CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9960 (4567)

Formula C₂₀H₂₄O₈

MW 392.4

InChIKey FZALQGCQQJLGKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 0.4583

PSA 119.36

MR 98.0486

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.98006

PM7_Total_Energy_ev -5141.02291

PM7_Electronic_Energy_ev -43605.12455

PM7_Dipole_Debye 4.22572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.391

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 373.56

PM7_COSMO_Volue_cubic_ang 467.58

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 10.391

PM7_Energy_Gap_ev 9.709

PM7_Global_Hardness_ev 4.8545

PM7_Global_Softness_ev 0.20599443815016993

PM7_Chemical_Potential_ev -5.5365

PM7_Electronigativity_ev 5.5365

PM7_Back_Donation_Energy_ev -1.213625

PM7_Electrophilicity_ev 3.1571564785250796

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

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

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

InChI 1/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3

InChI_3D 1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1

AuxInfo 1/0/N:4,6,5,3,19,7,12,20,13,9,8,1,16,15,14,17,11,10,2,18,26,25,23,22,21,28,24,27/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;d4;d5;d6;s8;s9;;;s1;s8;s12s15;s14s15;s7s12s13s14;;s9;d2;d10;d11;s2s13;s17;s20;s11s16;s10s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s25;s26;/rC:2.6026,-.5032,0;3.4761,-.0036,0;2.5978,-2.2532,0;3.255,-.8676,0;.0489,-2.4104,0;-3.6917,.3471,0;3.2539,.1324,0;-.5954,-1.6456,0;-3.3516,1.2875,0;-1.5798,-1.8212,0;-2.3671,1.4631,0;.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;-3.9959,2.0523,0;4.3408,-.5059,0;-2.2241,-1.0564,0;-2.027,2.4035,0;3.4774,1.0034,0;1.5095,-1.2649,0;-4.6402,2.817,0;-1.7228,.6984,0;-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;-3.3696,-.0352,0;-4.184,.2593,0;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;-3.6135,2.3744,0;-4.3783,1.7301,0;1.3377,-1.7345,0;-4.4701,3.2872,0;

Duplicates ChEBI9960

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9960.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9960.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9960.sdf

Formula	C₂₀H₂₄O₈
MW	392.4
InChIKey	FZALQGCQQJLGKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	0.4583
PSA	119.36
MR	98.0486
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.98006
PM7_Total_Energy_ev	-5141.02291
PM7_Electronic_Energy_ev	-43605.12455
PM7_Dipole_Debye	4.22572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.391
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	373.56
PM7_COSMO_Volue_cubic_ang	467.58
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	10.391
PM7_Energy_Gap_ev	9.709
PM7_Global_Hardness_ev	4.8545
PM7_Global_Softness_ev	0.20599443815016993
PM7_Chemical_Potential_ev	-5.5365
PM7_Electronigativity_ev	5.5365
PM7_Back_Donation_Energy_ev	-1.213625
PM7_Electrophilicity_ev	3.1571564785250796
OPENEYE_Name	[(4~{a}~{R},5~{R},6~{S},7~{S},8~{a}~{R})-5-hydroxy-6-(1-methoxycarbonylvinyl)-4-methylene-3-oxo-8~{a}-vinyl-1,4~{a},5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate
SMILES	C1(=C)C(=O)OCC2(C1C(C(C(C2)OC(=O)C(=C)CO)C(=C)C(=O)OC)O)C=C
Canonical_SMILES	COC(=O)C(=C)[C@@H]1[C@@H](OC(=O)C(=C)CO)C[C@]2([C@@H]([C@H]1O)C(=C)C(=O)OC2)C=C
InChI	1/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3
InChI_3D	1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1
AuxInfo	1/0/N:4,6,5,3,19,7,12,20,13,9,8,1,16,15,14,17,11,10,2,18,26,25,23,22,21,28,24,27/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;d4;d5;d6;s8;s9;;;s1;s8;s12s15;s14s15;s7s12s13s14;;s9;d2;d10;d11;s2s13;s17;s20;s11s16;s10s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s25;s26;/rC:2.6026,-.5032,0;3.4761,-.0036,0;2.5978,-2.2532,0;3.255,-.8676,0;.0489,-2.4104,0;-3.6917,.3471,0;3.2539,.1324,0;-.5954,-1.6456,0;-3.3516,1.2875,0;-1.5798,-1.8212,0;-2.3671,1.4631,0;.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;-3.9959,2.0523,0;4.3408,-.5059,0;-2.2241,-1.0564,0;-2.027,2.4035,0;3.4774,1.0034,0;1.5095,-1.2649,0;-4.6402,2.817,0;-1.7228,.6984,0;-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;-3.3696,-.0352,0;-4.184,.2593,0;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;-3.6135,2.3744,0;-4.3783,1.7301,0;1.3377,-1.7345,0;-4.4701,3.2872,0;
Duplicates	ChEBI9960
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9960.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9960.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9960.sdf