CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4353 (1710)

Formula C₁₉H₂₀O₅

MW 328.36

InChIKey CUKSFECWKQBVED-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.3845

PSA 65.74

MR 91.133

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.82477

PM7_Total_Energy_ev -4080.24202

PM7_Electronic_Energy_ev -30628.03461

PM7_Dipole_Debye 6.75492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 350.46

PM7_COSMO_Volue_cubic_ang 390.82

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 2.9863772649884472

OPENEYE_Name [(3~{S})-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate

SMILES c1c2c(cc3c1CC(C(O3)(C)C)OC(=O)C=C(C)C)oc(=O)cc2

Canonical_SMILES O=C(C=C(C)C)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C

InChI 1/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3

InChI_3D 1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1

AuxInfo 1/0/N:16,17,18,19,7,8,10,1,13,2,11,3,4,5,6,14,9,12,15,20,21,22,24,23/E:(1,2)(3,4)/rA:44cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;d10;s10;s4;s13;s14;s11;s11;s15;s15;d9;d12;s5s9;s6s15;s12s14;s1;s2;s7;s8;s10;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:2.6012,.5067,0;2.6038,-1.5045,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0056,0;3.4738,-1.0059,0;.8679,.5078,0;;0,-1.0056,0;7.1435,2.7587,0;8.1285,2.9314,0;6.8005,1.8194,0;4.3415,.5093,0;5.2154,.0028,0;5.2158,-1.0053,0;8.4714,3.8707,0;8.7705,2.1647,0;6.9394,-.7023,0;5.8119,-2.6506,0;-.8653,-1.5068,0;7.4426,1.0527,0;.8679,-1.5034,0;4.3422,-1.5069,0;5.8156,1.6467,0;2.5999,1.0067,0;2.6033,-2.0045,0;.8679,1.0078,0;-.4337,.2487,0;6.8225,3.142,0;4.019,.8914,0;4.6627,.8925,0;5.7078,-.0842,0;8.0017,4.0422,0;8.9411,3.6993,0;8.6429,4.3404,0;9.1538,2.4857,0;8.3872,1.8437,0;9.0915,1.7814,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;

Duplicates ChEBI4353

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4353.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4353.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4353.sdf

Formula	C₁₉H₂₀O₅
MW	328.36
InChIKey	CUKSFECWKQBVED-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.3845
PSA	65.74
MR	91.133
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.82477
PM7_Total_Energy_ev	-4080.24202
PM7_Electronic_Energy_ev	-30628.03461
PM7_Dipole_Debye	6.75492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	350.46
PM7_COSMO_Volue_cubic_ang	390.82
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	2.9863772649884472
OPENEYE_Name	[(3~{S})-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate
SMILES	c1c2c(cc3c1CC(C(O3)(C)C)OC(=O)C=C(C)C)oc(=O)cc2
Canonical_SMILES	O=C(C=C(C)C)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C
InChI	1/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3
InChI_3D	1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1
AuxInfo	1/0/N:16,17,18,19,7,8,10,1,13,2,11,3,4,5,6,14,9,12,15,20,21,22,24,23/E:(1,2)(3,4)/rA:44cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;d10;s10;s4;s13;s14;s11;s11;s15;s15;d9;d12;s5s9;s6s15;s12s14;s1;s2;s7;s8;s10;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:2.6012,.5067,0;2.6038,-1.5045,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0056,0;3.4738,-1.0059,0;.8679,.5078,0;;0,-1.0056,0;7.1435,2.7587,0;8.1285,2.9314,0;6.8005,1.8194,0;4.3415,.5093,0;5.2154,.0028,0;5.2158,-1.0053,0;8.4714,3.8707,0;8.7705,2.1647,0;6.9394,-.7023,0;5.8119,-2.6506,0;-.8653,-1.5068,0;7.4426,1.0527,0;.8679,-1.5034,0;4.3422,-1.5069,0;5.8156,1.6467,0;2.5999,1.0067,0;2.6033,-2.0045,0;.8679,1.0078,0;-.4337,.2487,0;6.8225,3.142,0;4.019,.8914,0;4.6627,.8925,0;5.7078,-.0842,0;8.0017,4.0422,0;8.9411,3.6993,0;8.6429,4.3404,0;9.1538,2.4857,0;8.3872,1.8437,0;9.0915,1.7814,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;
Duplicates	ChEBI4353
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4353.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4353.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4353.sdf