CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4038 (1636)

Formula C₁₉H₂₂O₆

MW 346.38

InChIKey KHSCYOFDKADJDJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 6

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 0.15

logP 1.0576

PSA 93.06

MR 90.1026

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.08113

PM7_Total_Energy_ev -4400.68104

PM7_Electronic_Energy_ev -35331.70858

PM7_Dipole_Debye 7.71441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.983

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 341.79

PM7_COSMO_Volue_cubic_ang 420.3

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 9.983

PM7_Energy_Gap_ev 9.444

PM7_Global_Hardness_ev 4.722

PM7_Global_Softness_ev 0.2117746717492588

PM7_Chemical_Potential_ev -5.261

PM7_Electronigativity_ev 5.261

PM7_Back_Donation_Energy_ev -1.1805

PM7_Electrophilicity_ev 2.930762494705633

OPENEYE_Name [(3~{a}~{R},4~{S},6~{a}~{R},8~{S},9~{a}~{R},9~{b}~{R})-8-hydroxy-3,6,9-trimethylene-2-oxo-3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate

SMILES C1(=C)C(=O)OC2C1C(CC(=C)C3C2C(=C)C(C3)O)OC(=O)C(=C)CO

Canonical_SMILES OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)[C@H](C2)O

InChI 1/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2

InChI_3D 1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1

AuxInfo 1/0/N:6,8,7,5,11,12,19,3,9,4,1,14,16,18,15,13,17,10,2,24,23,21,20,25,22/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;d4;;d8;s9;s3;;s1;s3s12;s4s14;s4s12;s13s15;s11s13;s9;d2;d10;s2s17;s16;s19;s10s18;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s23;s24;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;.9159,-.4326,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;1.6939,.1957,0;.7186,-3.997,0;-2.4251,2.1497,0;-1.9199,1.2867,0;-2.4148,.4177,0;;2.0965,-1.7773,0;-1.1263,-1.4261,0;1.1461,-1.4195,0;.5121,-2.2129,0;2.0502,-2.7917,0;-.4879,-2.2137,0;-.9097,-.4394,0;-.92,1.2926,0;-2.7958,-3.4321,0;-3.4148,.4118,0;-1.0396,-3.064,0;3.0485,-2.7327,0;.08,1.2985,0;-1.9097,-.4453,0;-3.3568,-1.4727,0;-2.8855,-.7462,0;1.6163,.6896,0;2.1604,.0159,0;.2252,-4.0785,0;1.0358,-4.3835,0;-2.1776,2.5842,0;-2.9251,2.1468,0;-.313,.3899,0;.3096,.3926,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.6398,-1.3109,0;.6584,-1.3092,0;1.0116,-2.2358,0;2.1317,-3.285,0;-.2491,-2.653,0;-1.0227,.0477,0;-.9229,1.7926,0;-.917,.7926,0;3.3236,-3.1502,0;.3274,1.733,0;

Duplicates ChEBI4038;ChEBI9042_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4038.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4038.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4038.sdf

Formula	C₁₉H₂₂O₆
MW	346.38
InChIKey	KHSCYOFDKADJDJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	6
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	0.15
logP	1.0576
PSA	93.06
MR	90.1026
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.08113
PM7_Total_Energy_ev	-4400.68104
PM7_Electronic_Energy_ev	-35331.70858
PM7_Dipole_Debye	7.71441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.983
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	341.79
PM7_COSMO_Volue_cubic_ang	420.3
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	9.983
PM7_Energy_Gap_ev	9.444
PM7_Global_Hardness_ev	4.722
PM7_Global_Softness_ev	0.2117746717492588
PM7_Chemical_Potential_ev	-5.261
PM7_Electronigativity_ev	5.261
PM7_Back_Donation_Energy_ev	-1.1805
PM7_Electrophilicity_ev	2.930762494705633
OPENEYE_Name	[(3~{a}~{R},4~{S},6~{a}~{R},8~{S},9~{a}~{R},9~{b}~{R})-8-hydroxy-3,6,9-trimethylene-2-oxo-3~{a},4,5,6~{a},7,8,9~{a},9~{b}-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
SMILES	C1(=C)C(=O)OC2C1C(CC(=C)C3C2C(=C)C(C3)O)OC(=O)C(=C)CO
Canonical_SMILES	OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)[C@H](C2)O
InChI	1/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2
InChI_3D	1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1
AuxInfo	1/0/N:6,8,7,5,11,12,19,3,9,4,1,14,16,18,15,13,17,10,2,24,23,21,20,25,22/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;d4;;d8;s9;s3;;s1;s3s12;s4s14;s4s12;s13s15;s11s13;s9;d2;d10;s2s17;s16;s19;s10s18;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s23;s24;/rC:-2.0725,-1.7898,0;-2.019,-2.8023,0;.9159,-.4326,0;1.0708,-3.0611,0;-2.9114,-1.2455,0;1.6939,.1957,0;.7186,-3.997,0;-2.4251,2.1497,0;-1.9199,1.2867,0;-2.4148,.4177,0;;2.0965,-1.7773,0;-1.1263,-1.4261,0;1.1461,-1.4195,0;.5121,-2.2129,0;2.0502,-2.7917,0;-.4879,-2.2137,0;-.9097,-.4394,0;-.92,1.2926,0;-2.7958,-3.4321,0;-3.4148,.4118,0;-1.0396,-3.064,0;3.0485,-2.7327,0;.08,1.2985,0;-1.9097,-.4453,0;-3.3568,-1.4727,0;-2.8855,-.7462,0;1.6163,.6896,0;2.1604,.0159,0;.2252,-4.0785,0;1.0358,-4.3835,0;-2.1776,2.5842,0;-2.9251,2.1468,0;-.313,.3899,0;.3096,.3926,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.6398,-1.3109,0;.6584,-1.3092,0;1.0116,-2.2358,0;2.1317,-3.285,0;-.2491,-2.653,0;-1.0227,.0477,0;-.9229,1.7926,0;-.917,.7926,0;3.3236,-3.1502,0;.3274,1.733,0;
Duplicates	ChEBI4038;ChEBI9042_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4038.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4038.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4038.sdf