CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2110 (465)

Formula C₁₆H₁₈O₅

MW 290.32

InChIKey DGFLRNOCLJGHLY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.1844

PSA 68.9

MR 78.9068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.77098

PM7_Total_Energy_ev -3684.12654

PM7_Electronic_Energy_ev -26200.54755

PM7_Dipole_Debye 4.36934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.146

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 302.74

PM7_COSMO_Volue_cubic_ang 339.83

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 9.146

PM7_Energy_Gap_ev 8.762

PM7_Global_Hardness_ev 4.381

PM7_Global_Softness_ev 0.22825838849577723

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -1.09525

PM7_Electrophilicity_ev 2.591329034467017

OPENEYE_Name (2~{S})-2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one

SMILES c1c2c(c(c3c1OC(C3)C(C)(C)O)OC)c(=O)cc(o2)C

Canonical_SMILES COc1c2C[C@H](Oc2cc2c1c(=O)cc(o2)C)C(O)(C)C

InChI 1/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(21-11)16(2,3)18/h5,7,13,18H,6H2,1-4H3

InChI_3D 1S/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(21-11)16(2,3)18/h5,7,13,18H,6H2,1-4H3/t13-/m0/s1

AuxInfo 1/0/N:12,13,14,15,7,10,1,9,3,8,5,4,11,2,6,16,17,20,21,18,19/E:(2,3)/rA:39cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s2s7;d7;s3;s10;s9;;;;s11s13s14;d8;s4s9;s5s11;s16;s6s15;s1;s7;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;/rC:2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;2.6096,-.5114,0;;.8635,-.5044,0;.005,1.0056,0;4.4354,-.3289,0;5.0324,.4839,0;-.8597,1.5079,0;7.0042,.9017,0;5.6735,2.3948,0;3.4731,-2.7624,0;6.3389,1.6482,0;.8552,-1.5044,0;.8737,1.5068,0;4.4438,1.3027,0;7.0854,2.3136,0;2.6076,-2.2614,0;2.6098,2.0028,0;-.4343,-.2478,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;-1.1108,1.0755,0;-1.2921,1.759,0;-.6086,1.9402,0;7.3775,1.2344,0;6.6309,.569,0;7.3369,.5284,0;6.0468,2.7274,0;5.3002,2.0621,0;5.3408,2.7681,0;3.7236,-2.3296,0;3.2226,-3.1951,0;3.9059,-3.0128,0;7.5601,2.1566,0;

Duplicates ChEBI2110

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2110.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2110.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2110.sdf

Formula	C₁₆H₁₈O₅
MW	290.32
InChIKey	DGFLRNOCLJGHLY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.1844
PSA	68.9
MR	78.9068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.77098
PM7_Total_Energy_ev	-3684.12654
PM7_Electronic_Energy_ev	-26200.54755
PM7_Dipole_Debye	4.36934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.146
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	302.74
PM7_COSMO_Volue_cubic_ang	339.83
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	9.146
PM7_Energy_Gap_ev	8.762
PM7_Global_Hardness_ev	4.381
PM7_Global_Softness_ev	0.22825838849577723
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-1.09525
PM7_Electrophilicity_ev	2.591329034467017
OPENEYE_Name	(2~{S})-2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one
SMILES	c1c2c(c(c3c1OC(C3)C(C)(C)O)OC)c(=O)cc(o2)C
Canonical_SMILES	COc1c2C[C@H](Oc2cc2c1c(=O)cc(o2)C)C(O)(C)C
InChI	1/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(21-11)16(2,3)18/h5,7,13,18H,6H2,1-4H3
InChI_3D	1S/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(21-11)16(2,3)18/h5,7,13,18H,6H2,1-4H3/t13-/m0/s1
AuxInfo	1/0/N:12,13,14,15,7,10,1,9,3,8,5,4,11,2,6,16,17,20,21,18,19/E:(2,3)/rA:39cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s2s7;d7;s3;s10;s9;;;;s11s13s14;d8;s4s9;s5s11;s16;s6s15;s1;s7;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;/rC:2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;2.6096,-.5114,0;;.8635,-.5044,0;.005,1.0056,0;4.4354,-.3289,0;5.0324,.4839,0;-.8597,1.5079,0;7.0042,.9017,0;5.6735,2.3948,0;3.4731,-2.7624,0;6.3389,1.6482,0;.8552,-1.5044,0;.8737,1.5068,0;4.4438,1.3027,0;7.0854,2.3136,0;2.6076,-2.2614,0;2.6098,2.0028,0;-.4343,-.2478,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;-1.1108,1.0755,0;-1.2921,1.759,0;-.6086,1.9402,0;7.3775,1.2344,0;6.6309,.569,0;7.3369,.5284,0;6.0468,2.7274,0;5.3002,2.0621,0;5.3408,2.7681,0;3.7236,-2.3296,0;3.2226,-3.1951,0;3.9059,-3.0128,0;7.5601,2.1566,0;
Duplicates	ChEBI2110
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2110.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2110.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2110.sdf