CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181820_s0 (97223)

Formula C₁₅H₂₀O₅

MW 280.32

InChIKey IRPFOXRBPHCCTG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.3409

PSA 72.83

MR 71.2108

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.70601

PM7_Total_Energy_ev -3588.69048

PM7_Electronic_Energy_ev -27060.82929

PM7_Dipole_Debye 6.29292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.644

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 272.34

PM7_COSMO_Volue_cubic_ang 329.72

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 10.644

PM7_Energy_Gap_ev 10.162

PM7_Global_Hardness_ev 5.081

PM7_Global_Softness_ev 0.19681165124975397

PM7_Chemical_Potential_ev -5.563

PM7_Electronigativity_ev 5.563

PM7_Back_Donation_Energy_ev -1.27025

PM7_Electrophilicity_ev 3.0453620350324737

OPENEYE_Name (3~{a}~{R},6~{S},7~{S},8~{R},8~{a}~{R})-8-hydroxy-6,8-dimethyl-3-methylene-spiro[4,5,6,8~{a}-tetrahydro-3~{a}~{H}-cyclohepta[b]furan-7,5'-tetrahydrofuran]-2,2'-dione

SMILES C1(=C)C(=O)OC2C1CCC(C3(C2(C)O)CCC(=O)O3)C

Canonical_SMILES O=C1CC[C@]2(O1)[C@@H](C)CC[C@H]1[C@H]([C@@]2(C)O)OC(=O)C1=C

InChI 1/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3

InChI_3D 1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10+,12+,14+,15-/m0/s1

AuxInfo 1/0/N:14,4,15,8,7,5,6,10,1,9,3,11,2,13,12,17,16,20,18,19/rA:40cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;s5;;s7;s1s7;s8;s9;s6s10;s11s12;s10;s13;d2;d3;s2s11;s3s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s20;/rC:;-.309,-.9511,0;4.1125,-2.0546,0;-.5878,.809,0;4.6634,-1.22,0;4.0399,-.4382,0;1.5509,.8346,0;2.5469,.9242,0;1,0,0;3.2379,.2014,0;1.309,-.9511,0;3.1037,-.7895,0;2.2453,-1.3024,0;4.202,1.6619,0;1.6944,-2.137,0;-1.2601,-1.2601,0;4.4639,-2.9908,0;.5,-1.5388,0;3.1486,-1.7885,0;3.4546,-2.5673,0;-1.085,.7568,0;-.3844,1.2658,0;5.0196,-.8691,0;5.0496,-1.5375,0;3.8163,.009,0;4.4613,-.169,0;1.0828,1.0103,0;1.618,1.33,0;2.3924,1.3997,0;2.9761,1.1807,0;1.4955,-.0671,0;3.7061,.0257,0;.8335,-.7965,0;3.7847,1.9374,0;4.6193,1.3865,0;4.4775,2.0792,0;2.1116,-2.4125,0;1.2771,-1.8616,0;1.4189,-2.5543,0;3.3144,-3.0473,0;

Duplicates ChEBI181820_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181820_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181820_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181820_s0.sdf

Formula	C₁₅H₂₀O₅
MW	280.32
InChIKey	IRPFOXRBPHCCTG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.3409
PSA	72.83
MR	71.2108
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.70601
PM7_Total_Energy_ev	-3588.69048
PM7_Electronic_Energy_ev	-27060.82929
PM7_Dipole_Debye	6.29292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.644
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	272.34
PM7_COSMO_Volue_cubic_ang	329.72
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	10.644
PM7_Energy_Gap_ev	10.162
PM7_Global_Hardness_ev	5.081
PM7_Global_Softness_ev	0.19681165124975397
PM7_Chemical_Potential_ev	-5.563
PM7_Electronigativity_ev	5.563
PM7_Back_Donation_Energy_ev	-1.27025
PM7_Electrophilicity_ev	3.0453620350324737
OPENEYE_Name	(3~{a}~{R},6~{S},7~{S},8~{R},8~{a}~{R})-8-hydroxy-6,8-dimethyl-3-methylene-spiro[4,5,6,8~{a}-tetrahydro-3~{a}~{H}-cyclohepta[b]furan-7,5'-tetrahydrofuran]-2,2'-dione
SMILES	C1(=C)C(=O)OC2C1CCC(C3(C2(C)O)CCC(=O)O3)C
Canonical_SMILES	O=C1CC[C@]2(O1)[C@@H](C)CC[C@H]1[C@H]([C@@]2(C)O)OC(=O)C1=C
InChI	1/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3
InChI_3D	1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10+,12+,14+,15-/m0/s1
AuxInfo	1/0/N:14,4,15,8,7,5,6,10,1,9,3,11,2,13,12,17,16,20,18,19/rA:40cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s3;s5;;s7;s1s7;s8;s9;s6s10;s11s12;s10;s13;d2;d3;s2s11;s3s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s20;/rC:;-.309,-.9511,0;4.1125,-2.0546,0;-.5878,.809,0;4.6634,-1.22,0;4.0399,-.4382,0;1.5509,.8346,0;2.5469,.9242,0;1,0,0;3.2379,.2014,0;1.309,-.9511,0;3.1037,-.7895,0;2.2453,-1.3024,0;4.202,1.6619,0;1.6944,-2.137,0;-1.2601,-1.2601,0;4.4639,-2.9908,0;.5,-1.5388,0;3.1486,-1.7885,0;3.4546,-2.5673,0;-1.085,.7568,0;-.3844,1.2658,0;5.0196,-.8691,0;5.0496,-1.5375,0;3.8163,.009,0;4.4613,-.169,0;1.0828,1.0103,0;1.618,1.33,0;2.3924,1.3997,0;2.9761,1.1807,0;1.4955,-.0671,0;3.7061,.0257,0;.8335,-.7965,0;3.7847,1.9374,0;4.6193,1.3865,0;4.4775,2.0792,0;2.1116,-2.4125,0;1.2771,-1.8616,0;1.4189,-2.5543,0;3.3144,-3.0473,0;
Duplicates	ChEBI181820_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181820_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181820_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181820_s0.sdf