CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183557_s0 (98367)

Formula C₁₈H₃₂O₅

MW 328.45

InChIKey RQXBHXSBLSHCPO-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.4867

PSA 97.99

MR 91.3092

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.66029

PM7_Total_Energy_ev -4120.87479

PM7_Electronic_Energy_ev -31181.98384

PM7_Dipole_Debye 4.61096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.819

PM7_LUMO_Energy_ev 0.878

PM7_COSMO_Area_square_ang 390.9

PM7_COSMO_Volue_cubic_ang 444.62

PM7_Electron_Affinity_ev -0.878

PM7_Ionization_Energy_ev 9.819

PM7_Energy_Gap_ev 10.697

PM7_Global_Hardness_ev 5.3485

PM7_Global_Softness_ev 0.18696830887164625

PM7_Chemical_Potential_ev -4.4705

PM7_Electronigativity_ev 4.4705

PM7_Back_Donation_Energy_ev -1.337125

PM7_Electrophilicity_ev 1.8683154389081051

OPENEYE_Name 8-[(1~{R},2~{S},3~{R},5~{R})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxypent-1-enyl]cyclopentyl]octanoic acid

SMILES C(=CC(CC)O)C1C(C(CC1O)O)CCCCCCCC(=O)O

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

InChI 1/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)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/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)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:9,12,17,16,15,14,13,11,10,2,1,4,18,6,5,8,7,3,23,22,21,19,20/E:(22,23)/F:9,12,17,16,15,14,13,11,10,2,1,4,18,6,5,8,7,3,23,22,21,20,19/rA:55cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s5;s4s5;s4s6;;s3;s6;s9;s10;s11;s13;s14;s15s16;s2s12;d3;s3;s7;s8;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;s20;s21;s22;s23;/rC:.9778,-.2094,0;1.2854,-1.1609,0;-.0945,-8.7029,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;3.4505,-.6019,0;-.1981,-7.7083,0;-.82,-1.7406,0;3.2411,-1.5797,0;-.3018,-6.7136,0;-.7164,-2.7352,0;-.4054,-5.719,0;-.6127,-3.7298,0;-.5091,-4.7244,0;2.2632,-1.3703,0;-.904,-9.2899,0;.8187,-9.1104,0;1.1882,2.4666,0;-2.9071,.2411,0;2.0538,-2.3482,0;1.313,.1617,0;.9503,-1.532,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;3.9394,-.7066,0;2.9615,-.4972,0;3.5552,-.113,0;-.6954,-7.7601,0;.2992,-7.6564,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;3.1364,-2.0687,0;3.73,-1.6844,0;-.7991,-6.7655,0;.1955,-6.6618,0;-.2191,-2.6834,0;-1.2137,-2.787,0;-.9027,-5.7709,0;.0919,-5.6672,0;-.1154,-3.678,0;-1.11,-3.7816,0;-1.0064,-4.7762,0;-.0118,-4.6726,0;2.3679,-.8814,0;.8705,-9.6077,0;1.6882,2.4661,0;-3.3114,.5353,0;1.5781,-2.5019,0;

Duplicates ChEBI183557_s0;ChEBI183575;ChEBI185219

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183557_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183557_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183557_s0.sdf

Formula	C₁₈H₃₂O₅
MW	328.45
InChIKey	RQXBHXSBLSHCPO-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.4867
PSA	97.99
MR	91.3092
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.66029
PM7_Total_Energy_ev	-4120.87479
PM7_Electronic_Energy_ev	-31181.98384
PM7_Dipole_Debye	4.61096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.819
PM7_LUMO_Energy_ev	0.878
PM7_COSMO_Area_square_ang	390.9
PM7_COSMO_Volue_cubic_ang	444.62
PM7_Electron_Affinity_ev	-0.878
PM7_Ionization_Energy_ev	9.819
PM7_Energy_Gap_ev	10.697
PM7_Global_Hardness_ev	5.3485
PM7_Global_Softness_ev	0.18696830887164625
PM7_Chemical_Potential_ev	-4.4705
PM7_Electronigativity_ev	4.4705
PM7_Back_Donation_Energy_ev	-1.337125
PM7_Electrophilicity_ev	1.8683154389081051
OPENEYE_Name	8-[(1~{R},2~{S},3~{R},5~{R})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxypent-1-enyl]cyclopentyl]octanoic acid
SMILES	C(=CC(CC)O)C1C(C(CC1O)O)CCCCCCCC(=O)O
Canonical_SMILES	CC[C@@H](/C=C/[C@@H]1[C@H](O)C[C@H]([C@@H]1CCCCCCCC(=O)O)O)O
InChI	1/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)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/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)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:9,12,17,16,15,14,13,11,10,2,1,4,18,6,5,8,7,3,23,22,21,19,20/E:(22,23)/F:9,12,17,16,15,14,13,11,10,2,1,4,18,6,5,8,7,3,23,22,21,20,19/rA:55cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s5;s4s5;s4s6;;s3;s6;s9;s10;s11;s13;s14;s15s16;s2s12;d3;s3;s7;s8;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;s20;s21;s22;s23;/rC:.9778,-.2094,0;1.2854,-1.1609,0;-.0945,-8.7029,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;3.4505,-.6019,0;-.1981,-7.7083,0;-.82,-1.7406,0;3.2411,-1.5797,0;-.3018,-6.7136,0;-.7164,-2.7352,0;-.4054,-5.719,0;-.6127,-3.7298,0;-.5091,-4.7244,0;2.2632,-1.3703,0;-.904,-9.2899,0;.8187,-9.1104,0;1.1882,2.4666,0;-2.9071,.2411,0;2.0538,-2.3482,0;1.313,.1617,0;.9503,-1.532,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;3.9394,-.7066,0;2.9615,-.4972,0;3.5552,-.113,0;-.6954,-7.7601,0;.2992,-7.6564,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;3.1364,-2.0687,0;3.73,-1.6844,0;-.7991,-6.7655,0;.1955,-6.6618,0;-.2191,-2.6834,0;-1.2137,-2.787,0;-.9027,-5.7709,0;.0919,-5.6672,0;-.1154,-3.678,0;-1.11,-3.7816,0;-1.0064,-4.7762,0;-.0118,-4.6726,0;2.3679,-.8814,0;.8705,-9.6077,0;1.6882,2.4661,0;-3.3114,.5353,0;1.5781,-2.5019,0;
Duplicates	ChEBI183557_s0;ChEBI183575;ChEBI185219
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183557_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183557_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183557_s0.sdf