CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9783 (4509)

Formula C₁₅H₁₈O₆

MW 294.3

InChIKey CCAZWUJBLXKBAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.95

logP -0.6178

PSA 91.82

MR 68.7696

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.62544

PM7_Total_Energy_ev -3853.65407

PM7_Electronic_Energy_ev -29935.70398

PM7_Dipole_Debye 4.8407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.168

PM7_LUMO_Energy_ev 0.417

PM7_COSMO_Area_square_ang 261.34

PM7_COSMO_Volue_cubic_ang 332.14

PM7_Electron_Affinity_ev -0.417

PM7_Ionization_Energy_ev 10.168

PM7_Energy_Gap_ev 10.585

PM7_Global_Hardness_ev 5.2925

PM7_Global_Softness_ev 0.1889466225791214

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -1.323125

PM7_Electrophilicity_ev 2.2456778696268302

OPENEYE_Name (1~{S},2~{R},3~{S},5~{R},6~{R},7~{R},8~{S},9~{R},12~{R})-2,8-dihydroxy-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)C(C3(C2(C4C(C35CO5)O4)O)C)O)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([C@@H]2O)C)CO3)C(=C)C

InChI 1/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3

InChI_3D 1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1

AuxInfo 1/0/N:2,14,15,4,3,6,5,7,10,8,9,1,11,12,13,20,16,21,18,17,19/rA:39cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;s3s5;s6;;s8;s7;s10;s4s8s11;s5s9s11;s3;s11;d1;s1s7;s4s12;s8s9;s10;s13;s2;s2;s4;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s20;s21;/rC:1.2082,0,0;-1.5,-.6969,0;-.515,-.8696,0;-.264,3.9953,0;1.4761,.9696,0;.6086,.4721,0;-.2589,.9696,0;2.362,3.4698,0;2.3483,2.4673,0;-.2589,1.9747,0;.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;-1.2433,1.799,0;2.9894,1.0909,0;-1.821,-1.0802,0;-1.6714,-.2272,0;-.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;-.4319,2.4438,0;.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;-1.5655,2.1813,0;2.9879,.5909,0;

Duplicates ChEBI9783

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9783.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9783.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9783.sdf

Formula	C₁₅H₁₈O₆
MW	294.3
InChIKey	CCAZWUJBLXKBAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.95
logP	-0.6178
PSA	91.82
MR	68.7696
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.62544
PM7_Total_Energy_ev	-3853.65407
PM7_Electronic_Energy_ev	-29935.70398
PM7_Dipole_Debye	4.8407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.168
PM7_LUMO_Energy_ev	0.417
PM7_COSMO_Area_square_ang	261.34
PM7_COSMO_Volue_cubic_ang	332.14
PM7_Electron_Affinity_ev	-0.417
PM7_Ionization_Energy_ev	10.168
PM7_Energy_Gap_ev	10.585
PM7_Global_Hardness_ev	5.2925
PM7_Global_Softness_ev	0.1889466225791214
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-1.323125
PM7_Electrophilicity_ev	2.2456778696268302
OPENEYE_Name	(1~{S},2~{R},3~{S},5~{R},6~{R},7~{R},8~{S},9~{R},12~{R})-2,8-dihydroxy-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)C(C3(C2(C4C(C35CO5)O4)O)C)O)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([C@@H]2O)C)CO3)C(=C)C
InChI	1/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3
InChI_3D	1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1
AuxInfo	1/0/N:2,14,15,4,3,6,5,7,10,8,9,1,11,12,13,20,16,21,18,17,19/rA:39cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;s3s5;s6;;s8;s7;s10;s4s8s11;s5s9s11;s3;s11;d1;s1s7;s4s12;s8s9;s10;s13;s2;s2;s4;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s20;s21;/rC:1.2082,0,0;-1.5,-.6969,0;-.515,-.8696,0;-.264,3.9953,0;1.4761,.9696,0;.6086,.4721,0;-.2589,.9696,0;2.362,3.4698,0;2.3483,2.4673,0;-.2589,1.9747,0;.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;-1.2433,1.799,0;2.9894,1.0909,0;-1.821,-1.0802,0;-1.6714,-.2272,0;-.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;-.4319,2.4438,0;.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;-1.5655,2.1813,0;2.9879,.5909,0;
Duplicates	ChEBI9783
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9783.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9783.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9783.sdf