CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6385 (2790)

Formula C₁₁H₁₀O₄

MW 206.2

InChIKey SCZKCXUGDWJJGV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP 1.7666

PSA 70.67

MR 56.303

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.00143

PM7_Total_Energy_ev -2667.27237

PM7_Electronic_Energy_ev -15089.8522

PM7_Dipole_Debye 2.14815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.542

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 218.66

PM7_COSMO_Volue_cubic_ang 227.93

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 9.542

PM7_Energy_Gap_ev 8.79

PM7_Global_Hardness_ev 4.395

PM7_Global_Softness_ev 0.22753128555176336

PM7_Chemical_Potential_ev -5.147

PM7_Electronigativity_ev 5.147

PM7_Back_Donation_Energy_ev -1.09875

PM7_Electrophilicity_ev 3.0138349260523323

OPENEYE_Name 3-ethyl-5,7-dihydroxy-chromen-4-one

SMILES c1c2c(c(cc1O)O)c(=O)c(co2)CC

Canonical_SMILES CCc1coc2c(c1=O)c(O)cc(c2)O

InChI 1/C11H10O4/c1-2-6-5-15-9-4-7(12)3-8(13)10(9)11(6)14/h3-5,12-13H,2H2,1H3

InChI_3D 1S/C11H10O4/c1-2-6-5-15-9-4-7(12)3-8(13)10(9)11(6)14/h3-5,12-13H,2H2,1H3

AuxInfo 1/0/N:10,11,2,1,7,9,5,6,4,3,8,14,15,12,13/rA:25nCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3;d7s8;;s9s10;d8;s4s7;s5;s6;s1;s2;s7;s10;s10;s10;s11;s11;s14;s15;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2055,-1.0082,0;4.3408,-.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;5.4566,-.5759,0;4.9543,-1.4406,0;5.6378,-1.2594,0;4.5919,-.0736,0;4.0896,-.9383,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI6385

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6385.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6385.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6385.sdf

Formula	C₁₁H₁₀O₄
MW	206.2
InChIKey	SCZKCXUGDWJJGV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	1.7666
PSA	70.67
MR	56.303
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.00143
PM7_Total_Energy_ev	-2667.27237
PM7_Electronic_Energy_ev	-15089.8522
PM7_Dipole_Debye	2.14815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.542
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	218.66
PM7_COSMO_Volue_cubic_ang	227.93
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	9.542
PM7_Energy_Gap_ev	8.79
PM7_Global_Hardness_ev	4.395
PM7_Global_Softness_ev	0.22753128555176336
PM7_Chemical_Potential_ev	-5.147
PM7_Electronigativity_ev	5.147
PM7_Back_Donation_Energy_ev	-1.09875
PM7_Electrophilicity_ev	3.0138349260523323
OPENEYE_Name	3-ethyl-5,7-dihydroxy-chromen-4-one
SMILES	c1c2c(c(cc1O)O)c(=O)c(co2)CC
Canonical_SMILES	CCc1coc2c(c1=O)c(O)cc(c2)O
InChI	1/C11H10O4/c1-2-6-5-15-9-4-7(12)3-8(13)10(9)11(6)14/h3-5,12-13H,2H2,1H3
InChI_3D	1S/C11H10O4/c1-2-6-5-15-9-4-7(12)3-8(13)10(9)11(6)14/h3-5,12-13H,2H2,1H3
AuxInfo	1/0/N:10,11,2,1,7,9,5,6,4,3,8,14,15,12,13/rA:25nCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3;d7s8;;s9s10;d8;s4s7;s5;s6;s1;s2;s7;s10;s10;s10;s11;s11;s14;s15;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2055,-1.0082,0;4.3408,-.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;5.4566,-.5759,0;4.9543,-1.4406,0;5.6378,-1.2594,0;4.5919,-.0736,0;4.0896,-.9383,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI6385
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6385.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6385.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6385.sdf