CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192633 (106196)

Formula C₁₇H₁₆O₄

MW 284.31

InChIKey ZPLVEUIOSKJIDT-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 3.7

logP 4.0114

PSA 52.58

MR 82.351

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.71053

PM7_Total_Energy_ev -3482.7667

PM7_Electronic_Energy_ev -25288.41219

PM7_Dipole_Debye 5.74029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 289.91

PM7_COSMO_Volue_cubic_ang 340.44

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -5.0505

PM7_Electronigativity_ev 5.0505

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 3.238231591976641

OPENEYE_Name 9-(1,1-dimethylallyl)-4-methoxy-furo[3,2-g]chromen-7-one

SMILES c1coc2c1c(c3c(c2C(C=C)(C)C)oc(=O)cc3)OC

Canonical_SMILES C=CC(c1c2oc(=O)ccc2c(c2c1occ2)OC)(C)C

InChI 1/C17H16O4/c1-5-17(2,3)13-15-11(8-9-20-15)14(19-4)10-6-7-12(18)21-16(10)13/h5-9H,1H2,2-4H3

InChI_3D 1S/C17H16O4/c1-5-17(2,3)13-15-11(8-9-20-15)14(19-4)10-6-7-12(18)21-16(10)13/h5-9H,1H2,2-4H3

AuxInfo 1/0/N:12,14,15,16,13,9,10,1,2,4,3,11,5,8,6,7,17,18,21,19,20/E:(2,3)/rA:37nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;d3s5;s4d5;s3d4;s4;d9;s10;;d12;;;;s5s13s14s15;d11;s2s6;s7s11;s8s16;s1;s2;s9;s10;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/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;3.4738,4.0037,0;2.6083,3.5028,0;1.6093,2.5018,0;3.6093,2.5038,0;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;3.4733,4.5037,0;3.9071,3.7541,0;2.175,3.7524,0;1.6098,2.0018,0;1.6088,3.0018,0;1.1093,2.5013,0;3.6088,3.0038,0;3.6098,2.0038,0;4.1093,2.5043,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;

Duplicates ChEBI192633

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192633.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192633.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192633.sdf

Formula	C₁₇H₁₆O₄
MW	284.31
InChIKey	ZPLVEUIOSKJIDT-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	3.7
logP	4.0114
PSA	52.58
MR	82.351
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.71053
PM7_Total_Energy_ev	-3482.7667
PM7_Electronic_Energy_ev	-25288.41219
PM7_Dipole_Debye	5.74029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	289.91
PM7_COSMO_Volue_cubic_ang	340.44
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-5.0505
PM7_Electronigativity_ev	5.0505
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	3.238231591976641
OPENEYE_Name	9-(1,1-dimethylallyl)-4-methoxy-furo[3,2-g]chromen-7-one
SMILES	c1coc2c1c(c3c(c2C(C=C)(C)C)oc(=O)cc3)OC
Canonical_SMILES	C=CC(c1c2oc(=O)ccc2c(c2c1occ2)OC)(C)C
InChI	1/C17H16O4/c1-5-17(2,3)13-15-11(8-9-20-15)14(19-4)10-6-7-12(18)21-16(10)13/h5-9H,1H2,2-4H3
InChI_3D	1S/C17H16O4/c1-5-17(2,3)13-15-11(8-9-20-15)14(19-4)10-6-7-12(18)21-16(10)13/h5-9H,1H2,2-4H3
AuxInfo	1/0/N:12,14,15,16,13,9,10,1,2,4,3,11,5,8,6,7,17,18,21,19,20/E:(2,3)/rA:37nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;d3s5;s4d5;s3d4;s4;d9;s10;;d12;;;;s5s13s14s15;d11;s2s6;s7s11;s8s16;s1;s2;s9;s10;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/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;3.4738,4.0037,0;2.6083,3.5028,0;1.6093,2.5018,0;3.6093,2.5038,0;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;3.4733,4.5037,0;3.9071,3.7541,0;2.175,3.7524,0;1.6098,2.0018,0;1.6088,3.0018,0;1.1093,2.5013,0;3.6088,3.0038,0;3.6098,2.0038,0;4.1093,2.5043,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;
Duplicates	ChEBI192633
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192633.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192633.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192633.sdf