CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181673_s0 (97130)

Formula C₁₆H₂₀O₆

MW 308.33

InChIKey YTDYKYPXYRZGQN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP 0.3589

PSA 93.06

MR 78.0096

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.50808

PM7_Total_Energy_ev -4005.57887

PM7_Electronic_Energy_ev -30263.27401

PM7_Dipole_Debye 5.05875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.365

PM7_LUMO_Energy_ev -0.353

PM7_COSMO_Area_square_ang 309.09

PM7_COSMO_Volue_cubic_ang 371.5

PM7_Electron_Affinity_ev 0.353

PM7_Ionization_Energy_ev 10.365

PM7_Energy_Gap_ev 10.012

PM7_Global_Hardness_ev 5.006

PM7_Global_Softness_ev 0.1997602876548142

PM7_Chemical_Potential_ev -5.359

PM7_Electronigativity_ev 5.359

PM7_Back_Donation_Energy_ev -1.2515

PM7_Electrophilicity_ev 2.868445964842189

OPENEYE_Name methyl 2-[(4~{a}~{R},5~{R},6~{R},7~{S},8~{a}~{R})-5,7-dihydroxy-4-methylene-3-oxo-8~{a}-vinyl-1,4~{a},5,6,7,8-hexahydroisochromen-6-yl]prop-2-enoate

SMILES C1(=C)C(=O)OCC2(C1C(C(C(C2)O)C(=C)C(=O)OC)O)C=C

Canonical_SMILES COC(=O)C(=C)[C@@H]1[C@@H](O)C[C@]2([C@@H]([C@H]1O)C(=C)C(=O)OC2)C=C

InChI 1/C16H20O6/c1-5-16-6-10(17)11(8(2)14(19)21-4)13(18)12(16)9(3)15(20)22-7-16/h5,10-13,17-18H,1-3,6-7H2,4H3

InChI_3D 1S/C16H20O6/c1-5-16-6-10(17)11(8(2)14(19)21-4)13(18)12(16)9(3)15(20)22-7-16/h5,10-13,17-18H,1-3,6-7H2,4H3/t10-,11+,12+,13-,16+/m0/s1

AuxInfo 1/0/N:4,5,3,16,6,9,10,7,1,13,12,11,14,8,2,15,20,21,18,17,22,19/rA:42cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;d4;d5;s7;;;s1;s7;s9s12;s11s12;s6s9s10s11;;d2;d8;s2s10;s13;s14;s8s16;s3;s3;s4;s4;s5;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s20;s21;/rC:2.6026,-.5032,0;3.4761,-.0036,0;2.5978,-2.2532,0;3.255,-.8676,0;.0489,-2.4104,0;3.2539,.1324,0;-.5954,-1.6456,0;-1.5798,-1.8212,0;.868,1.5138,0;2.6052,1.5109,0;1.736,-.0012,0;;0,1.0057,0;.868,-.4978,0;1.7374,1.0057,0;-2.9045,-2.9371,0;4.3408,-.5059,0;-2.2241,-1.0564,0;3.4774,1.0034,0;-1.7228,.6984,0;1.5095,-1.2649,0;-1.92,-2.7615,0;2.1641,-2.502,0;3.0301,-2.5044,0;2.8223,-1.1181,0;3.6883,-1.1171,0;.5411,-2.3226,0;-.1212,-2.8806,0;3.6866,.3829,0;.5458,1.8961,0;1.19,1.8963,0;2.2833,1.8935,0;2.927,1.8936,0;1.3037,.25,0;-.4925,.0863,0;-.1729,1.4749,0;.5468,-.881,0;-2.8167,-3.4293,0;-2.9923,-2.4448,0;-3.3968,-3.0248,0;-2.045,1.0808,0;1.3377,-1.7345,0;

Duplicates ChEBI181673_s0;ChEBI182355

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181673_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181673_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181673_s0.sdf

Formula	C₁₆H₂₀O₆
MW	308.33
InChIKey	YTDYKYPXYRZGQN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	0.3589
PSA	93.06
MR	78.0096
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.50808
PM7_Total_Energy_ev	-4005.57887
PM7_Electronic_Energy_ev	-30263.27401
PM7_Dipole_Debye	5.05875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.365
PM7_LUMO_Energy_ev	-0.353
PM7_COSMO_Area_square_ang	309.09
PM7_COSMO_Volue_cubic_ang	371.5
PM7_Electron_Affinity_ev	0.353
PM7_Ionization_Energy_ev	10.365
PM7_Energy_Gap_ev	10.012
PM7_Global_Hardness_ev	5.006
PM7_Global_Softness_ev	0.1997602876548142
PM7_Chemical_Potential_ev	-5.359
PM7_Electronigativity_ev	5.359
PM7_Back_Donation_Energy_ev	-1.2515
PM7_Electrophilicity_ev	2.868445964842189
OPENEYE_Name	methyl 2-[(4~{a}~{R},5~{R},6~{R},7~{S},8~{a}~{R})-5,7-dihydroxy-4-methylene-3-oxo-8~{a}-vinyl-1,4~{a},5,6,7,8-hexahydroisochromen-6-yl]prop-2-enoate
SMILES	C1(=C)C(=O)OCC2(C1C(C(C(C2)O)C(=C)C(=O)OC)O)C=C
Canonical_SMILES	COC(=O)C(=C)[C@@H]1[C@@H](O)C[C@]2([C@@H]([C@H]1O)C(=C)C(=O)OC2)C=C
InChI	1/C16H20O6/c1-5-16-6-10(17)11(8(2)14(19)21-4)13(18)12(16)9(3)15(20)22-7-16/h5,10-13,17-18H,1-3,6-7H2,4H3
InChI_3D	1S/C16H20O6/c1-5-16-6-10(17)11(8(2)14(19)21-4)13(18)12(16)9(3)15(20)22-7-16/h5,10-13,17-18H,1-3,6-7H2,4H3/t10-,11+,12+,13-,16+/m0/s1
AuxInfo	1/0/N:4,5,3,16,6,9,10,7,1,13,12,11,14,8,2,15,20,21,18,17,22,19/rA:42cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;d4;d5;s7;;;s1;s7;s9s12;s11s12;s6s9s10s11;;d2;d8;s2s10;s13;s14;s8s16;s3;s3;s4;s4;s5;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s20;s21;/rC:2.6026,-.5032,0;3.4761,-.0036,0;2.5978,-2.2532,0;3.255,-.8676,0;.0489,-2.4104,0;3.2539,.1324,0;-.5954,-1.6456,0;-1.5798,-1.8212,0;.868,1.5138,0;2.6052,1.5109,0;1.736,-.0012,0;;0,1.0057,0;.868,-.4978,0;1.7374,1.0057,0;-2.9045,-2.9371,0;4.3408,-.5059,0;-2.2241,-1.0564,0;3.4774,1.0034,0;-1.7228,.6984,0;1.5095,-1.2649,0;-1.92,-2.7615,0;2.1641,-2.502,0;3.0301,-2.5044,0;2.8223,-1.1181,0;3.6883,-1.1171,0;.5411,-2.3226,0;-.1212,-2.8806,0;3.6866,.3829,0;.5458,1.8961,0;1.19,1.8963,0;2.2833,1.8935,0;2.927,1.8936,0;1.3037,.25,0;-.4925,.0863,0;-.1729,1.4749,0;.5468,-.881,0;-2.8167,-3.4293,0;-2.9923,-2.4448,0;-3.3968,-3.0248,0;-2.045,1.0808,0;1.3377,-1.7345,0;
Duplicates	ChEBI181673_s0;ChEBI182355
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181673_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181673_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181673_s0.sdf