CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2599 (685)

Formula C₁₆H₁₄O₄

MW 270.28

InChIKey KDXVVZMYSLWJMA-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 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.7535

PSA 63.58

MR 77.999

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.09363

PM7_Total_Energy_ev -3333.53952

PM7_Electronic_Energy_ev -22310.26096

PM7_Dipole_Debye 8.02505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 284.99

PM7_COSMO_Volue_cubic_ang 315.34

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 3.226483568075117

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

SMILES c1coc2c1c(c3c(c2O)oc(=O)cc3)CC=C(C)C

Canonical_SMILES CC(=CCc1c2ccc(=O)oc2c(c2c1cco2)O)C

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

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

AuxInfo 1/0/N:14,15,12,16,9,10,1,2,13,5,4,3,11,8,6,7,17,20,18,19/E:(1,2)/rA:34nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s3;d4;d6s7;s4;d9;s10;;d12;s13;s13;s5s12;d11;s2s6;s7s11;s8;s1;s2;s9;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;2.6096,-.5114,0;3.483,.9962,0;1.7427,.9968,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;2.6074,-2.5114,0;3.4728,-3.0124,0;3.4717,-4.0124,0;4.3394,-2.5133,0;2.6085,-1.5114,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6093,2.5028,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;2.1741,-2.7609,0;2.9717,-4.0118,0;3.9717,-4.0129,0;3.4712,-4.5124,0;4.5889,-2.9466,0;4.0899,-2.08,0;4.7727,-2.2638,0;2.1085,-1.5108,0;3.1085,-1.512,0;2.176,2.7524,0;

Duplicates ChEBI2599

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2599.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2599.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2599.sdf

Formula	C₁₆H₁₄O₄
MW	270.28
InChIKey	KDXVVZMYSLWJMA-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	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.7535
PSA	63.58
MR	77.999
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.09363
PM7_Total_Energy_ev	-3333.53952
PM7_Electronic_Energy_ev	-22310.26096
PM7_Dipole_Debye	8.02505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	284.99
PM7_COSMO_Volue_cubic_ang	315.34
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	3.226483568075117
OPENEYE_Name	9-hydroxy-4-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one
SMILES	c1coc2c1c(c3c(c2O)oc(=O)cc3)CC=C(C)C
Canonical_SMILES	CC(=CCc1c2ccc(=O)oc2c(c2c1cco2)O)C
InChI	1/C16H14O4/c1-9(2)3-4-10-11-5-6-13(17)20-16(11)14(18)15-12(10)7-8-19-15/h3,5-8,18H,4H2,1-2H3
InChI_3D	1S/C16H14O4/c1-9(2)3-4-10-11-5-6-13(17)20-16(11)14(18)15-12(10)7-8-19-15/h3,5-8,18H,4H2,1-2H3
AuxInfo	1/0/N:14,15,12,16,9,10,1,2,13,5,4,3,11,8,6,7,17,20,18,19/E:(1,2)/rA:34nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s3;d4;d6s7;s4;d9;s10;;d12;s13;s13;s5s12;d11;s2s6;s7s11;s8;s1;s2;s9;s10;s12;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;2.6096,-.5114,0;3.483,.9962,0;1.7427,.9968,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;2.6074,-2.5114,0;3.4728,-3.0124,0;3.4717,-4.0124,0;4.3394,-2.5133,0;2.6085,-1.5114,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6093,2.5028,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;2.1741,-2.7609,0;2.9717,-4.0118,0;3.9717,-4.0129,0;3.4712,-4.5124,0;4.5889,-2.9466,0;4.0899,-2.08,0;4.7727,-2.2638,0;2.1085,-1.5108,0;3.1085,-1.512,0;2.176,2.7524,0;
Duplicates	ChEBI2599
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2599.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2599.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2599.sdf