CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4040 (1638)

Formula C₁₄H₁₀O₄

MW 242.23

InChIKey KFMPVUGBZZOSGH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.9895

PSA 60.42

MR 64.145

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.26268

PM7_Total_Energy_ev -3033.01151

PM7_Electronic_Energy_ev -18520.16179

PM7_Dipole_Debye 1.08271

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.349

PM7_LUMO_Energy_ev -1.909

PM7_COSMO_Area_square_ang 257.18

PM7_COSMO_Volue_cubic_ang 272.24

PM7_Electron_Affinity_ev 1.909

PM7_Ionization_Energy_ev 9.349

PM7_Energy_Gap_ev 7.44

PM7_Global_Hardness_ev 3.72

PM7_Global_Softness_ev 0.26881720430107525

PM7_Chemical_Potential_ev -5.629

PM7_Electronigativity_ev 5.629

PM7_Back_Donation_Energy_ev -0.93

PM7_Electrophilicity_ev 4.258822715053763

OPENEYE_Name 2-isopropenyl-5-methyl-furo[3,2-f]benzofuran-4,8-dione

SMILES c1c2c(oc1C(=C)C)C(=O)c3c(c(co3)C)C2=O

Canonical_SMILES CC(=C)c1cc2c(o1)C(=O)c1c(C2=O)c(C)co1

InChI 1/C14H10O4/c1-6(2)9-4-8-11(15)10-7(3)5-17-14(10)12(16)13(8)18-9/h4-5H,1H2,2-3H3

InChI_3D 1S/C14H10O4/c1-6(2)9-4-8-11(15)10-7(3)5-17-14(10)12(16)13(8)18-9/h4-5H,1H2,2-3H3

AuxInfo 1/0/N:11,14,13,1,2,12,5,3,8,4,9,10,6,7,15,16,17,18/rA:28nCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;s1;;d2s4;d3;d4;d1;s3s4;s6s7;;s8d11;s5;s12;d9;d10;s2s7;s6s8;s1;s2;s11;s11;s13;s13;s13;s14;s14;s14;/rC:4.2423,.8089,0;;3.2903,.4998,0;1.5554,.5054,0;.5942,.8178,0;3.2903,-.5011,0;1.5554,-.5054,0;4.8306,-.0007,0;2.4229,1.0075,0;2.4229,-1.0029,0;6.3306,-.8668,0;5.8306,-.0007,0;.2852,1.7689,0;6.3306,.8653,0;2.4253,2.0075,0;2.4248,-2.0029,0;.5941,-.8175,0;4.2421,-.8105,0;4.3968,1.2844,0;-.5,0,0;6.0806,-1.2998,0;6.8306,-.8668,0;.7608,1.9234,0;-.1903,1.6144,0;.1308,2.2444,0;5.8976,1.1153,0;6.7636,.6153,0;6.5806,1.2983,0;

Duplicates ChEBI4040

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4040.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4040.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4040.sdf

Formula	C₁₄H₁₀O₄
MW	242.23
InChIKey	KFMPVUGBZZOSGH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.9895
PSA	60.42
MR	64.145
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.26268
PM7_Total_Energy_ev	-3033.01151
PM7_Electronic_Energy_ev	-18520.16179
PM7_Dipole_Debye	1.08271
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.349
PM7_LUMO_Energy_ev	-1.909
PM7_COSMO_Area_square_ang	257.18
PM7_COSMO_Volue_cubic_ang	272.24
PM7_Electron_Affinity_ev	1.909
PM7_Ionization_Energy_ev	9.349
PM7_Energy_Gap_ev	7.44
PM7_Global_Hardness_ev	3.72
PM7_Global_Softness_ev	0.26881720430107525
PM7_Chemical_Potential_ev	-5.629
PM7_Electronigativity_ev	5.629
PM7_Back_Donation_Energy_ev	-0.93
PM7_Electrophilicity_ev	4.258822715053763
OPENEYE_Name	2-isopropenyl-5-methyl-furo[3,2-f]benzofuran-4,8-dione
SMILES	c1c2c(oc1C(=C)C)C(=O)c3c(c(co3)C)C2=O
Canonical_SMILES	CC(=C)c1cc2c(o1)C(=O)c1c(C2=O)c(C)co1
InChI	1/C14H10O4/c1-6(2)9-4-8-11(15)10-7(3)5-17-14(10)12(16)13(8)18-9/h4-5H,1H2,2-3H3
InChI_3D	1S/C14H10O4/c1-6(2)9-4-8-11(15)10-7(3)5-17-14(10)12(16)13(8)18-9/h4-5H,1H2,2-3H3
AuxInfo	1/0/N:11,14,13,1,2,12,5,3,8,4,9,10,6,7,15,16,17,18/rA:28nCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;s1;;d2s4;d3;d4;d1;s3s4;s6s7;;s8d11;s5;s12;d9;d10;s2s7;s6s8;s1;s2;s11;s11;s13;s13;s13;s14;s14;s14;/rC:4.2423,.8089,0;;3.2903,.4998,0;1.5554,.5054,0;.5942,.8178,0;3.2903,-.5011,0;1.5554,-.5054,0;4.8306,-.0007,0;2.4229,1.0075,0;2.4229,-1.0029,0;6.3306,-.8668,0;5.8306,-.0007,0;.2852,1.7689,0;6.3306,.8653,0;2.4253,2.0075,0;2.4248,-2.0029,0;.5941,-.8175,0;4.2421,-.8105,0;4.3968,1.2844,0;-.5,0,0;6.0806,-1.2998,0;6.8306,-.8668,0;.7608,1.9234,0;-.1903,1.6144,0;.1308,2.2444,0;5.8976,1.1153,0;6.7636,.6153,0;6.5806,1.2983,0;
Duplicates	ChEBI4040
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4040.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4040.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4040.sdf