CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3624 (1405)

Formula C₁₅H₁₉ClO₅

MW 314.77

InChIKey VTKBHHKUNBJMHE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 0.6107

PSA 79.29

MR 74.8546

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.73005

PM7_Total_Energy_ev -3841.07876

PM7_Electronic_Energy_ev -29198.44715

PM7_Dipole_Debye 4.00094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.436

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 291.18

PM7_COSMO_Volue_cubic_ang 357.69

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 10.436

PM7_Energy_Gap_ev 10.131

PM7_Global_Hardness_ev 5.0655

PM7_Global_Softness_ev 0.19741387819563716

PM7_Chemical_Potential_ev -5.3705

PM7_Electronigativity_ev 5.3705

PM7_Back_Donation_Energy_ev -1.266375

PM7_Electrophilicity_ev 2.8469322130095747

OPENEYE_Name (1~{S},2~{S},4~{S},8~{S},9~{S},10~{R},11~{R},12~{S})-11-chloro-10-hydroxy-2-[(1~{S})-1-hydroxyethyl]-10-methyl-5-methylene-7,13-dioxatetracyclo[7.4.0.0^{1,12}.0^{4,8}]tridecan-6-one

SMILES C1(=C)C(=O)OC2C1CC(C34C2C(C(C3O4)Cl)(C)O)C(C)O

Canonical_SMILES C[C@@H]([C@@H]1C[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@]31O[C@@H]3[C@H]([C@]2(C)O)Cl)O

InChI 1/C15H19ClO5/c1-5-7-4-8(6(2)17)15-10(9(7)20-13(5)18)14(3,19)11(16)12(15)21-15/h6-12,17,19H,1,4H2,2-3H3

InChI_3D 1S/C15H19ClO5/c1-5-7-4-8(6(2)17)15-10(9(7)20-13(5)18)14(3,19)11(16)12(15)21-15/h6-12,17,19H,1,4H2,2-3H3/t6-,7-,8-,9-,10-,11+,12+,14+,15-/m0/s1

AuxInfo 1/0/N:3,14,13,4,1,15,5,7,8,6,10,9,2,12,11,21,20,16,19,17,18/rA:40cCCCCCCCCCCCCCCCOOOOOClHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s1s4;;s4;s5s6;;s9;s6s7s9;s6s10;s12;;s7s14;d2;s2s8;s9s11;s12;s15;s10;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s19;s20;/rC:;-.309,.9511,0;-.5878,-.809,0;1.6691,-.7431,0;1,0,0;2.2872,1.159,0;2.6473,-.5352,0;1.309,.9511,0;3.8698,.8226,0;3.7653,1.8171,0;2.9563,.4158,0;2.7872,2.025,0;1.8736,2.4317,0;5.3705,-.918,0;4.3802,-.7788,0;-1.2601,1.2601,0;.5,1.5388,0;3.7653,-.172,0;3.3279,3.6893,0;4.2411,-1.7691,0;4.7653,1.8171,0;-.3844,-1.2658,0;-1.085,-.7568,0;1.8564,-1.2067,0;1.2451,-1.0081,0;1.4891,.104,0;2.7844,1.2112,0;2.6647,-1.0349,0;.8335,.7965,0;4.3698,.8226,0;3.8176,2.3143,0;1.6702,1.975,0;1.4168,2.6351,0;2.077,2.8885,0;5.3009,-1.4131,0;5.4401,-.4228,0;5.8657,-.9875,0;4.4498,-.2836,0;2.9934,4.0609,0;3.7775,-1.9564,0;

Duplicates ChEBI3624

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3624.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3624.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3624.sdf

Formula	C₁₅H₁₉ClO₅
MW	314.77
InChIKey	VTKBHHKUNBJMHE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	0.6107
PSA	79.29
MR	74.8546
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.73005
PM7_Total_Energy_ev	-3841.07876
PM7_Electronic_Energy_ev	-29198.44715
PM7_Dipole_Debye	4.00094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.436
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	291.18
PM7_COSMO_Volue_cubic_ang	357.69
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	10.436
PM7_Energy_Gap_ev	10.131
PM7_Global_Hardness_ev	5.0655
PM7_Global_Softness_ev	0.19741387819563716
PM7_Chemical_Potential_ev	-5.3705
PM7_Electronigativity_ev	5.3705
PM7_Back_Donation_Energy_ev	-1.266375
PM7_Electrophilicity_ev	2.8469322130095747
OPENEYE_Name	(1~{S},2~{S},4~{S},8~{S},9~{S},10~{R},11~{R},12~{S})-11-chloro-10-hydroxy-2-[(1~{S})-1-hydroxyethyl]-10-methyl-5-methylene-7,13-dioxatetracyclo[7.4.0.0^{1,12}.0^{4,8}]tridecan-6-one
SMILES	C1(=C)C(=O)OC2C1CC(C34C2C(C(C3O4)Cl)(C)O)C(C)O
Canonical_SMILES	C[C@@H]([C@@H]1C[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@]31O[C@@H]3[C@H]([C@]2(C)O)Cl)O
InChI	1/C15H19ClO5/c1-5-7-4-8(6(2)17)15-10(9(7)20-13(5)18)14(3,19)11(16)12(15)21-15/h6-12,17,19H,1,4H2,2-3H3
InChI_3D	1S/C15H19ClO5/c1-5-7-4-8(6(2)17)15-10(9(7)20-13(5)18)14(3,19)11(16)12(15)21-15/h6-12,17,19H,1,4H2,2-3H3/t6-,7-,8-,9-,10-,11+,12+,14+,15-/m0/s1
AuxInfo	1/0/N:3,14,13,4,1,15,5,7,8,6,10,9,2,12,11,21,20,16,19,17,18/rA:40cCCCCCCCCCCCCCCCOOOOOClHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s1s4;;s4;s5s6;;s9;s6s7s9;s6s10;s12;;s7s14;d2;s2s8;s9s11;s12;s15;s10;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s19;s20;/rC:;-.309,.9511,0;-.5878,-.809,0;1.6691,-.7431,0;1,0,0;2.2872,1.159,0;2.6473,-.5352,0;1.309,.9511,0;3.8698,.8226,0;3.7653,1.8171,0;2.9563,.4158,0;2.7872,2.025,0;1.8736,2.4317,0;5.3705,-.918,0;4.3802,-.7788,0;-1.2601,1.2601,0;.5,1.5388,0;3.7653,-.172,0;3.3279,3.6893,0;4.2411,-1.7691,0;4.7653,1.8171,0;-.3844,-1.2658,0;-1.085,-.7568,0;1.8564,-1.2067,0;1.2451,-1.0081,0;1.4891,.104,0;2.7844,1.2112,0;2.6647,-1.0349,0;.8335,.7965,0;4.3698,.8226,0;3.8176,2.3143,0;1.6702,1.975,0;1.4168,2.6351,0;2.077,2.8885,0;5.3009,-1.4131,0;5.4401,-.4228,0;5.8657,-.9875,0;4.4498,-.2836,0;2.9934,4.0609,0;3.7775,-1.9564,0;
Duplicates	ChEBI3624
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3624.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3624.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3624.sdf