CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184979_s0 (99665)

Formula C₂₀H₃₀O₆

MW 366.45

InChIKey RAQOIYLDXSAKSS-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.2469

PSA 104.06

MR 100.136

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.56097

PM7_Total_Energy_ev -4633.80003

PM7_Electronic_Energy_ev -38756.12439

PM7_Dipole_Debye 4.826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.884

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 385.79

PM7_COSMO_Volue_cubic_ang 482.46

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 9.884

PM7_Energy_Gap_ev 9.101

PM7_Global_Hardness_ev 4.5505

PM7_Global_Softness_ev 0.21975607076145479

PM7_Chemical_Potential_ev -5.3335

PM7_Electronigativity_ev 5.3335

PM7_Back_Donation_Energy_ev -1.137625

PM7_Electrophilicity_ev 3.1256150148335347

OPENEYE_Name (~{Z})-7-[(5~{R})-5-hydroxy-4-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-methyl-2-oxo-3-furyl]hept-5-enoic acid

SMILES C1(=C(C(OC1=O)(C)O)C=CC(CCCCC)O)CC=CCCCC(=O)O

Canonical_SMILES CCCCC[C@@H](/C=C/C1=C(C/C=CCCCC(=O)O)C(=O)O[C@@]1(C)O)O

InChI 1/C20H30O6/c1-3-4-7-10-15(21)13-14-17-16(19(24)26-20(17,2)25)11-8-5-6-9-12-18(22)23/h5,8,13-15,21,25H,3-4,6-7,9-12H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H30O6/c1-3-4-7-10-15(21)13-14-17-16(19(24)26-20(17,2)25)11-8-5-6-9-12-18(22)23/h5,8,13-15,21,25H,3-4,6-7,9-12H2,1-2H3,(H,22,23)/b8-5-,14-13+/t15-,20+/m0/s1

AuxInfo 1/1/N:11,10,15,17,7,13,18,6,16,19,12,14,5,4,20,1,2,8,3,9,26,22,24,21,25,23/E:(22,23)/F:11,10,15,17,7,13,18,6,16,19,12,14,5,4,20,1,2,8,3,9,26,24,22,21,25,23/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;;s2;s9;;s1s6;s7;s8;s11;s13s14;s15;s17;s18;s5s19;d3;d8;s3s9;s8;s9;s20;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s25;s26;/rC:;1.0015,0,0;-.3065,.9518,0;2.0284,-1.417,0;1.6206,-2.3301,0;-1.1777,-1.6165,0;-2.1721,-1.5107,0;-4.5275,-4.7436,0;1.3133,.9518,0;2.2261,.5435,0;5.1414,-7.1884,0;-.5888,-.8082,0;-2.7609,-2.3189,0;-3.9386,-3.9354,0;4.5546,-6.3787,0;-3.3498,-3.1271,0;3.9678,-5.569,0;3.381,-4.7593,0;2.7942,-3.9495,0;2.2074,-3.1398,0;-1.2577,1.2604,0;-5.5218,-4.6378,0;.5008,1.5426,0;-4.1219,-5.6577,0;1.8142,1.8173,0;3.0171,-2.553,0;2.5257,-1.3654,0;1.1233,-2.3817,0;-.9749,-2.0735,0;-2.3748,-1.0536,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;5.5463,-6.895,0;4.7366,-7.4818,0;5.4348,-7.5933,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.3568,-2.6133,0;-3.165,-2.0245,0;-4.3427,-3.641,0;-3.5345,-4.2298,0;4.1498,-6.6721,0;4.9595,-6.0853,0;-2.9456,-3.4216,0;-3.7539,-2.8327,0;3.5629,-5.8624,0;4.3727,-5.2756,0;2.9761,-5.0527,0;3.7859,-4.4658,0;2.3893,-4.2429,0;3.1991,-3.6561,0;1.8025,-3.4332,0;-4.4163,-6.0618,0;1.5647,2.2506,0;3.4736,-2.7569,0;

Duplicates ChEBI184979_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184979_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184979_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184979_s0.sdf

