CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185364 (99999)

Formula C₁₈H₃₂O₆

MW 344.45

InChIKey XSSRKBRTVPNAMX-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 -297.16652

PM7_Total_Energy_ev -4415.91098

PM7_Electronic_Energy_ev -33554.7236

PM7_Dipole_Debye 4.1877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.929

PM7_LUMO_Energy_ev 0.45

PM7_COSMO_Area_square_ang 402.26

PM7_COSMO_Volue_cubic_ang 458.72

PM7_Electron_Affinity_ev -0.45

PM7_Ionization_Energy_ev 9.929

PM7_Energy_Gap_ev 10.379

PM7_Global_Hardness_ev 5.1895

PM7_Global_Softness_ev 0.19269679159841988

PM7_Chemical_Potential_ev -4.7395

PM7_Electronigativity_ev 4.7395

PM7_Back_Donation_Energy_ev -1.297375

PM7_Electrophilicity_ev 2.16426055014934

OPENEYE_Name 8-[(2~{S},3~{S},5~{S})-5-[(~{E},1~{R},4~{R})-1,4-dihydroxyhex-2-enyl]-3-hydroxy-tetrahydrofuran-2-yl]octanoic acid

SMILES C(=CC(CC)O)C(C1CC(C(O1)CCCCCCCC(=O)O)O)O

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

InChI 1/C18H32O6/c1-2-13(19)10-11-14(20)17-12-15(21)16(24-17)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/c1-2-13(19)10-11-14(20)17-12-15(21)16(24-17)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+/m1/s1

AuxInfo 1/1/N:8,11,16,15,14,13,12,10,9,2,1,4,18,17,5,7,6,3,24,23,22,19,21,20/E:(22,23)/F:8,11,16,15,14,13,12,10,9,2,1,4,18,17,5,7,6,3,24,23,22,21,19,20/rA:56cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;;s3;s7;s8;s9;s10;s12;s13;s14s15;s1s6;s2s11;d3;s6s7;s3;s5;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:-2.8194,-.1652,0;-3.6281,.4231,0;5.6964,8.5249,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.3695,-.7955,0;5.1954,7.6594,0;2.1899,2.4664,0;-5.4557,-.3893,0;4.6945,6.7939,0;2.6908,3.3319,0;4.1936,5.9284,0;3.1918,4.1974,0;3.6927,5.0629,0;-1.9056,.241,0;-4.5419,.0169,0;6.6964,8.5238,0;.5008,1.5426,0;5.1973,9.3914,0;2.7127,-.3666,0;-2.3118,1.1548,0;-4.1357,-.8969,0;-2.872,-.6624,0;-3.5755,.9203,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-6.1664,-1.2524,0;-6.5725,-.3386,0;-6.8263,-.9986,0;5.6282,7.4089,0;4.7627,7.9098,0;1.7572,2.7169,0;2.6227,2.216,0;-5.6588,.0676,0;-5.2526,-.8462,0;5.1273,6.5434,0;4.2618,7.0443,0;2.2581,3.5824,0;3.1236,3.0814,0;4.6263,5.6779,0;3.7609,6.1788,0;2.759,4.4479,0;3.6245,3.9469,0;4.1254,4.8124,0;3.2599,5.3134,0;-1.7025,-.2159,0;-4.745,.4738,0;5.4477,9.8242,0;2.8664,-.8424,0;-2.0177,1.5591,0;-4.4298,-1.3013,0;

Duplicates ChEBI185364;ChEBI186952;ChEBI193379_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185364.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185364.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185364.sdf

Formula	C₁₈H₃₂O₆
MW	344.45
InChIKey	XSSRKBRTVPNAMX-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	-297.16652
PM7_Total_Energy_ev	-4415.91098
PM7_Electronic_Energy_ev	-33554.7236
PM7_Dipole_Debye	4.1877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.929
PM7_LUMO_Energy_ev	0.45
PM7_COSMO_Area_square_ang	402.26
PM7_COSMO_Volue_cubic_ang	458.72
PM7_Electron_Affinity_ev	-0.45
PM7_Ionization_Energy_ev	9.929
PM7_Energy_Gap_ev	10.379
PM7_Global_Hardness_ev	5.1895
PM7_Global_Softness_ev	0.19269679159841988
PM7_Chemical_Potential_ev	-4.7395
PM7_Electronigativity_ev	4.7395
PM7_Back_Donation_Energy_ev	-1.297375
PM7_Electrophilicity_ev	2.16426055014934
OPENEYE_Name	8-[(2~{S},3~{S},5~{S})-5-[(~{E},1~{R},4~{R})-1,4-dihydroxyhex-2-enyl]-3-hydroxy-tetrahydrofuran-2-yl]octanoic acid
SMILES	C(=CC(CC)O)C(C1CC(C(O1)CCCCCCCC(=O)O)O)O
Canonical_SMILES	CC[C@H](/C=C/[C@H]([C@@H]1C[C@@H]([C@@H](O1)CCCCCCCC(=O)O)O)O)O
InChI	1/C18H32O6/c1-2-13(19)10-11-14(20)17-12-15(21)16(24-17)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/c1-2-13(19)10-11-14(20)17-12-15(21)16(24-17)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+/m1/s1
AuxInfo	1/1/N:8,11,16,15,14,13,12,10,9,2,1,4,18,17,5,7,6,3,24,23,22,19,21,20/E:(22,23)/F:8,11,16,15,14,13,12,10,9,2,1,4,18,17,5,7,6,3,24,23,22,21,19,20/rA:56cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;;s3;s7;s8;s9;s10;s12;s13;s14s15;s1s6;s2s11;d3;s6s7;s3;s5;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:-2.8194,-.1652,0;-3.6281,.4231,0;5.6964,8.5249,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.3695,-.7955,0;5.1954,7.6594,0;2.1899,2.4664,0;-5.4557,-.3893,0;4.6945,6.7939,0;2.6908,3.3319,0;4.1936,5.9284,0;3.1918,4.1974,0;3.6927,5.0629,0;-1.9056,.241,0;-4.5419,.0169,0;6.6964,8.5238,0;.5008,1.5426,0;5.1973,9.3914,0;2.7127,-.3666,0;-2.3118,1.1548,0;-4.1357,-.8969,0;-2.872,-.6624,0;-3.5755,.9203,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-6.1664,-1.2524,0;-6.5725,-.3386,0;-6.8263,-.9986,0;5.6282,7.4089,0;4.7627,7.9098,0;1.7572,2.7169,0;2.6227,2.216,0;-5.6588,.0676,0;-5.2526,-.8462,0;5.1273,6.5434,0;4.2618,7.0443,0;2.2581,3.5824,0;3.1236,3.0814,0;4.6263,5.6779,0;3.7609,6.1788,0;2.759,4.4479,0;3.6245,3.9469,0;4.1254,4.8124,0;3.2599,5.3134,0;-1.7025,-.2159,0;-4.745,.4738,0;5.4477,9.8242,0;2.8664,-.8424,0;-2.0177,1.5591,0;-4.4298,-1.3013,0;
Duplicates	ChEBI185364;ChEBI186952;ChEBI193379_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185364.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185364.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185364.sdf