CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3162 (1059)

Formula C₁₆H₁₀O₆

MW 298.25

InChIKey GCAIEHBYLQNGAF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 1.5641

PSA 93.81

MR 77.53

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.86892

PM7_Total_Energy_ev -3869.62161

PM7_Electronic_Energy_ev -24838.36962

PM7_Dipole_Debye 2.60577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.867

PM7_LUMO_Energy_ev -1.927

PM7_COSMO_Area_square_ang 293.37

PM7_COSMO_Volue_cubic_ang 320.2

PM7_Electron_Affinity_ev 1.927

PM7_Ionization_Energy_ev 9.867

PM7_Energy_Gap_ev 7.94

PM7_Global_Hardness_ev 3.97

PM7_Global_Softness_ev 0.2518891687657431

PM7_Chemical_Potential_ev -5.897

PM7_Electronigativity_ev 5.897

PM7_Back_Donation_Energy_ev -0.9925

PM7_Electrophilicity_ev 4.379673677581864

OPENEYE_Name 2-(7-hydroxy-4-oxo-chromen-3-yl)-5-methoxy-1,4-benzoquinone

SMILES c1cc(cc2c1c(=O)c(co2)C3=CC(=O)C(=CC3=O)OC)O

Canonical_SMILES COC1=CC(=O)C(=CC1=O)c1coc2c(c1=O)ccc(c2)O

InChI 1/C16H10O6/c1-21-15-6-12(18)10(5-13(15)19)11-7-22-14-4-8(17)2-3-9(14)16(11)20/h2-7,17H,1H3

InChI_3D 1S/C16H10O6/c1-21-15-6-12(18)10(5-13(15)19)11-7-22-14-4-8(17)2-3-9(14)16(11)20/h2-7,17H,1H3

AuxInfo 1/0/N:16,2,1,3,7,8,9,6,4,11,12,15,14,5,13,10,21,19,18,17,22,20/rA:32nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s4;d7;d9s10s11;d8;s7s13;s8s11;;d10;d14;d15;s5s9;s6;s13s16;s1;s2;s3;s7;s8;s9;s16;s16;s16;s21;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;4.3351,-1.5111,0;6.0758,-.5157,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;3.4761,-.0036,0;6.0701,-1.5209,0;5.1998,-2.0135,0;5.2111,-.0031,0;7.8021,-1.5331,0;2.5999,-1.5032,0;5.1942,-3.0135,0;5.2168,.9969,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9326,-2.027,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9011,-1.7593,0;6.5109,-.2694,0;3.911,1.2524,0;7.5552,-1.0983,0;8.049,-1.9679,0;8.2369,-1.2862,0;-1.2998,1.2518,0;

Duplicates ChEBI3162

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3162.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3162.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3162.sdf

Formula	C₁₆H₁₀O₆
MW	298.25
InChIKey	GCAIEHBYLQNGAF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	1.5641
PSA	93.81
MR	77.53
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.86892
PM7_Total_Energy_ev	-3869.62161
PM7_Electronic_Energy_ev	-24838.36962
PM7_Dipole_Debye	2.60577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.867
PM7_LUMO_Energy_ev	-1.927
PM7_COSMO_Area_square_ang	293.37
PM7_COSMO_Volue_cubic_ang	320.2
PM7_Electron_Affinity_ev	1.927
PM7_Ionization_Energy_ev	9.867
PM7_Energy_Gap_ev	7.94
PM7_Global_Hardness_ev	3.97
PM7_Global_Softness_ev	0.2518891687657431
PM7_Chemical_Potential_ev	-5.897
PM7_Electronigativity_ev	5.897
PM7_Back_Donation_Energy_ev	-0.9925
PM7_Electrophilicity_ev	4.379673677581864
OPENEYE_Name	2-(7-hydroxy-4-oxo-chromen-3-yl)-5-methoxy-1,4-benzoquinone
SMILES	c1cc(cc2c1c(=O)c(co2)C3=CC(=O)C(=CC3=O)OC)O
Canonical_SMILES	COC1=CC(=O)C(=CC1=O)c1coc2c(c1=O)ccc(c2)O
InChI	1/C16H10O6/c1-21-15-6-12(18)10(5-13(15)19)11-7-22-14-4-8(17)2-3-9(14)16(11)20/h2-7,17H,1H3
InChI_3D	1S/C16H10O6/c1-21-15-6-12(18)10(5-13(15)19)11-7-22-14-4-8(17)2-3-9(14)16(11)20/h2-7,17H,1H3
AuxInfo	1/0/N:16,2,1,3,7,8,9,6,4,11,12,15,14,5,13,10,21,19,18,17,22,20/rA:32nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s4;d7;d9s10s11;d8;s7s13;s8s11;;d10;d14;d15;s5s9;s6;s13s16;s1;s2;s3;s7;s8;s9;s16;s16;s16;s21;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;4.3351,-1.5111,0;6.0758,-.5157,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;3.4761,-.0036,0;6.0701,-1.5209,0;5.1998,-2.0135,0;5.2111,-.0031,0;7.8021,-1.5331,0;2.5999,-1.5032,0;5.1942,-3.0135,0;5.2168,.9969,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9326,-2.027,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9011,-1.7593,0;6.5109,-.2694,0;3.911,1.2524,0;7.5552,-1.0983,0;8.049,-1.9679,0;8.2369,-1.2862,0;-1.2998,1.2518,0;
Duplicates	ChEBI3162
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3162.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3162.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3162.sdf