CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193429 (106770)

Formula C₁₆H₁₂O₆

MW 300.27

InChIKey IEPMJEZVWUMMAQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP 2.5854

PSA 100.13

MR 80.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.43883

PM7_Total_Energy_ev -3897.2886

PM7_Electronic_Energy_ev -26021.98568

PM7_Dipole_Debye 3.77081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 297.64

PM7_COSMO_Volue_cubic_ang 323.36

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 3.012024191518812

OPENEYE_Name 7,8-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3ccc(c(c3o2)O)O)OC)O

Canonical_SMILES COc1c(oc2c(c1=O)ccc(c2O)O)c1ccc(cc1)O

InChI 1/C16H12O6/c1-21-16-12(19)10-6-7-11(18)13(20)15(10)22-14(16)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3

InChI_3D 1S/C16H12O6/c1-21-16-12(19)10-6-7-11(18)13(20)15(10)22-14(16)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3

AuxInfo 1/0/N:16,1,2,4,5,3,6,7,10,8,11,14,12,13,9,15,19,20,17,21,22,18/E:(2,3)(4,5)/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s6;s9d11;s7;s8;d13s14;;d14;s9s13;s10;s11;s12;s15s16;s1;s2;s3;s4;s5;s6;s16;s16;s16;s19;s20;s21;/rC:4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3381,-1.5059,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8676,2.5138,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9563,3.5005,0;-1.2998,1.2518,0;.4345,2.7636,0;

Duplicates ChEBI193429

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193429.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193429.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193429.sdf

Formula	C₁₆H₁₂O₆
MW	300.27
InChIKey	IEPMJEZVWUMMAQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	2.5854
PSA	100.13
MR	80.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.43883
PM7_Total_Energy_ev	-3897.2886
PM7_Electronic_Energy_ev	-26021.98568
PM7_Dipole_Debye	3.77081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	297.64
PM7_COSMO_Volue_cubic_ang	323.36
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	3.012024191518812
OPENEYE_Name	7,8-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3ccc(c(c3o2)O)O)OC)O
Canonical_SMILES	COc1c(oc2c(c1=O)ccc(c2O)O)c1ccc(cc1)O
InChI	1/C16H12O6/c1-21-16-12(19)10-6-7-11(18)13(20)15(10)22-14(16)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
InChI_3D	1S/C16H12O6/c1-21-16-12(19)10-6-7-11(18)13(20)15(10)22-14(16)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
AuxInfo	1/0/N:16,1,2,4,5,3,6,7,10,8,11,14,12,13,9,15,19,20,17,21,22,18/E:(2,3)(4,5)/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s6;s9d11;s7;s8;d13s14;;d14;s9s13;s10;s11;s12;s15s16;s1;s2;s3;s4;s5;s6;s16;s16;s16;s19;s20;s21;/rC:4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3381,-1.5059,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8676,2.5138,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9563,3.5005,0;-1.2998,1.2518,0;.4345,2.7636,0;
Duplicates	ChEBI193429
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193429.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193429.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193429.sdf