CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5885 (2553)

Formula C₁₆H₁₄O₄

MW 270.28

InChIKey OLOOJGVNMBJLLR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.8842

PSA 52.58

MR 77.502

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.99882

PM7_Total_Energy_ev -3333.11428

PM7_Electronic_Energy_ev -22021.12912

PM7_Dipole_Debye 6.0503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -1.077

PM7_COSMO_Area_square_ang 297.25

PM7_COSMO_Volue_cubic_ang 311.47

PM7_Electron_Affinity_ev 1.077

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -4.901

PM7_Electronigativity_ev 4.901

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 3.1406643566945607

OPENEYE_Name 9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one

SMILES c1coc2c1cc3c(c2OCC=C(C)C)oc(=O)cc3

Canonical_SMILES CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C

InChI 1/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3

InChI_3D 1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3

AuxInfo 1/0/N:14,15,9,10,12,1,16,3,2,13,5,4,11,6,7,8,17,18,20,19/E:(1,2)/rA:34nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s4;d5;d6s7;s5;d9;s10;;d12;s13;s13;s12;d11;s3s6;s7s11;s8s16;s1;s2;s3;s9;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;/rC:4.4354,-.3289,0;2.6096,-.5114,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;4.3403,3.5046,0;4.3393,4.5046,0;3.4728,5.0037,0;5.2048,5.0054,0;3.4748,3.0037,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6093,2.5028,0;4.5875,-.8052,0;2.609,-1.0114,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;4.7736,3.255,0;3.2232,4.5704,0;3.7223,5.4369,0;3.0395,5.2532,0;4.9544,5.4382,0;5.4553,4.5727,0;5.6376,5.2559,0;3.2244,3.4364,0;3.7252,2.5709,0;

Duplicates ChEBI5885

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5885.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5885.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5885.sdf

Formula	C₁₆H₁₄O₄
MW	270.28
InChIKey	OLOOJGVNMBJLLR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.8842
PSA	52.58
MR	77.502
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.99882
PM7_Total_Energy_ev	-3333.11428
PM7_Electronic_Energy_ev	-22021.12912
PM7_Dipole_Debye	6.0503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-1.077
PM7_COSMO_Area_square_ang	297.25
PM7_COSMO_Volue_cubic_ang	311.47
PM7_Electron_Affinity_ev	1.077
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-4.901
PM7_Electronigativity_ev	4.901
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	3.1406643566945607
OPENEYE_Name	9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
SMILES	c1coc2c1cc3c(c2OCC=C(C)C)oc(=O)cc3
Canonical_SMILES	CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C
InChI	1/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3
InChI_3D	1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3
AuxInfo	1/0/N:14,15,9,10,12,1,16,3,2,13,5,4,11,6,7,8,17,18,20,19/E:(1,2)/rA:34nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s4;d5;d6s7;s5;d9;s10;;d12;s13;s13;s12;d11;s3s6;s7s11;s8s16;s1;s2;s3;s9;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;/rC:4.4354,-.3289,0;2.6096,-.5114,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;4.3403,3.5046,0;4.3393,4.5046,0;3.4728,5.0037,0;5.2048,5.0054,0;3.4748,3.0037,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6093,2.5028,0;4.5875,-.8052,0;2.609,-1.0114,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;4.7736,3.255,0;3.2232,4.5704,0;3.7223,5.4369,0;3.0395,5.2532,0;4.9544,5.4382,0;5.4553,4.5727,0;5.6376,5.2559,0;3.2244,3.4364,0;3.7252,2.5709,0;
Duplicates	ChEBI5885
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5885.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5885.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5885.sdf