CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4835 (1998)

Formula C₂₀H₂₈O₆

MW 364.44

InChIKey FCDRLRIIZKINNV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 2.0634

PSA 93.06

MR 97.4976

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.98481

PM7_Total_Energy_ev -4605.89952

PM7_Electronic_Energy_ev -38806.86361

PM7_Dipole_Debye 5.71826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.891

PM7_LUMO_Energy_ev -0.138

PM7_COSMO_Area_square_ang 373.37

PM7_COSMO_Volue_cubic_ang 462.55

PM7_Electron_Affinity_ev 0.138

PM7_Ionization_Energy_ev 9.891

PM7_Energy_Gap_ev 9.753

PM7_Global_Hardness_ev 4.8765

PM7_Global_Softness_ev 0.20506510817184456

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -1.219125

PM7_Electrophilicity_ev 2.5782026299600123

OPENEYE_Name [(3~{a}~{R},4~{S},7~{a}~{R})-6-(hydroxymethyl)-5-[(1~{S})-4-hydroxy-1-methyl-butyl]-3-methylene-2-oxo-3~{a},4,7,7~{a}-tetrahydrobenzofuran-4-yl] (~{Z})-2-methylbut-2-enoate

SMILES C1(=C(C(C2C(=C)C(=O)OC2C1)OC(=O)C(=CC)C)C(C)CCCO)CO

Canonical_SMILES OCCC[C@@H](C1=C(CO)C[C@@H]2[C@H]([C@@H]1OC(=O)/C(=CC)/C)C(=C)C(=O)O2)C

InChI 1/C20H28O6/c1-5-11(2)19(23)26-18-16(12(3)7-6-8-21)14(10-22)9-15-17(18)13(4)20(24)25-15/h5,12,15,17-18,21-22H,4,6-10H2,1-3H3

InChI_3D 1S/C20H28O6/c1-5-11(2)19(23)26-18-16(12(3)7-6-8-21)14(10-22)9-15-17(18)13(4)20(24)25-15/h5,12,15,17-18,21-22H,4,6-10H2,1-3H3/b11-5-/t12-,15+,17+,18+/m0/s1

AuxInfo 1/0/N:13,14,15,5,6,17,18,19,9,16,7,20,3,1,12,2,11,10,8,4,25,24,22,21,23,26/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;w6;s7;s1;s2;s3s10;s9s11;s6;s7;;s1;;s17;s17;s2s15s18;d4;d8;s4s12;s16;s19;s8s10;s5;s5;s6;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s25;/rC:0,1.0058,0;;2.6938,-.3125,0;3.2858,.5023,0;3.2345,-1.9769,0;4.6024,-2.2633,0;3.6173,-2.4353,0;2.9757,-1.6682,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;5.2439,-3.0304,0;3.2737,-3.3745,0;-2.3796,-1.3784,0;-.8675,1.5032,0;-.5118,-2.6078,0;-1.013,-1.7425,0;-.0105,-3.4731,0;-1.5143,-.8772,0;4.2858,.5024,0;3.3193,-.7291,0;2.6938,1.3169,0;-1.735,2.0007,0;.4907,-4.3384,0;1.9907,-1.8402,0;2.8999,-2.3484,0;3.7236,-2.0809,0;4.7741,-1.7938,0;.5459,1.8962,0;1.1901,1.8962,0;.5468,-.881,0;1.3035,.2497,0;1.7898,1.5029,0;4.8603,-3.3512,0;5.6274,-2.7097,0;5.5646,-3.414,0;2.8041,-3.2027,0;3.7432,-3.5462,0;3.1019,-3.844,0;-2.129,-1.8111,0;-2.8122,-1.6291,0;-2.6302,-.9458,0;-.6188,1.937,0;-1.1162,1.0695,0;-.9444,-2.8584,0;-.0791,-2.3572,0;-.5804,-1.4919,0;-1.4457,-1.9931,0;-.4432,-3.7237,0;.4221,-3.2225,0;-1.7649,-.4445,0;-1.7365,2.5007,0;.2414,-4.7718,0;

