CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3882 (1540)

Formula C₁₅H₁₈O₅

MW 278.3

InChIKey BWWDLKVKPVKBGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.82

logP 0.4114

PSA 71.59

MR 67.6078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.13814

PM7_Total_Energy_ev -3558.72262

PM7_Electronic_Energy_ev -27194.72339

PM7_Dipole_Debye 3.75027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.021

PM7_LUMO_Energy_ev 0.503

PM7_COSMO_Area_square_ang 254.74

PM7_COSMO_Volue_cubic_ang 320.03

PM7_Electron_Affinity_ev -0.503

PM7_Ionization_Energy_ev 10.021

PM7_Energy_Gap_ev 10.524

PM7_Global_Hardness_ev 5.262

PM7_Global_Softness_ev 0.19004180919802358

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -1.3155

PM7_Electrophilicity_ev 2.1520411440516916

OPENEYE_Name (1~{S},2~{R},3~{S},5~{R},6~{R},7~{R},9~{S},12~{R})-2-hydroxy-12-isopropenyl-7-methyl-spiro[4,10-dioxatetracyclo[7.2.1.0^{2,7}.0^{3,5}]dodecane-6,2'-oxirane]-11-one

SMILES C1(=O)C2C(C(O1)CC3(C2(C4C(C35CO5)O4)O)C)C(=C)C

Canonical_SMILES O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)[C@H]3O[C@H]3[C@@]3([C@@]1(C2)C)CO3)C(=C)C

InChI 1/C15H18O5/c1-6(2)8-7-4-13(3)14(5-18-14)10-11(20-10)15(13,17)9(8)12(16)19-7/h7-11,17H,1,4-5H2,2-3H3

InChI_3D 1S/C15H18O5/c1-6(2)8-7-4-13(3)14(5-18-14)10-11(20-10)15(13,17)9(8)12(16)19-7/h7-11,17H,1,4-5H2,2-3H3/t7-,8+,9+,10+,11-,13-,14+,15-/m0/s1

AuxInfo 1/0/N:2,14,15,4,5,3,8,7,6,9,10,1,11,12,13,16,20,18,17,19/rA:38cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1;s3s6;s4s7;;s9;s4;s5s9s11;s6s10s11;s3;s11;d1;s1s8;s5s12;s9s10;s13;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s20;/rC:1.2082,0,0;-1.5,-.6969,0;-.515,-.8696,0;-.2589,1.9747,0;-.264,3.9953,0;1.4761,.9696,0;.6086,.4721,0;-.2589,.9696,0;2.362,3.4698,0;2.3483,2.4673,0;.609,2.4831,0;.6092,3.4927,0;1.4766,1.9706,0;-.1721,-1.8089,0;1.4776,2.9787,0;1.8139,-.7957,0;;.6079,4.5002,0;3.2234,2.9568,0;2.9894,1.0909,0;-1.821,-1.0802,0;-1.6714,-.2272,0;-.7511,1.8868,0;-.4319,2.4438,0;-.5849,3.6119,0;-.5859,4.3779,0;1.0435,1.2203,0;.9296,.0888,0;-.7547,.9046,0;2.4978,3.951,0;2.5941,2.0319,0;.2976,-1.6375,0;-.0006,-2.2786,0;-.6417,-1.9804,0;1.2298,3.413,0;1.7254,2.5444,0;1.9118,3.2265,0;2.9879,.5909,0;

Duplicates ChEBI3882

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3882.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3882.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3882.sdf

Formula	C₁₅H₁₈O₅
MW	278.3
InChIKey	BWWDLKVKPVKBGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.82
logP	0.4114
PSA	71.59
MR	67.6078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.13814
PM7_Total_Energy_ev	-3558.72262
PM7_Electronic_Energy_ev	-27194.72339
PM7_Dipole_Debye	3.75027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.021
PM7_LUMO_Energy_ev	0.503
PM7_COSMO_Area_square_ang	254.74
PM7_COSMO_Volue_cubic_ang	320.03
PM7_Electron_Affinity_ev	-0.503
PM7_Ionization_Energy_ev	10.021
PM7_Energy_Gap_ev	10.524
PM7_Global_Hardness_ev	5.262
PM7_Global_Softness_ev	0.19004180919802358
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-1.3155
PM7_Electrophilicity_ev	2.1520411440516916
OPENEYE_Name	(1~{S},2~{R},3~{S},5~{R},6~{R},7~{R},9~{S},12~{R})-2-hydroxy-12-isopropenyl-7-methyl-spiro[4,10-dioxatetracyclo[7.2.1.0^{2,7}.0^{3,5}]dodecane-6,2'-oxirane]-11-one
SMILES	C1(=O)C2C(C(O1)CC3(C2(C4C(C35CO5)O4)O)C)C(=C)C
Canonical_SMILES	O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)[C@H]3O[C@H]3[C@@]3([C@@]1(C2)C)CO3)C(=C)C
InChI	1/C15H18O5/c1-6(2)8-7-4-13(3)14(5-18-14)10-11(20-10)15(13,17)9(8)12(16)19-7/h7-11,17H,1,4-5H2,2-3H3
InChI_3D	1S/C15H18O5/c1-6(2)8-7-4-13(3)14(5-18-14)10-11(20-10)15(13,17)9(8)12(16)19-7/h7-11,17H,1,4-5H2,2-3H3/t7-,8+,9+,10+,11-,13-,14+,15-/m0/s1
AuxInfo	1/0/N:2,14,15,4,5,3,8,7,6,9,10,1,11,12,13,16,20,18,17,19/rA:38cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1;s3s6;s4s7;;s9;s4;s5s9s11;s6s10s11;s3;s11;d1;s1s8;s5s12;s9s10;s13;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s20;/rC:1.2082,0,0;-1.5,-.6969,0;-.515,-.8696,0;-.2589,1.9747,0;-.264,3.9953,0;1.4761,.9696,0;.6086,.4721,0;-.2589,.9696,0;2.362,3.4698,0;2.3483,2.4673,0;.609,2.4831,0;.6092,3.4927,0;1.4766,1.9706,0;-.1721,-1.8089,0;1.4776,2.9787,0;1.8139,-.7957,0;;.6079,4.5002,0;3.2234,2.9568,0;2.9894,1.0909,0;-1.821,-1.0802,0;-1.6714,-.2272,0;-.7511,1.8868,0;-.4319,2.4438,0;-.5849,3.6119,0;-.5859,4.3779,0;1.0435,1.2203,0;.9296,.0888,0;-.7547,.9046,0;2.4978,3.951,0;2.5941,2.0319,0;.2976,-1.6375,0;-.0006,-2.2786,0;-.6417,-1.9804,0;1.2298,3.413,0;1.7254,2.5444,0;1.9118,3.2265,0;2.9879,.5909,0;
Duplicates	ChEBI3882
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3882.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3882.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3882.sdf