CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195254 (108413)

Formula C₁₉H₂₂O₆

MW 346.38

InChIKey CDBBMEYPRMUMTR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 2.1389

PSA 82.06

MR 88.1258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.4843

PM7_Total_Energy_ev -4401.58951

PM7_Electronic_Energy_ev -34332.75233

PM7_Dipole_Debye 6.02042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 349.63

PM7_COSMO_Volue_cubic_ang 405.92

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -5.4015

PM7_Electronigativity_ev 5.4015

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 3.5198699782844733

OPENEYE_Name (3~{E},3~{a}~{R},4~{R},8~{b}~{R})-4-hydroxy-8,8-dimethyl-3-[[(2~{R})-4-methyl-5-oxo-2~{H}-furan-2-yl]oxymethylene]-3~{a},4,5,6,7,8~{b}-hexahydroindeno[1,2-b]furan-2-one

SMILES C1=C(C(=O)OC1OC=C2C(=O)OC3C2C(C4=C3C(CCC4)(C)C)O)C

Canonical_SMILES O=C1O[C@@H]2[C@H](/C/1=CO[C@@H]1OC(=O)C(=C1)C)[C@H](C1=C2C(C)(C)CCC1)O

InChI 1/C19H22O6/c1-9-7-12(24-17(9)21)23-8-11-13-15(20)10-5-4-6-19(2,3)14(10)16(13)25-18(11)22/h7-8,12-13,15-16,20H,4-6H2,1-3H3

InChI_3D 1S/C19H22O6/c1-9-7-12(24-17(9)21)23-8-11-13-15(20)10-5-4-6-19(2,3)14(10)16(13)25-18(11)22/h7-8,12-13,15-16,20H,4-6H2,1-3H3/b11-8+/t12-,13-,15+,16-/m1/s1

AuxInfo 1/0/N:17,18,19,10,9,11,1,8,2,3,5,12,15,4,14,13,6,7,16,24,20,21,25,22,23/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s2;s5;w5;s3;s9;s10;s1;s4;s3;s5s13s14;s4s11;s2;s16;s16;d6;d7;s6s12;s7s13;s14;s8s12;s1;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:7.6933,-.3508,0;7.5939,-1.3473,0;1.7415,-.0079,0;1.7426,.9967,0;4.2422,.8118,0;6.6164,-1.5579,0;4.2379,1.8138,0;5.0537,.2275,0;.8635,-.5043,0;;.0051,1.0055,0;6.7771,.0539,0;2.6984,1.3061,0;2.6967,-.3194,0;3.2908,.4981,0;.8736,1.5067,0;8.3398,-2.0134,0;-.2479,2.8501,0;1.5201,2.2696,0;6.215,-2.4738,0;5.0443,2.4051,0;6.1086,-.696,0;3.2838,2.1191,0;4.2119,-1.1951,0;5.9655,.6382,0;8.1252,-.099,0;5.0036,-.27,0;1.1819,-.8898,0;.5397,-.8853,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9204,0;-.1651,1.4757,0;7.0255,.4878,0;3.1984,1.3082,0;2.493,-.776,0;3.5855,.0942,0;8.6728,-1.6405,0;8.0067,-2.3864,0;8.7127,-2.3465,0;-.6317,2.5297,0;.1359,3.1705,0;-.5684,3.2339,0;1.1386,2.5929,0;1.9015,1.9464,0;1.8433,2.6511,0;4.2116,-1.6951,0;

Duplicates ChEBI195254

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195254.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195254.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195254.sdf

Formula	C₁₉H₂₂O₆
MW	346.38
InChIKey	CDBBMEYPRMUMTR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	2.1389
PSA	82.06
MR	88.1258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.4843
PM7_Total_Energy_ev	-4401.58951
PM7_Electronic_Energy_ev	-34332.75233
PM7_Dipole_Debye	6.02042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	349.63
PM7_COSMO_Volue_cubic_ang	405.92
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-5.4015
PM7_Electronigativity_ev	5.4015
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	3.5198699782844733
OPENEYE_Name	(3~{E},3~{a}~{R},4~{R},8~{b}~{R})-4-hydroxy-8,8-dimethyl-3-[[(2~{R})-4-methyl-5-oxo-2~{H}-furan-2-yl]oxymethylene]-3~{a},4,5,6,7,8~{b}-hexahydroindeno[1,2-b]furan-2-one
SMILES	C1=C(C(=O)OC1OC=C2C(=O)OC3C2C(C4=C3C(CCC4)(C)C)O)C
Canonical_SMILES	O=C1O[C@@H]2[C@H](/C/1=CO[C@@H]1OC(=O)C(=C1)C)[C@H](C1=C2C(C)(C)CCC1)O
InChI	1/C19H22O6/c1-9-7-12(24-17(9)21)23-8-11-13-15(20)10-5-4-6-19(2,3)14(10)16(13)25-18(11)22/h7-8,12-13,15-16,20H,4-6H2,1-3H3
InChI_3D	1S/C19H22O6/c1-9-7-12(24-17(9)21)23-8-11-13-15(20)10-5-4-6-19(2,3)14(10)16(13)25-18(11)22/h7-8,12-13,15-16,20H,4-6H2,1-3H3/b11-8+/t12-,13-,15+,16-/m1/s1
AuxInfo	1/0/N:17,18,19,10,9,11,1,8,2,3,5,12,15,4,14,13,6,7,16,24,20,21,25,22,23/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s2;s5;w5;s3;s9;s10;s1;s4;s3;s5s13s14;s4s11;s2;s16;s16;d6;d7;s6s12;s7s13;s14;s8s12;s1;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:7.6933,-.3508,0;7.5939,-1.3473,0;1.7415,-.0079,0;1.7426,.9967,0;4.2422,.8118,0;6.6164,-1.5579,0;4.2379,1.8138,0;5.0537,.2275,0;.8635,-.5043,0;;.0051,1.0055,0;6.7771,.0539,0;2.6984,1.3061,0;2.6967,-.3194,0;3.2908,.4981,0;.8736,1.5067,0;8.3398,-2.0134,0;-.2479,2.8501,0;1.5201,2.2696,0;6.215,-2.4738,0;5.0443,2.4051,0;6.1086,-.696,0;3.2838,2.1191,0;4.2119,-1.1951,0;5.9655,.6382,0;8.1252,-.099,0;5.0036,-.27,0;1.1819,-.8898,0;.5397,-.8853,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9204,0;-.1651,1.4757,0;7.0255,.4878,0;3.1984,1.3082,0;2.493,-.776,0;3.5855,.0942,0;8.6728,-1.6405,0;8.0067,-2.3864,0;8.7127,-2.3465,0;-.6317,2.5297,0;.1359,3.1705,0;-.5684,3.2339,0;1.1386,2.5929,0;1.9015,1.9464,0;1.8433,2.6511,0;4.2116,-1.6951,0;
Duplicates	ChEBI195254
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195254.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195254.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195254.sdf