CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181216 (96854)

Formula C₁₆H₁₄O₄

MW 270.28

InChIKey YCWBXVBPBPUAQF-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 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.3233

PSA 63.58

MR 77.9678

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.67529

PM7_Total_Energy_ev -3333.77132

PM7_Electronic_Energy_ev -22254.26604

PM7_Dipole_Debye 4.42673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 288.41

PM7_COSMO_Volue_cubic_ang 315.51

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 3.4048289236513454

OPENEYE_Name 9-[(~{E})-3-hydroxy-3-methyl-but-1-enyl]furo[3,2-g]chromen-7-one

SMILES c1coc2c1cc3c(c2C=CC(C)(C)O)oc(=O)cc3

Canonical_SMILES O=c1ccc2c(o1)c(/C=C/C(O)(C)C)c1c(c2)cco1

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

InChI_3D 1S/C16H14O4/c1-16(2,18)7-5-12-14-11(6-8-19-14)9-10-3-4-13(17)20-15(10)12/h3-9,18H,1-2H3/b7-5+

AuxInfo 1/0/N:14,15,9,10,12,1,13,3,2,5,4,6,11,7,8,16,17,20,18,19/E:(1,2)/rA:34nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s4d6;d5s6;s5;d9;s10;s6;w12;;;s13s14s15;d11;s3s7;s8s11;s16;s1;s2;s3;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s20;/rC:4.4354,-.3289,0;2.6096,-.5114,0;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;.8635,-.5044,0;;.005,1.0056,0;2.6093,2.5028,0;1.7428,3.0019,0;.7417,4.0009,0;2.7417,4.0029,0;1.7417,4.0019,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;1.7407,5.0019,0;4.5875,-.8052,0;2.609,-1.0114,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;3.042,2.7532,0;1.31,2.7515,0;.7422,3.5009,0;.7412,4.5009,0;.2417,4.0004,0;2.7412,4.5029,0;2.7422,3.5029,0;3.2417,4.0034,0;1.3075,5.2515,0;

Duplicates ChEBI181216

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181216.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181216.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181216.sdf

Formula	C₁₆H₁₄O₄
MW	270.28
InChIKey	YCWBXVBPBPUAQF-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	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.3233
PSA	63.58
MR	77.9678
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.67529
PM7_Total_Energy_ev	-3333.77132
PM7_Electronic_Energy_ev	-22254.26604
PM7_Dipole_Debye	4.42673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	288.41
PM7_COSMO_Volue_cubic_ang	315.51
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	3.4048289236513454
OPENEYE_Name	9-[(~{E})-3-hydroxy-3-methyl-but-1-enyl]furo[3,2-g]chromen-7-one
SMILES	c1coc2c1cc3c(c2C=CC(C)(C)O)oc(=O)cc3
Canonical_SMILES	O=c1ccc2c(o1)c(/C=C/C(O)(C)C)c1c(c2)cco1
InChI	1/C16H14O4/c1-16(2,18)7-5-12-14-11(6-8-19-14)9-10-3-4-13(17)20-15(10)12/h3-9,18H,1-2H3
InChI_3D	1S/C16H14O4/c1-16(2,18)7-5-12-14-11(6-8-19-14)9-10-3-4-13(17)20-15(10)12/h3-9,18H,1-2H3/b7-5+
AuxInfo	1/0/N:14,15,9,10,12,1,13,3,2,5,4,6,11,7,8,16,17,20,18,19/E:(1,2)/rA:34nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s4d6;d5s6;s5;d9;s10;s6;w12;;;s13s14s15;d11;s3s7;s8s11;s16;s1;s2;s3;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s20;/rC:4.4354,-.3289,0;2.6096,-.5114,0;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;.8635,-.5044,0;;.005,1.0056,0;2.6093,2.5028,0;1.7428,3.0019,0;.7417,4.0009,0;2.7417,4.0029,0;1.7417,4.0019,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;1.7407,5.0019,0;4.5875,-.8052,0;2.609,-1.0114,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;3.042,2.7532,0;1.31,2.7515,0;.7422,3.5009,0;.7412,4.5009,0;.2417,4.0004,0;2.7412,4.5029,0;2.7422,3.5029,0;3.2417,4.0034,0;1.3075,5.2515,0;
Duplicates	ChEBI181216
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181216.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181216.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181216.sdf