CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6137 (2705)

Formula C₁₄H₁₀O₅

MW 258.23

InChIKey CKCXAMWUYPZVFL-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 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 1.8139

PSA 87.74

MR 64.9728

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.81008

PM7_Total_Energy_ev -3329.74988

PM7_Electronic_Energy_ev -20632.24033

PM7_Dipole_Debye 2.69596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.665

PM7_LUMO_Energy_ev -1.971

PM7_COSMO_Area_square_ang 260.02

PM7_COSMO_Volue_cubic_ang 277.92

PM7_Electron_Affinity_ev 1.971

PM7_Ionization_Energy_ev 9.665

PM7_Energy_Gap_ev 7.694

PM7_Global_Hardness_ev 3.847

PM7_Global_Softness_ev 0.25994281258123214

PM7_Chemical_Potential_ev -5.818

PM7_Electronigativity_ev 5.818

PM7_Back_Donation_Energy_ev -0.96175

PM7_Electrophilicity_ev 4.399418247985444

OPENEYE_Name 8-hydroxy-2-[(1~{S})-1-hydroxyethyl]benzo[f]benzofuran-4,9-dione

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc(o3)C(C)O)C2=O

Canonical_SMILES C[C@@H](c1cc2c(o1)C(=O)c1c(C2=O)cccc1O)O

InChI 1/C14H10O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-6,15-16H,1H3

InChI_3D 1S/C14H10O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m0/s1

AuxInfo 1/0/N:13,1,2,3,4,14,5,6,8,10,7,11,12,9,19,18,15,16,17/rA:29cCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;s2;s4;d5;d3s7;d6;d4;s5s6;s7s9;;s10s13;d11;d12;s9s10;s8;s14;s1;s2;s3;s4;s13;s13;s13;s14;s18;s19;/rC:;.8671,-.5065,0;.0051,1.0096,0;4.4389,-.3208,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;.8772,1.5129,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;7.0282,.4874,0;6.0282,.4882,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;.8808,2.5129,0;6.0275,-.5118,0;-.4343,-.2478,0;.8649,-1.0065,0;-.4273,1.2607,0;4.593,-.7964,0;7.0278,-.0126,0;7.0286,.9874,0;7.5282,.4871,0;6.0286,.9882,0;.4487,2.7645,0;5.5943,-.7615,0;

Duplicates ChEBI6137;ChEBI66029_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6137.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6137.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6137.sdf

Formula	C₁₄H₁₀O₅
MW	258.23
InChIKey	CKCXAMWUYPZVFL-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	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	1.8139
PSA	87.74
MR	64.9728
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.81008
PM7_Total_Energy_ev	-3329.74988
PM7_Electronic_Energy_ev	-20632.24033
PM7_Dipole_Debye	2.69596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.665
PM7_LUMO_Energy_ev	-1.971
PM7_COSMO_Area_square_ang	260.02
PM7_COSMO_Volue_cubic_ang	277.92
PM7_Electron_Affinity_ev	1.971
PM7_Ionization_Energy_ev	9.665
PM7_Energy_Gap_ev	7.694
PM7_Global_Hardness_ev	3.847
PM7_Global_Softness_ev	0.25994281258123214
PM7_Chemical_Potential_ev	-5.818
PM7_Electronigativity_ev	5.818
PM7_Back_Donation_Energy_ev	-0.96175
PM7_Electrophilicity_ev	4.399418247985444
OPENEYE_Name	8-hydroxy-2-[(1~{S})-1-hydroxyethyl]benzo[f]benzofuran-4,9-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(o3)C(C)O)C2=O
Canonical_SMILES	C[C@@H](c1cc2c(o1)C(=O)c1c(C2=O)cccc1O)O
InChI	1/C14H10O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-6,15-16H,1H3
InChI_3D	1S/C14H10O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m0/s1
AuxInfo	1/0/N:13,1,2,3,4,14,5,6,8,10,7,11,12,9,19,18,15,16,17/rA:29cCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;s2;s4;d5;d3s7;d6;d4;s5s6;s7s9;;s10s13;d11;d12;s9s10;s8;s14;s1;s2;s3;s4;s13;s13;s13;s14;s18;s19;/rC:;.8671,-.5065,0;.0051,1.0096,0;4.4389,-.3208,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;.8772,1.5129,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;7.0282,.4874,0;6.0282,.4882,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;.8808,2.5129,0;6.0275,-.5118,0;-.4343,-.2478,0;.8649,-1.0065,0;-.4273,1.2607,0;4.593,-.7964,0;7.0278,-.0126,0;7.0286,.9874,0;7.5282,.4871,0;6.0286,.9882,0;.4487,2.7645,0;5.5943,-.7615,0;
Duplicates	ChEBI6137;ChEBI66029_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6137.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6137.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6137.sdf