CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192582 (106138)

Formula C₁₇H₁₆O₄

MW 284.31

InChIKey UZXMLGUMBQQVME-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

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 2.99

logP 4.0565

PSA 52.58

MR 82.468

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.181

PM7_Total_Energy_ev -3483.34801

PM7_Electronic_Energy_ev -24612.11801

PM7_Dipole_Debye 5.78744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 302.94

PM7_COSMO_Volue_cubic_ang 339.18

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -5.0445

PM7_Electronigativity_ev 5.0445

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 3.2338264391917653

OPENEYE_Name 4-methoxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one

SMILES c1coc2c1c(c3c(c2CC=C(C)C)oc(=O)cc3)OC

Canonical_SMILES COc1c2ccoc2c(c2c1ccc(=O)o2)CC=C(C)C

InChI 1/C17H16O4/c1-10(2)4-5-12-16-13(8-9-20-16)15(19-3)11-6-7-14(18)21-17(11)12/h4,6-9H,5H2,1-3H3

InChI_3D 1S/C17H16O4/c1-10(2)4-5-12-16-13(8-9-20-16)15(19-3)11-6-7-14(18)21-17(11)12/h4,6-9H,5H2,1-3H3

AuxInfo 1/0/N:14,15,16,12,17,9,10,1,2,13,4,5,3,11,8,6,7,18,21,19,20/E:(1,2)/rA:37nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;d3s5;s4d5;s3d4;s4;d9;s10;;d12;s13;s13;;s5s12;d11;s2s6;s7s11;s8s16;s1;s2;s9;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;2.6103,1.5028,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;.8635,-.5044,0;;.005,1.0056,0;2.6083,3.5028,0;1.7417,4.0019,0;.8762,3.501,0;1.7407,5.0019,0;3.474,-2.0124,0;2.6093,2.5028,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6085,-1.5114,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;3.041,3.7532,0;1.1267,3.0683,0;.6258,3.9338,0;.4435,3.2506,0;1.2407,5.0014,0;2.2407,5.0024,0;1.7402,5.5019,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;2.1093,2.5023,0;3.1093,2.5033,0;

Duplicates ChEBI192582

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192582.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192582.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192582.sdf

Formula	C₁₇H₁₆O₄
MW	284.31
InChIKey	UZXMLGUMBQQVME-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
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	2.99
logP	4.0565
PSA	52.58
MR	82.468
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.181
PM7_Total_Energy_ev	-3483.34801
PM7_Electronic_Energy_ev	-24612.11801
PM7_Dipole_Debye	5.78744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	302.94
PM7_COSMO_Volue_cubic_ang	339.18
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-5.0445
PM7_Electronigativity_ev	5.0445
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	3.2338264391917653
OPENEYE_Name	4-methoxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one
SMILES	c1coc2c1c(c3c(c2CC=C(C)C)oc(=O)cc3)OC
Canonical_SMILES	COc1c2ccoc2c(c2c1ccc(=O)o2)CC=C(C)C
InChI	1/C17H16O4/c1-10(2)4-5-12-16-13(8-9-20-16)15(19-3)11-6-7-14(18)21-17(11)12/h4,6-9H,5H2,1-3H3
InChI_3D	1S/C17H16O4/c1-10(2)4-5-12-16-13(8-9-20-16)15(19-3)11-6-7-14(18)21-17(11)12/h4,6-9H,5H2,1-3H3
AuxInfo	1/0/N:14,15,16,12,17,9,10,1,2,13,4,5,3,11,8,6,7,18,21,19,20/E:(1,2)/rA:37nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;d3s5;s4d5;s3d4;s4;d9;s10;;d12;s13;s13;;s5s12;d11;s2s6;s7s11;s8s16;s1;s2;s9;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;2.6103,1.5028,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;.8635,-.5044,0;;.005,1.0056,0;2.6083,3.5028,0;1.7417,4.0019,0;.8762,3.501,0;1.7407,5.0019,0;3.474,-2.0124,0;2.6093,2.5028,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6085,-1.5114,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;3.041,3.7532,0;1.1267,3.0683,0;.6258,3.9338,0;.4435,3.2506,0;1.2407,5.0014,0;2.2407,5.0024,0;1.7402,5.5019,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;2.1093,2.5023,0;3.1093,2.5033,0;
Duplicates	ChEBI192582
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192582.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192582.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192582.sdf