17)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C18H32O6/c1-2-14(20)17-12-15(21)16(24-17)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15-,16+,17-/m0/s1
AuxInfo	1/1/N:8,10,13,14,12,15,11,16,9,2,1,4,17,18,6,5,7,3,23,24,22,19,21,20/E:(22,23)/F:8,10,13,14,12,15,11,16,9,2,1,4,17,18,6,5,7,3,23,24,22,21,19,20/rA:56cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4s5;s4;;s3;s8;s9;s11;s12;s13;s14;s15;s2s16;s7s10;d3;s5s7;s3;s6;s17;s18;s1;s2;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s22;s23;s24;/rC:1.8142,1.8173,0;2.8142,1.8162,0;7.3225,9.6057,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;-3.7332,-.5714,0;6.8216,8.7402,0;-2.8194,-.1652,0;6.3207,7.8747,0;5.8197,7.0092,0;5.3188,6.1437,0;4.8179,5.2782,0;4.317,4.4127,0;3.8161,3.5472,0;3.3151,2.6817,0;-1.9056,.241,0;6.8234,10.4722,0;.5008,1.5426,0;8.3225,9.6046,0;2.7127,-.3666,0;4.1806,2.1808,0;-2.3118,1.1548,0;1.5647,2.2506,0;3.0638,1.3829,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.5571,1.3845,0;-3.9363,-.1145,0;-4.1901,-.7745,0;-3.5301,-1.0283,0;6.3888,8.9906,0;7.2543,8.4897,0;-2.6163,-.6221,0;-3.0225,.2917,0;5.8879,8.1251,0;6.7534,7.6242,0;5.387,7.2596,0;6.2525,6.7587,0;4.8861,6.3942,0;5.7516,5.8932,0;4.3852,5.5287,0;5.2507,5.0277,0;3.8842,4.6632,0;4.7497,4.1622,0;3.3833,3.7977,0;4.2488,3.2968,0;2.8824,2.9322,0;-1.7025,-.2159,0;8.573,10.0373,0;2.8664,-.8424,0;4.1801,1.6808,0;-2.0177,1.5591,0;
Duplicates	ChEBI183578_s0;ChEBI184745;ChEBI184765;ChEBI184803
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183578_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183578_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183578_s0.sdf