CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2933 (921)

Formula C₁₅H₂₀O₅

MW 280.32

InChIKey NWSWVIKHALGAER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

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

logP 0.2493

PSA 79.29

MR 69.7226

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.96192

PM7_Total_Energy_ev -3587.26866

PM7_Electronic_Energy_ev -27014.65371

PM7_Dipole_Debye 5.17476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.438

PM7_LUMO_Energy_ev -0.122

PM7_COSMO_Area_square_ang 269.6

PM7_COSMO_Volue_cubic_ang 327.71

PM7_Electron_Affinity_ev 0.122

PM7_Ionization_Energy_ev 10.438

PM7_Energy_Gap_ev 10.316

PM7_Global_Hardness_ev 5.158

PM7_Global_Softness_ev 0.19387359441644048

PM7_Chemical_Potential_ev -5.28

PM7_Electronigativity_ev 5.28

PM7_Back_Donation_Energy_ev -1.2895

PM7_Electrophilicity_ev 2.702442807289647

OPENEYE_Name (1~{R},2~{S},3~{S},7~{R},9~{R},10~{S},11~{R},13~{S},14~{R})-2,14-dihydroxy-1,9-dimethyl-4-methylene-6,12-dioxatetracyclo[8.4.0.0^{3,7}.0^{11,13}]tetradecan-5-one

SMILES C1(=C)C(=O)OC2C1C(C3(C(C(C2)C)C4C(C3O)O4)C)O

Canonical_SMILES C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)[C@@H](O)[C@H]3[C@@H]([C@H]1[C@@H](C2)C)O3

InChI 1/C15H20O5/c1-5-4-7-8(6(2)14(18)19-7)12(16)15(3)9(5)10-11(20-10)13(15)17/h5,7-13,16-17H,2,4H2,1,3H3

InChI_3D 1S/C15H20O5/c1-5-4-7-8(6(2)14(18)19-7)12(16)15(3)9(5)10-11(20-10)13(15)17/h5,7-13,16-17H,2,4H2,1,3H3/t5-,7-,8-,9-,10-,11-,12+,13+,15-/m1/s1

AuxInfo 1/0/N:14,3,15,4,7,1,8,5,6,9,10,11,12,2,13,19,20,16,17,18/rA:40cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s1;;s4s6;s4s5;s6;s9;s5;s10;s6s11s12;s7;s13;d2;s2s8;s9s10;s11;s12;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s19;s20;/rC:;-.309,.9511,0;-.5878,-.809,0;2.2453,1.3024,0;1,0,0;3.2379,-.2014,0;3.1037,.7895,0;1.309,.9511,0;4.1389,-.6353,0;4.0047,-1.6263,0;1.5509,-.8346,0;3.0207,-1.8048,0;2.5469,-.9242,0;3.6445,2.4539,0;3.5378,-1.0584,0;-1.2601,1.2601,0;.5,1.5388,0;4.93,-1.247,0;1.6851,-1.8255,0;3.3012,-2.7647,0;-.3844,-1.2658,0;-1.085,-.7568,0;1.9698,1.7197,0;2.5908,1.6638,0;1.4955,.0671,0;2.7624,-.0469,0;3.6017,.7447,0;.8335,.7965,0;4.4017,-.21,0;4.1449,-2.1062,0;1.0828,-1.0103,0;2.5581,-1.9944,0;3.169,2.6084,0;3.799,2.9294,0;4.12,2.2994,0;3.4707,-1.5539,0;3.6049,-.563,0;4.0333,-1.1256,0;1.2896,-2.1314,0;2.9556,-3.1261,0;

Duplicates ChEBI2933

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2933.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2933.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2933.sdf

Formula	C₁₅H₂₀O₅
MW	280.32
InChIKey	NWSWVIKHALGAER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
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
logP	0.2493
PSA	79.29
MR	69.7226
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.96192
PM7_Total_Energy_ev	-3587.26866
PM7_Electronic_Energy_ev	-27014.65371
PM7_Dipole_Debye	5.17476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.438
PM7_LUMO_Energy_ev	-0.122
PM7_COSMO_Area_square_ang	269.6
PM7_COSMO_Volue_cubic_ang	327.71
PM7_Electron_Affinity_ev	0.122
PM7_Ionization_Energy_ev	10.438
PM7_Energy_Gap_ev	10.316
PM7_Global_Hardness_ev	5.158
PM7_Global_Softness_ev	0.19387359441644048
PM7_Chemical_Potential_ev	-5.28
PM7_Electronigativity_ev	5.28
PM7_Back_Donation_Energy_ev	-1.2895
PM7_Electrophilicity_ev	2.702442807289647
OPENEYE_Name	(1~{R},2~{S},3~{S},7~{R},9~{R},10~{S},11~{R},13~{S},14~{R})-2,14-dihydroxy-1,9-dimethyl-4-methylene-6,12-dioxatetracyclo[8.4.0.0^{3,7}.0^{11,13}]tetradecan-5-one
SMILES	C1(=C)C(=O)OC2C1C(C3(C(C(C2)C)C4C(C3O)O4)C)O
Canonical_SMILES	C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)[C@@H](O)[C@H]3[C@@H]([C@H]1[C@@H](C2)C)O3
InChI	1/C15H20O5/c1-5-4-7-8(6(2)14(18)19-7)12(16)15(3)9(5)10-11(20-10)13(15)17/h5,7-13,16-17H,2,4H2,1,3H3
InChI_3D	1S/C15H20O5/c1-5-4-7-8(6(2)14(18)19-7)12(16)15(3)9(5)10-11(20-10)13(15)17/h5,7-13,16-17H,2,4H2,1,3H3/t5-,7-,8-,9-,10-,11-,12+,13+,15-/m1/s1
AuxInfo	1/0/N:14,3,15,4,7,1,8,5,6,9,10,11,12,2,13,19,20,16,17,18/rA:40cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s1;;s4s6;s4s5;s6;s9;s5;s10;s6s11s12;s7;s13;d2;s2s8;s9s10;s11;s12;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s19;s20;/rC:;-.309,.9511,0;-.5878,-.809,0;2.2453,1.3024,0;1,0,0;3.2379,-.2014,0;3.1037,.7895,0;1.309,.9511,0;4.1389,-.6353,0;4.0047,-1.6263,0;1.5509,-.8346,0;3.0207,-1.8048,0;2.5469,-.9242,0;3.6445,2.4539,0;3.5378,-1.0584,0;-1.2601,1.2601,0;.5,1.5388,0;4.93,-1.247,0;1.6851,-1.8255,0;3.3012,-2.7647,0;-.3844,-1.2658,0;-1.085,-.7568,0;1.9698,1.7197,0;2.5908,1.6638,0;1.4955,.0671,0;2.7624,-.0469,0;3.6017,.7447,0;.8335,.7965,0;4.4017,-.21,0;4.1449,-2.1062,0;1.0828,-1.0103,0;2.5581,-1.9944,0;3.169,2.6084,0;3.799,2.9294,0;4.12,2.2994,0;3.4707,-1.5539,0;3.6049,-.563,0;4.0333,-1.1256,0;1.2896,-2.1314,0;2.9556,-3.1261,0;
Duplicates	ChEBI2933
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2933.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2933.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2933.sdf