CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4922 (2059)

Formula C₂₀H₂₅ClO₈

MW 428.87

InChIKey ZKXZLEVGQXDZEP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP 0.2151

PSA 125.82

MR 100.9

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.6595

PM7_Total_Energy_ev -5422.05731

PM7_Electronic_Energy_ev -48693.41664

PM7_Dipole_Debye 6.15007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.186

PM7_LUMO_Energy_ev -0.137

PM7_COSMO_Area_square_ang 375.96

PM7_COSMO_Volue_cubic_ang 482.63

PM7_Electron_Affinity_ev 0.137

PM7_Ionization_Energy_ev 10.186

PM7_Energy_Gap_ev 10.049

PM7_Global_Hardness_ev 5.0245

PM7_Global_Softness_ev 0.19902477858493384

PM7_Chemical_Potential_ev -5.1615

PM7_Electronigativity_ev 5.1615

PM7_Back_Donation_Energy_ev -1.256125

PM7_Electrophilicity_ev 2.6511177480346304

OPENEYE_Name [(1~{R},2~{S},6~{R},7~{R},9~{R},10~{R},11~{S},12~{R},14~{R})-9-(chloromethyl)-1,9,11-trihydroxy-14-methyl-5-methylene-4-oxo-3,13-dioxatetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradecan-7-yl] (~{Z})-2-methylbut-2-enoate

SMILES C1(=C)C(=O)OC2C1C(CC(C3C2(C4(C(C3O)O4)C)O)(CCl)O)OC(=O)C(=CC)C

Canonical_SMILES C/C=C(C(=O)O[C@@H]1C[C@](O)(CCl)[C@H]2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)[C@]1([C@@H]([C@H]2O)O1)C)/C

InChI 1/C20H25ClO8/c1-5-8(2)16(23)27-10-6-19(25,7-21)13-12(22)15-18(4,29-15)20(13,26)14-11(10)9(3)17(24)28-14/h5,10-15,22,25-26H,3,6-7H2,1-2,4H3

InChI_3D 1S/C20H25ClO8/c1-5-8(2)16(23)27-10-6-19(25,7-21)13-12(22)15-18(4,29-15)20(13,26)14-11(10)9(3)17(24)28-14/h5,10-15,22,25-26H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1

AuxInfo 1/0/N:17,18,3,19,4,7,20,5,1,12,8,13,9,10,11,6,2,15,16,14,29,25,22,21,27,26,28,23,24/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;w4;s5;;s1;;s8;;s7s8;s9s11;s9s10;s11s14;s7s9;s4;s5;s15;s16;d2;d6;s2s10;s11s15;s13;s14;s16;s6s12;s20;s3;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s25;s26;s27;/rC:;-.309,-.9511,0;-.5878,.809,0;-1.96,2.1522,0;-1.1876,2.7873,0;-.2513,2.436,0;2.5469,.9242,0;1,0,0;3.1037,-.7895,0;1.309,-.9511,0;3.4637,-2.367,0;1.5509,.8346,0;3.8568,-1.4475,0;2.2453,-1.3024,0;2.4678,-2.2774,0;3.2379,.2014,0;-2.8962,2.5036,0;-1.3514,3.7738,0;1.5214,-2.6006,0;4.202,1.6619,0;-1.2601,-1.2601,0;.5211,3.0711,0;.5,-1.5388,0;2.8881,-3.1847,0;4.7302,-1.9345,0;3.1648,-1.6955,0;4.1742,-.15,0;-.0875,1.4495,0;4.7529,2.4965,0;-1.085,.7568,0;-.3844,1.2658,0;-1.8781,1.659,0;2.3924,1.3997,0;2.9761,1.1807,0;1.4955,-.0671,0;2.6864,-.5141,0;.8335,-.7965,0;3.9005,-2.6105,0;1.618,1.33,0;4.1446,-1.0386,0;-2.7205,2.9717,0;-3.0719,2.0355,0;-3.3643,2.6793,0;-.8581,3.8557,0;-1.8446,3.6919,0;-1.4333,4.2671,0;1.6831,-3.0737,0;1.3598,-2.1274,0;1.0483,-2.7622,0;3.7847,1.9374,0;4.6193,1.3865,0;5.1594,-1.678,0;3.2245,-2.1919,0;4.5604,.1676,0;

Duplicates ChEBI4922

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4922.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4922.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4922.sdf

