CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193186_s0 (106566)

Formula C₁₉H₂₀O₆

MW 344.36

InChIKey TZRVLPGNIUGBSI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

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 2.32

logP 2.8754

PSA 85.97

MR 92.2948

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.17559

PM7_Total_Energy_ev -4375.04807

PM7_Electronic_Energy_ev -34331.99079

PM7_Dipole_Debye 4.57376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 348.7

PM7_COSMO_Volue_cubic_ang 406.18

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -5.066

PM7_Electronigativity_ev 5.066

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 3.093581967213115

OPENEYE_Name [(8~{S},9~{S})-8-(1-hydroxy-1-methyl-ethyl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (~{E})-2-methylbut-2-enoate

SMILES c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)O)OC(=O)C(=CC)C

Canonical_SMILES C/C=C(/C(=O)O[C@H]1c2c(O[C@@H]1C(O)(C)C)ccc1c2oc(=O)cc1)C

InChI 1/C19H20O6/c1-5-10(2)18(21)25-16-14-12(23-17(16)19(3,4)22)8-6-11-7-9-13(20)24-15(11)14/h5-9,16-17,22H,1-4H3

InChI_3D 1S/C19H20O6/c1-5-10(2)18(21)25-16-14-12(23-17(16)19(3,4)22)8-6-11-7-9-13(20)24-15(11)14/h5-9,16-17,22H,1-4H3/b10-5+/t16-,17-/m0/s1

AuxInfo 1/0/N:15,16,17,18,10,1,7,2,8,11,3,5,9,4,6,13,14,12,19,20,21,24,23,22,25/E:(3,4)/rA:45cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;w10;s11;s4;s13;s10;s11;;;s14s17s18;d9;d12;s6s9;s5s14;s19;s12s13;s1;s2;s7;s8;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s24;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;-.1685,2.8208,0;.4218,3.6279,0;1.416,3.5202,0;2.814,2.4976,0;3.817,2.5999,0;-1.1627,2.9285,0;.0181,4.5428,0;5.789,2.1832,0;6.4352,3.4412,0;5.4831,3.1353,0;-.8675,1.5031,0;2.0064,4.3273,0;.8679,1.5134,0;4.224,1.6775,0;5.1772,4.0873,0;1.8198,2.6053,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;.0334,2.3634,0;2.8156,2.9976,0;3.7146,3.0893,0;-1.1089,3.4256,0;-1.6598,2.9824,0;-1.2166,2.4314,0;.4755,4.7447,0;-.1838,5.0002,0;-.4394,4.3409,0;5.313,2.0303,0;6.2651,2.3362,0;5.942,1.7072,0;6.5881,2.9652,0;6.2822,3.9172,0;6.9112,3.5942,0;5.5129,4.4578,0;

Duplicates ChEBI193186_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193186_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193186_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193186_s0.sdf

Formula	C₁₉H₂₀O₆
MW	344.36
InChIKey	TZRVLPGNIUGBSI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
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	2.32
logP	2.8754
PSA	85.97
MR	92.2948
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.17559
PM7_Total_Energy_ev	-4375.04807
PM7_Electronic_Energy_ev	-34331.99079
PM7_Dipole_Debye	4.57376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	348.7
PM7_COSMO_Volue_cubic_ang	406.18
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-5.066
PM7_Electronigativity_ev	5.066
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	3.093581967213115
OPENEYE_Name	[(8~{S},9~{S})-8-(1-hydroxy-1-methyl-ethyl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (~{E})-2-methylbut-2-enoate
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)O)OC(=O)C(=CC)C
Canonical_SMILES	C/C=C(/C(=O)O[C@H]1c2c(O[C@@H]1C(O)(C)C)ccc1c2oc(=O)cc1)C
InChI	1/C19H20O6/c1-5-10(2)18(21)25-16-14-12(23-17(16)19(3,4)22)8-6-11-7-9-13(20)24-15(11)14/h5-9,16-17,22H,1-4H3
InChI_3D	1S/C19H20O6/c1-5-10(2)18(21)25-16-14-12(23-17(16)19(3,4)22)8-6-11-7-9-13(20)24-15(11)14/h5-9,16-17,22H,1-4H3/b10-5+/t16-,17-/m0/s1
AuxInfo	1/0/N:15,16,17,18,10,1,7,2,8,11,3,5,9,4,6,13,14,12,19,20,21,24,23,22,25/E:(3,4)/rA:45cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;w10;s11;s4;s13;s10;s11;;;s14s17s18;d9;d12;s6s9;s5s14;s19;s12s13;s1;s2;s7;s8;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s24;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;-.1685,2.8208,0;.4218,3.6279,0;1.416,3.5202,0;2.814,2.4976,0;3.817,2.5999,0;-1.1627,2.9285,0;.0181,4.5428,0;5.789,2.1832,0;6.4352,3.4412,0;5.4831,3.1353,0;-.8675,1.5031,0;2.0064,4.3273,0;.8679,1.5134,0;4.224,1.6775,0;5.1772,4.0873,0;1.8198,2.6053,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;.0334,2.3634,0;2.8156,2.9976,0;3.7146,3.0893,0;-1.1089,3.4256,0;-1.6598,2.9824,0;-1.2166,2.4314,0;.4755,4.7447,0;-.1838,5.0002,0;-.4394,4.3409,0;5.313,2.0303,0;6.2651,2.3362,0;5.942,1.7072,0;6.5881,2.9652,0;6.2822,3.9172,0;6.9112,3.5942,0;5.5129,4.4578,0;
Duplicates	ChEBI193186_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193186_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193186_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193186_s0.sdf