CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194133 (107455)

Formula C₁₄H₁₂O₅

MW 260.25

InChIKey SESQTYVCZUNWHX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 2.3103

PSA 86.99

MR 69.3965

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.45202

PM7_Total_Energy_ev -3358.40284

PM7_Electronic_Energy_ev -21473.16754

PM7_Dipole_Debye 2.90508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 258.91

PM7_COSMO_Volue_cubic_ang 280.03

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 2.869476679462572

OPENEYE_Name (2~{R})-5,6,8-trihydroxy-2-methyl-2,3-dihydrobenzo[g]chromen-4-one

SMILES c1c2cc(cc(c2c(c3c1OC(CC3=O)C)O)O)O

Canonical_SMILES C[C@@H]1CC(=O)c2c(O1)cc1c(c2O)c(O)cc(c1)O

InChI 1/C14H12O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h3-6,15,17-18H,2H2,1H3

InChI_3D 1S/C14H12O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h3-6,15,17-18H,2H2,1H3/t6-/m1/s1

AuxInfo 1/0/N:14,12,2,1,3,13,4,8,11,9,7,5,6,10,17,15,18,19,16/rA:31cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;s11;s12;s13;d11;s7s13;s8;s9;s10;s1;s2;s3;s12;s12;s13;s14;s14;s14;s17;s18;s19;/rC:2.6038,-1.5045,0;.8679,-1.5034,0;;1.7371,-1.0056,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;0,-1.0056,0;.8679,.5078,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;5.2158,-1.0053,0;5.8119,-2.6506,0;4.3398,1.5093,0;4.3422,-1.5069,0;-.8653,-1.5068,0;.8679,1.5078,0;2.5985,1.5067,0;2.6033,-2.0045,0;.8677,-2.0034,0;-.4337,.2487,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9187,0;5.3418,-2.821,0;6.282,-2.4803,0;5.9823,-3.1207,0;-.8646,-2.0068,0;.4349,1.7578,0;2.1648,1.7555,0;

Duplicates ChEBI194133

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194133.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194133.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194133.sdf

Formula	C₁₄H₁₂O₅
MW	260.25
InChIKey	SESQTYVCZUNWHX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	2.3103
PSA	86.99
MR	69.3965
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.45202
PM7_Total_Energy_ev	-3358.40284
PM7_Electronic_Energy_ev	-21473.16754
PM7_Dipole_Debye	2.90508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	258.91
PM7_COSMO_Volue_cubic_ang	280.03
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	2.869476679462572
OPENEYE_Name	(2~{R})-5,6,8-trihydroxy-2-methyl-2,3-dihydrobenzo[g]chromen-4-one
SMILES	c1c2cc(cc(c2c(c3c1OC(CC3=O)C)O)O)O
Canonical_SMILES	C[C@@H]1CC(=O)c2c(O1)cc1c(c2O)c(O)cc(c1)O
InChI	1/C14H12O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h3-6,15,17-18H,2H2,1H3
InChI_3D	1S/C14H12O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h3-6,15,17-18H,2H2,1H3/t6-/m1/s1
AuxInfo	1/0/N:14,12,2,1,3,13,4,8,11,9,7,5,6,10,17,15,18,19,16/rA:31cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;s11;s12;s13;d11;s7s13;s8;s9;s10;s1;s2;s3;s12;s12;s13;s14;s14;s14;s17;s18;s19;/rC:2.6038,-1.5045,0;.8679,-1.5034,0;;1.7371,-1.0056,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;0,-1.0056,0;.8679,.5078,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;5.2158,-1.0053,0;5.8119,-2.6506,0;4.3398,1.5093,0;4.3422,-1.5069,0;-.8653,-1.5068,0;.8679,1.5078,0;2.5985,1.5067,0;2.6033,-2.0045,0;.8677,-2.0034,0;-.4337,.2487,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9187,0;5.3418,-2.821,0;6.282,-2.4803,0;5.9823,-3.1207,0;-.8646,-2.0068,0;.4349,1.7578,0;2.1648,1.7555,0;
Duplicates	ChEBI194133
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194133.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194133.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194133.sdf