Formula	C₂₀H₂₅ClO₈
MW	428.87
InChIKey	ZKXZLEVGQXDZEP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	0.2151
PSA	125.82
MR	100.9
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.6595
PM7_Total_Energy_ev	-5422.05731
PM7_Electronic_Energy_ev	-48693.41664
PM7_Dipole_Debye	6.15007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.186
PM7_LUMO_Energy_ev	-0.137
PM7_COSMO_Area_square_ang	375.96
PM7_COSMO_Volue_cubic_ang	482.63
PM7_Electron_Affinity_ev	0.137
PM7_Ionization_Energy_ev	10.186
PM7_Energy_Gap_ev	10.049
PM7_Global_Hardness_ev	5.0245
PM7_Global_Softness_ev	0.19902477858493384
PM7_Chemical_Potential_ev	-5.1615
PM7_Electronigativity_ev	5.1615
PM7_Back_Donation_Energy_ev	-1.256125
PM7_Electrophilicity_ev	2.6511177480346304
OPENEYE_Name	[(1~{R},2~{S},6~{R},7~{R},9~{R},10~{R},11~{S},12~{R},14~{R})-9-(chloromethyl)-1,9,11-trihydroxy-14-methyl-5-methylene-4-oxo-3,13-dioxatetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradecan-7-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C1(=C)C(=O)OC2C1C(CC(C3C2(C4(C(C3O)O4)C)O)(CCl)O)OC(=O)C(=CC)C
Canonical_SMILES	C/C=C(C(=O)O[C@@H]1C[C@](O)(CCl)[C@H]2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)[C@]1([C@@H]([C@H]2O)O1)C)/C
InChI	1/C20H25ClO8/c1-5-8(2)16(23)27-10-6-19(25,7-21)13-12(22)15-18(4,29-15)20(13,26)14-11(10)9(3)17(24)28-14/h5,10-15,22,25-26H,3,6-7H2,1-2,4H3
InChI_3D	1S/C20H25ClO8/c1-5-8(2)16(23)27-10-6-19(25,7-21)13-12(22)15-18(4,29-15)20(13,26)14-11(10)9(3)17(24)28-14/h5,10-15,22,25-26H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1
AuxInfo	1/0/N:17,18,3,19,4,7,20,5,1,12,8,13,9,10,11,6,2,15,16,14,29,25,22,21,27,26,28,23,24/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;w4;s5;;s1;;s8;;s7s8;s9s11;s9s10;s11s14;s7s9;s4;s5;s15;s16;d2;d6;s2s10;s11s15;s13;s14;s16;s6s12;s20;s3;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s25;s26;s27;/rC:;-.309,-.9511,0;-.5878,.809,0;-1.96,2.1522,0;-1.1876,2.7873,0;-.2513,2.436,0;2.5469,.9242,0;1,0,0;3.1037,-.7895,0;1.309,-.9511,0;3.4637,-2.367,0;1.5509,.8346,0;3.8568,-1.4475,0;2.2453,-1.3024,0;2.4678,-2.2774,0;3.2379,.2014,0;-2.8962,2.5036,0;-1.3514,3.7738,0;1.5214,-2.6006,0;4.202,1.6619,0;-1.2601,-1.2601,0;.5211,3.0711,0;.5,-1.5388,0;2.8881,-3.1847,0;4.7302,-1.9345,0;3.1648,-1.6955,0;4.1742,-.15,0;-.0875,1.4495,0;4.7529,2.4965,0;-1.085,.7568,0;-.3844,1.2658,0;-1.8781,1.659,0;2.3924,1.3997,0;2.9761,1.1807,0;1.4955,-.0671,0;2.6864,-.5141,0;.8335,-.7965,0;3.9005,-2.6105,0;1.618,1.33,0;4.1446,-1.0386,0;-2.7205,2.9717,0;-3.0719,2.0355,0;-3.3643,2.6793,0;-.8581,3.8557,0;-1.8446,3.6919,0;-1.4333,4.2671,0;1.6831,-3.0737,0;1.3598,-2.1274,0;1.0483,-2.7622,0;3.7847,1.9374,0;4.6193,1.3865,0;5.1594,-1.678,0;3.2245,-2.1919,0;4.5604,.1676,0;
Duplicates	ChEBI4922
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4922.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4922.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4922.sdf