CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50100 (14312)

Formula C₁₄H₁₀O₅

MW 258.23

InChIKey CFQAMEDTKHNQTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

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 2.1

logP 2.7159

PSA 69.65

MR 68.3425

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.90615

PM7_Total_Energy_ev -3329.58584

PM7_Electronic_Energy_ev -20194.82354

PM7_Dipole_Debye 4.70527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.472

PM7_LUMO_Energy_ev -1.611

PM7_COSMO_Area_square_ang 268.92

PM7_COSMO_Volue_cubic_ang 280.6

PM7_Electron_Affinity_ev 1.611

PM7_Ionization_Energy_ev 9.472

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -5.5415

PM7_Electronigativity_ev 5.5415

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 3.9064015074418013

OPENEYE_Name ethyl 7-oxofuro[3,2-g]chromene-6-carboxylate

SMILES c1coc2c1cc3c(c2)oc(=O)c(c3)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cc2cc3ccoc3cc2oc1=O

InChI 1/C14H10O5/c1-2-17-13(15)10-6-9-5-8-3-4-18-11(8)7-12(9)19-14(10)16/h3-7H,2H2,1H3

InChI_3D 1S/C14H10O5/c1-2-17-13(15)10-6-9-5-8-3-4-18-11(8)7-12(9)19-14(10)16/h3-7H,2H2,1H3

AuxInfo 1/0/N:13,14,1,4,2,9,3,5,6,10,7,8,12,11,16,15,19,17,18/rA:29nCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;;d1;s1d2;s2;d3s5;s3d6;s6;d9;s10;s10;;s13;d11;d12;s4s7;s8s11;s12s14;s1;s2;s3;s4;s9;s13;s13;s13;s14;s14;/rC:4.4354,-.3289,0;2.6096,-.5114,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;.8635,-.5044,0;;.005,1.0056,0;-.8685,-.4956,0;-2.6106,-2.4869,0;-1.7421,-1.9913,0;-.8597,1.5079,0;-1.732,.0087,0;4.4438,1.3027,0;.8737,1.5068,0;-.8735,-1.4956,0;4.5875,-.8052,0;2.609,-1.0114,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-2.3628,-2.9212,0;-2.8584,-2.0527,0;-3.0449,-2.7347,0;-1.9899,-1.557,0;-1.4943,-2.4255,0;

Duplicates ChEBI50100

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50100.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50100.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50100.sdf

Formula	C₁₄H₁₀O₅
MW	258.23
InChIKey	CFQAMEDTKHNQTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
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	2.1
logP	2.7159
PSA	69.65
MR	68.3425
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.90615
PM7_Total_Energy_ev	-3329.58584
PM7_Electronic_Energy_ev	-20194.82354
PM7_Dipole_Debye	4.70527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.472
PM7_LUMO_Energy_ev	-1.611
PM7_COSMO_Area_square_ang	268.92
PM7_COSMO_Volue_cubic_ang	280.6
PM7_Electron_Affinity_ev	1.611
PM7_Ionization_Energy_ev	9.472
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-5.5415
PM7_Electronigativity_ev	5.5415
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	3.9064015074418013
OPENEYE_Name	ethyl 7-oxofuro[3,2-g]chromene-6-carboxylate
SMILES	c1coc2c1cc3c(c2)oc(=O)c(c3)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cc2cc3ccoc3cc2oc1=O
InChI	1/C14H10O5/c1-2-17-13(15)10-6-9-5-8-3-4-18-11(8)7-12(9)19-14(10)16/h3-7H,2H2,1H3
InChI_3D	1S/C14H10O5/c1-2-17-13(15)10-6-9-5-8-3-4-18-11(8)7-12(9)19-14(10)16/h3-7H,2H2,1H3
AuxInfo	1/0/N:13,14,1,4,2,9,3,5,6,10,7,8,12,11,16,15,19,17,18/rA:29nCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;;d1;s1d2;s2;d3s5;s3d6;s6;d9;s10;s10;;s13;d11;d12;s4s7;s8s11;s12s14;s1;s2;s3;s4;s9;s13;s13;s13;s14;s14;/rC:4.4354,-.3289,0;2.6096,-.5114,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;.8635,-.5044,0;;.005,1.0056,0;-.8685,-.4956,0;-2.6106,-2.4869,0;-1.7421,-1.9913,0;-.8597,1.5079,0;-1.732,.0087,0;4.4438,1.3027,0;.8737,1.5068,0;-.8735,-1.4956,0;4.5875,-.8052,0;2.609,-1.0114,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-2.3628,-2.9212,0;-2.8584,-2.0527,0;-3.0449,-2.7347,0;-1.9899,-1.557,0;-1.4943,-2.4255,0;
Duplicates	ChEBI50100
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50100.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50100.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50100.sdf