CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28667 (8336)

Formula C₂₀H₃₂O₆

MW 368.47

InChIKey KJYIVXDPWBUJBQ-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 4

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 1.75

logP 2.9776

PSA 104.06

MR 100.572

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.09247

PM7_Total_Energy_ev -4661.22925

PM7_Electronic_Energy_ev -39834.50031

PM7_Dipole_Debye 7.67499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.14

PM7_LUMO_Energy_ev 0.253

PM7_COSMO_Area_square_ang 384.51

PM7_COSMO_Volue_cubic_ang 488.83

PM7_Electron_Affinity_ev -0.253

PM7_Ionization_Energy_ev 10.14

PM7_Energy_Gap_ev 10.393

PM7_Global_Hardness_ev 5.1965

PM7_Global_Softness_ev 0.192437217357837

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -1.299125

PM7_Electrophilicity_ev 2.351408856922929

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

SMILES C1(=O)CC(C(C(O1)C=CC(CCCCC)O)CC=CCCCC(=O)O)O

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

InChI 1/C20H32O6/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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H32O6/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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1

AuxInfo 1/1/N:11,15,17,5,13,18,4,16,19,12,14,3,2,7,20,9,10,8,6,1,26,25,22,24,21,23/E:(23,24)/F:11,15,17,5,13,18,4,16,19,12,14,3,2,7,20,9,10,8,6,1,26,25,24,22,21,23/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;s1;s2;s8;s7s9;;s4s9;s5;s6;s11;s13s14;s15;s17;s18;s3s19;d1;d6;s1s8;s6;s10;s20;s2;s3;s4;s5;s7;s7;s8;s9;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:-.8675,1.5027,0;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;;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;-1.735,2.0001,0;8.8002,.1299,0;0,2.0104,0;8.5011,1.8359,0;1.1236,-1.3417,0;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;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;3.8269,3.4145,0;

Duplicates ChEBI28667

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28667.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28667.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28667.sdf

Formula	C₂₀H₃₂O₆
MW	368.47
InChIKey	KJYIVXDPWBUJBQ-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	4
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	1.75
logP	2.9776
PSA	104.06
MR	100.572
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.09247
PM7_Total_Energy_ev	-4661.22925
PM7_Electronic_Energy_ev	-39834.50031
PM7_Dipole_Debye	7.67499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.14
PM7_LUMO_Energy_ev	0.253
PM7_COSMO_Area_square_ang	384.51
PM7_COSMO_Volue_cubic_ang	488.83
PM7_Electron_Affinity_ev	-0.253
PM7_Ionization_Energy_ev	10.14
PM7_Energy_Gap_ev	10.393
PM7_Global_Hardness_ev	5.1965
PM7_Global_Softness_ev	0.192437217357837
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-1.299125
PM7_Electrophilicity_ev	2.351408856922929
OPENEYE_Name	(~{Z})-7-[(2~{R},3~{S},4~{S})-4-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-6-oxo-tetrahydropyran-3-yl]hept-5-enoic acid
SMILES	C1(=O)CC(C(C(O1)C=CC(CCCCC)O)CC=CCCCC(=O)O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1OC(=O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O)O
InChI	1/C20H32O6/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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H32O6/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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1
AuxInfo	1/1/N:11,15,17,5,13,18,4,16,19,12,14,3,2,7,20,9,10,8,6,1,26,25,22,24,21,23/E:(23,24)/F:11,15,17,5,13,18,4,16,19,12,14,3,2,7,20,9,10,8,6,1,26,25,24,22,21,23/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;s1;s2;s8;s7s9;;s4s9;s5;s6;s11;s13s14;s15;s17;s18;s3s19;d1;d6;s1s8;s6;s10;s20;s2;s3;s4;s5;s7;s7;s8;s9;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:-.8675,1.5027,0;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;;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;-1.735,2.0001,0;8.8002,.1299,0;0,2.0104,0;8.5011,1.8359,0;1.1236,-1.3417,0;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;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;3.8269,3.4145,0;
Duplicates	ChEBI28667
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28667.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28667.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28667.sdf