CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7883 (3522)

Formula C₁₇H₂₀O₆

MW 320.34

InChIKey GSPFUBNBRPVALJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 0.9673

PSA 85.5

MR 78.574

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.81066

PM7_Total_Energy_ev -4127.25093

PM7_Electronic_Energy_ev -31842.93615

PM7_Dipole_Debye 2.59475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.222

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 303.55

PM7_COSMO_Volue_cubic_ang 375.46

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 10.222

PM7_Energy_Gap_ev 9.341

PM7_Global_Hardness_ev 4.6705

PM7_Global_Softness_ev 0.21410983834707203

PM7_Chemical_Potential_ev -5.5515

PM7_Electronigativity_ev 5.5515

PM7_Back_Donation_Energy_ev -1.167625

PM7_Electrophilicity_ev 3.299341853120651

OPENEYE_Name [(1~{a}~{R},2~{R},3~{R},3'~{S},3~{a}~{R},5~{S},7~{b}~{S})-3'-formyl-3,3',3~{a}-trimethyl-6-oxo-spiro[2,3,4,7~{b}-tetrahydro-1~{a}~{H}-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate

SMILES C1=C2C3C(O3)C(C(C2(CC4(C1=O)C(O4)(C=O)C)C)C)OC(=O)C

Canonical_SMILES O=C[C@@]1(C)O[C@]21C[C@]1(C)[C@@H](C)[C@@H](OC(=O)C)[C@@H]3[C@H](C1=CC2=O)O3

InChI 1/C17H20O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,7-8,12-14H,6H2,1-4H3

InChI_3D 1S/C17H20O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,7-8,12-14H,6H2,1-4H3/t8-,12+,13-,14+,15+,16+,17+/m0/s1

AuxInfo 1/0/N:15,14,16,17,1,6,4,8,5,2,3,10,7,9,11,13,12,19,20,18,23,21,22/rA:43cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;;s7;s8s9;s2s6s8;s3s6;s4s12;s5;s8;s11;s13;d3;d4;d5;s7s9;s12s13;s5s10;s1;s4;s6;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;-.5,-.866,0;1,0,0;3.3508,-1.5397,0;-1.9622,-4.9643,0;1,-1.7321,0;-1.5,-.866,0;-.5,-2.5981,0;-2,-1.7321,0;-1.5,-2.5981,0;0,-1.7321,0;1.5,-.866,0;2.366,-1.366,0;-1.7885,-5.9491,0;.4397,-2.9401,0;.5,-.866,0;1.7675,-3.0105,0;1.5,.866,0;3.6929,-2.4794,0;-2.9019,-4.6223,0;-2.5,-.866,0;2.366,-.366,0;-1.1961,-4.3215,0;-.25,.433,0;3.6722,-1.1567,0;1.4698,-1.9031,0;.9132,-2.2245,0;-1.5,-.366,0;-.5868,-3.0905,0;-2.433,-1.9821,0;-1.9698,-2.7691,0;-1.2961,-5.8623,0;-2.2809,-6.0359,0;-1.7017,-6.4415,0;.6107,-2.4703,0;.2687,-3.4099,0;.9095,-3.1111,0;.933,-1.116,0;.067,-.616,0;.75,-.433,0;2.2373,-3.1815,0;1.5965,-3.4803,0;1.2976,-2.8395,0;

Duplicates ChEBI7883

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7883.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7883.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7883.sdf

Formula	C₁₇H₂₀O₆
MW	320.34
InChIKey	GSPFUBNBRPVALJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	0.9673
PSA	85.5
MR	78.574
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.81066
PM7_Total_Energy_ev	-4127.25093
PM7_Electronic_Energy_ev	-31842.93615
PM7_Dipole_Debye	2.59475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.222
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	303.55
PM7_COSMO_Volue_cubic_ang	375.46
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	10.222
PM7_Energy_Gap_ev	9.341
PM7_Global_Hardness_ev	4.6705
PM7_Global_Softness_ev	0.21410983834707203
PM7_Chemical_Potential_ev	-5.5515
PM7_Electronigativity_ev	5.5515
PM7_Back_Donation_Energy_ev	-1.167625
PM7_Electrophilicity_ev	3.299341853120651
OPENEYE_Name	[(1~{a}~{R},2~{R},3~{R},3'~{S},3~{a}~{R},5~{S},7~{b}~{S})-3'-formyl-3,3',3~{a}-trimethyl-6-oxo-spiro[2,3,4,7~{b}-tetrahydro-1~{a}~{H}-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate
SMILES	C1=C2C3C(O3)C(C(C2(CC4(C1=O)C(O4)(C=O)C)C)C)OC(=O)C
Canonical_SMILES	O=C[C@@]1(C)O[C@]21C[C@]1(C)[C@@H](C)[C@@H](OC(=O)C)[C@@H]3[C@H](C1=CC2=O)O3
InChI	1/C17H20O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,7-8,12-14H,6H2,1-4H3
InChI_3D	1S/C17H20O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,7-8,12-14H,6H2,1-4H3/t8-,12+,13-,14+,15+,16+,17+/m0/s1
AuxInfo	1/0/N:15,14,16,17,1,6,4,8,5,2,3,10,7,9,11,13,12,19,20,18,23,21,22/rA:43cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;;s7;s8s9;s2s6s8;s3s6;s4s12;s5;s8;s11;s13;d3;d4;d5;s7s9;s12s13;s5s10;s1;s4;s6;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;-.5,-.866,0;1,0,0;3.3508,-1.5397,0;-1.9622,-4.9643,0;1,-1.7321,0;-1.5,-.866,0;-.5,-2.5981,0;-2,-1.7321,0;-1.5,-2.5981,0;0,-1.7321,0;1.5,-.866,0;2.366,-1.366,0;-1.7885,-5.9491,0;.4397,-2.9401,0;.5,-.866,0;1.7675,-3.0105,0;1.5,.866,0;3.6929,-2.4794,0;-2.9019,-4.6223,0;-2.5,-.866,0;2.366,-.366,0;-1.1961,-4.3215,0;-.25,.433,0;3.6722,-1.1567,0;1.4698,-1.9031,0;.9132,-2.2245,0;-1.5,-.366,0;-.5868,-3.0905,0;-2.433,-1.9821,0;-1.9698,-2.7691,0;-1.2961,-5.8623,0;-2.2809,-6.0359,0;-1.7017,-6.4415,0;.6107,-2.4703,0;.2687,-3.4099,0;.9095,-3.1111,0;.933,-1.116,0;.067,-.616,0;.75,-.433,0;2.2373,-3.1815,0;1.5965,-3.4803,0;1.2976,-2.8395,0;
Duplicates	ChEBI7883
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7883.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7883.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7883.sdf