Duplicates ChEBI4835

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4835.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4835.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4835.sdf

Formula	C₂₀H₂₈O₆
MW	364.44
InChIKey	FCDRLRIIZKINNV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	2.0634
PSA	93.06
MR	97.4976
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.98481
PM7_Total_Energy_ev	-4605.89952
PM7_Electronic_Energy_ev	-38806.86361
PM7_Dipole_Debye	5.71826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.891
PM7_LUMO_Energy_ev	-0.138
PM7_COSMO_Area_square_ang	373.37
PM7_COSMO_Volue_cubic_ang	462.55
PM7_Electron_Affinity_ev	0.138
PM7_Ionization_Energy_ev	9.891
PM7_Energy_Gap_ev	9.753
PM7_Global_Hardness_ev	4.8765
PM7_Global_Softness_ev	0.20506510817184456
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-1.219125
PM7_Electrophilicity_ev	2.5782026299600123
OPENEYE_Name	[(3~{a}~{R},4~{S},7~{a}~{R})-6-(hydroxymethyl)-5-[(1~{S})-4-hydroxy-1-methyl-butyl]-3-methylene-2-oxo-3~{a},4,7,7~{a}-tetrahydrobenzofuran-4-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C1(=C(C(C2C(=C)C(=O)OC2C1)OC(=O)C(=CC)C)C(C)CCCO)CO
Canonical_SMILES	OCCC[C@@H](C1=C(CO)C[C@@H]2[C@H]([C@@H]1OC(=O)/C(=CC)/C)C(=C)C(=O)O2)C
InChI	1/C20H28O6/c1-5-11(2)19(23)26-18-16(12(3)7-6-8-21)14(10-22)9-15-17(18)13(4)20(24)25-15/h5,12,15,17-18,21-22H,4,6-10H2,1-3H3
InChI_3D	1S/C20H28O6/c1-5-11(2)19(23)26-18-16(12(3)7-6-8-21)14(10-22)9-15-17(18)13(4)20(24)25-15/h5,12,15,17-18,21-22H,4,6-10H2,1-3H3/b11-5-/t12-,15+,17+,18+/m0/s1
AuxInfo	1/0/N:13,14,15,5,6,17,18,19,9,16,7,20,3,1,12,2,11,10,8,4,25,24,22,21,23,26/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;w6;s7;s1;s2;s3s10;s9s11;s6;s7;;s1;;s17;s17;s2s15s18;d4;d8;s4s12;s16;s19;s8s10;s5;s5;s6;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s25;/rC:0,1.0058,0;;2.6938,-.3125,0;3.2858,.5023,0;3.2345,-1.9769,0;4.6024,-2.2633,0;3.6173,-2.4353,0;2.9757,-1.6682,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;5.2439,-3.0304,0;3.2737,-3.3745,0;-2.3796,-1.3784,0;-.8675,1.5032,0;-.5118,-2.6078,0;-1.013,-1.7425,0;-.0105,-3.4731,0;-1.5143,-.8772,0;4.2858,.5024,0;3.3193,-.7291,0;2.6938,1.3169,0;-1.735,2.0007,0;.4907,-4.3384,0;1.9907,-1.8402,0;2.8999,-2.3484,0;3.7236,-2.0809,0;4.7741,-1.7938,0;.5459,1.8962,0;1.1901,1.8962,0;.5468,-.881,0;1.3035,.2497,0;1.7898,1.5029,0;4.8603,-3.3512,0;5.6274,-2.7097,0;5.5646,-3.414,0;2.8041,-3.2027,0;3.7432,-3.5462,0;3.1019,-3.844,0;-2.129,-1.8111,0;-2.8122,-1.6291,0;-2.6302,-.9458,0;-.6188,1.937,0;-1.1162,1.0695,0;-.9444,-2.8584,0;-.0791,-2.3572,0;-.5804,-1.4919,0;-1.4457,-1.9931,0;-.4432,-3.7237,0;.4221,-3.2225,0;-1.7649,-.4445,0;-1.7365,2.5007,0;.2414,-4.7718,0;
Duplicates	ChEBI4835
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4835.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4835.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4835.sdf