Formula	C₂₀H₃₀O₆
MW	366.45
InChIKey	RAQOIYLDXSAKSS-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.2469
PSA	104.06
MR	100.136
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.56097
PM7_Total_Energy_ev	-4633.80003
PM7_Electronic_Energy_ev	-38756.12439
PM7_Dipole_Debye	4.826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.884
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	385.79
PM7_COSMO_Volue_cubic_ang	482.46
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	9.884
PM7_Energy_Gap_ev	9.101
PM7_Global_Hardness_ev	4.5505
PM7_Global_Softness_ev	0.21975607076145479
PM7_Chemical_Potential_ev	-5.3335
PM7_Electronigativity_ev	5.3335
PM7_Back_Donation_Energy_ev	-1.137625
PM7_Electrophilicity_ev	3.1256150148335347
OPENEYE_Name	(~{Z})-7-[(5~{R})-5-hydroxy-4-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-methyl-2-oxo-3-furyl]hept-5-enoic acid
SMILES	C1(=C(C(OC1=O)(C)O)C=CC(CCCCC)O)CC=CCCCC(=O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/C1=C(C/C=CCCCC(=O)O)C(=O)O[C@@]1(C)O)O
InChI	1/C20H30O6/c1-3-4-7-10-15(21)13-14-17-16(19(24)26-20(17,2)25)11-8-5-6-9-12-18(22)23/h5,8,13-15,21,25H,3-4,6-7,9-12H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H30O6/c1-3-4-7-10-15(21)13-14-17-16(19(24)26-20(17,2)25)11-8-5-6-9-12-18(22)23/h5,8,13-15,21,25H,3-4,6-7,9-12H2,1-2H3,(H,22,23)/b8-5-,14-13+/t15-,20+/m0/s1
AuxInfo	1/1/N:11,10,15,17,7,13,18,6,16,19,12,14,5,4,20,1,2,8,3,9,26,22,24,21,25,23/E:(22,23)/F:11,10,15,17,7,13,18,6,16,19,12,14,5,4,20,1,2,8,3,9,26,24,22,21,25,23/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;;s2;s9;;s1s6;s7;s8;s11;s13s14;s15;s17;s18;s5s19;d3;d8;s3s9;s8;s9;s20;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s25;s26;/rC:;1.0015,0,0;-.3065,.9518,0;2.0284,-1.417,0;1.6206,-2.3301,0;-1.1777,-1.6165,0;-2.1721,-1.5107,0;-4.5275,-4.7436,0;1.3133,.9518,0;2.2261,.5435,0;5.1414,-7.1884,0;-.5888,-.8082,0;-2.7609,-2.3189,0;-3.9386,-3.9354,0;4.5546,-6.3787,0;-3.3498,-3.1271,0;3.9678,-5.569,0;3.381,-4.7593,0;2.7942,-3.9495,0;2.2074,-3.1398,0;-1.2577,1.2604,0;-5.5218,-4.6378,0;.5008,1.5426,0;-4.1219,-5.6577,0;1.8142,1.8173,0;3.0171,-2.553,0;2.5257,-1.3654,0;1.1233,-2.3817,0;-.9749,-2.0735,0;-2.3748,-1.0536,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;5.5463,-6.895,0;4.7366,-7.4818,0;5.4348,-7.5933,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.3568,-2.6133,0;-3.165,-2.0245,0;-4.3427,-3.641,0;-3.5345,-4.2298,0;4.1498,-6.6721,0;4.9595,-6.0853,0;-2.9456,-3.4216,0;-3.7539,-2.8327,0;3.5629,-5.8624,0;4.3727,-5.2756,0;2.9761,-5.0527,0;3.7859,-4.4658,0;2.3893,-4.2429,0;3.1991,-3.6561,0;1.8025,-3.4332,0;-4.4163,-6.0618,0;1.5647,2.2506,0;3.4736,-2.7569,0;
Duplicates	ChEBI184979_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184979_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184979_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184979_s0.sdf