CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28728_s0 (8374)

Formula C₂₀H₃₄O₆

MW 370.48

InChIKey XNRNNGPBEPRNAR-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 16

Unbranched_Chain 6

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 1.77

logP 2.7694

PSA 107.22

MR 101.534

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.31707

PM7_Total_Energy_ev -4688.50051

PM7_Electronic_Energy_ev -40842.98006

PM7_Dipole_Debye 3.50888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.789

PM7_LUMO_Energy_ev 0.558

PM7_COSMO_Area_square_ang 383.68

PM7_COSMO_Volue_cubic_ang 490.89

PM7_Electron_Affinity_ev -0.558

PM7_Ionization_Energy_ev 9.789

PM7_Energy_Gap_ev 10.347

PM7_Global_Hardness_ev 5.1735

PM7_Global_Softness_ev 0.19329274185754325

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -1.293375

PM7_Electrophilicity_ev 2.058842200637866

OPENEYE_Name (~{Z})-7-[(2~{R},3~{S},4~{S},6~{S})-4,6-dihydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]tetrahydropyran-3-yl]hept-5-enoic acid

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

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

InChI 1/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20-/m0/s1

AuxInfo 1/1/N:11,15,17,4,13,18,3,16,19,12,14,2,1,6,20,8,9,7,5,10,26,24,21,23,25,22/E:(23,24)/F:11,15,17,4,13,18,3,16,19,12,14,2,1,6,20,8,9,7,5,10,26,24,23,21,25,22/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s8;s6;;s3s8;s4;s5;s11;s13s14;s15;s17;s18;s2s19;d5;s7s10;s5;s9;s10;s20;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;s26;/rC:1.4725,3.1448,0;2.458,3.3146,0;3.5762,.9724,0;4.2182,.2057,0;8.1581,.8965,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;4.5323,8.9446,0;2.5912,.7997,0;5.2032,.3784,0;7.1732,.7238,0;4.1866,8.0063,0;6.1882,.5511,0;3.8408,7.0679,0;3.4951,6.1296,0;3.1494,5.1912,0;2.8037,4.2529,0;8.8002,.1299,0;0,2.0104,0;8.5011,1.8359,0;1.1236,-1.3417,0;-2.5903,1.1954,0;3.742,3.9072,0;1.1526,3.5291,0;2.7779,2.9303,0;3.7476,1.4421,0;4.0468,-.2639,0;-1.0376,.0273,0;-1.36,.5838,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;5.0014,8.7718,0;4.0631,9.1175,0;4.7051,9.4138,0;2.6776,.3072,0;2.5049,1.2922,0;5.1169,.8709,0;5.2896,-.114,0;7.2595,.2313,0;7.0868,1.2163,0;4.6557,7.8334,0;3.7174,8.1791,0;6.1018,1.0436,0;6.2745,.0587,0;4.31,6.8951,0;3.3717,7.2408,0;3.9643,5.9567,0;3.026,6.3024,0;3.6186,5.0184,0;2.6802,5.3641,0;2.3345,4.4258,0;8.9935,1.9222,0;.9521,-1.8113,0;-2.9125,1.5778,0;3.8269,3.4145,0;

Duplicates ChEBI28728_s0;ChEBI182522

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28728_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28728_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28728_s0.sdf

Formula	C₂₀H₃₄O₆
MW	370.48
InChIKey	XNRNNGPBEPRNAR-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	16
Unbranched_Chain	6
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	1.77
logP	2.7694
PSA	107.22
MR	101.534
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.31707
PM7_Total_Energy_ev	-4688.50051
PM7_Electronic_Energy_ev	-40842.98006
PM7_Dipole_Debye	3.50888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.789
PM7_LUMO_Energy_ev	0.558
PM7_COSMO_Area_square_ang	383.68
PM7_COSMO_Volue_cubic_ang	490.89
PM7_Electron_Affinity_ev	-0.558
PM7_Ionization_Energy_ev	9.789
PM7_Energy_Gap_ev	10.347
PM7_Global_Hardness_ev	5.1735
PM7_Global_Softness_ev	0.19329274185754325
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-1.293375
PM7_Electrophilicity_ev	2.058842200637866
OPENEYE_Name	(~{Z})-7-[(2~{R},3~{S},4~{S},6~{S})-4,6-dihydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]tetrahydropyran-3-yl]hept-5-enoic acid
SMILES	C(=CC(CCCCC)O)C1C(C(CC(O1)O)O)CC=CCCCC(=O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1O[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O)O
InChI	1/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20-/m0/s1
AuxInfo	1/1/N:11,15,17,4,13,18,3,16,19,12,14,2,1,6,20,8,9,7,5,10,26,24,21,23,25,22/E:(23,24)/F:11,15,17,4,13,18,3,16,19,12,14,2,1,6,20,8,9,7,5,10,26,24,23,21,25,22/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s8;s6;;s3s8;s4;s5;s11;s13s14;s15;s17;s18;s2s19;d5;s7s10;s5;s9;s10;s20;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;s26;/rC:1.4725,3.1448,0;2.458,3.3146,0;3.5762,.9724,0;4.2182,.2057,0;8.1581,.8965,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;4.5323,8.9446,0;2.5912,.7997,0;5.2032,.3784,0;7.1732,.7238,0;4.1866,8.0063,0;6.1882,.5511,0;3.8408,7.0679,0;3.4951,6.1296,0;3.1494,5.1912,0;2.8037,4.2529,0;8.8002,.1299,0;0,2.0104,0;8.5011,1.8359,0;1.1236,-1.3417,0;-2.5903,1.1954,0;3.742,3.9072,0;1.1526,3.5291,0;2.7779,2.9303,0;3.7476,1.4421,0;4.0468,-.2639,0;-1.0376,.0273,0;-1.36,.5838,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;5.0014,8.7718,0;4.0631,9.1175,0;4.7051,9.4138,0;2.6776,.3072,0;2.5049,1.2922,0;5.1169,.8709,0;5.2896,-.114,0;7.2595,.2313,0;7.0868,1.2163,0;4.6557,7.8334,0;3.7174,8.1791,0;6.1018,1.0436,0;6.2745,.0587,0;4.31,6.8951,0;3.3717,7.2408,0;3.9643,5.9567,0;3.026,6.3024,0;3.6186,5.0184,0;2.6802,5.3641,0;2.3345,4.4258,0;8.9935,1.9222,0;.9521,-1.8113,0;-2.9125,1.5778,0;3.8269,3.4145,0;
Duplicates	ChEBI28728_s0;ChEBI182522
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28728_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28728_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28728_s0.sdf