CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190273 (104367)

Formula C₁₀H₈N₂O₆

MW 252.18

InChIKey JGRNMEQUBVRSQR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.42

logP -0.4372

PSA 124.92

MR 59.5294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.10626

PM7_Total_Energy_ev -3475.72989

PM7_Electronic_Energy_ev -21017.89201

PM7_Dipole_Debye 6.64075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 237.78

PM7_COSMO_Volue_cubic_ang 259.16

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -4.964

PM7_Electronigativity_ev 4.964

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 3.178701754385965

OPENEYE_Name 2-(1,3-dihydroxy-4-oxo-2-pyridyl)-1,3-dihydroxy-pyridin-4-one

SMILES c1cn(c(c(c1=O)O)c2c(c(=O)ccn2O)O)O

Canonical_SMILES On1ccc(=O)c(c1c1n(O)ccc(=O)c1O)O

InChI 1/C10H8N2O6/c13-5-1-3-11(17)7(9(5)15)8-10(16)6(14)2-4-12(8)18/h1-4,15-18H

InChI_3D 1S/C10H8N2O6/c13-5-1-3-11(17)7(9(5)15)8-10(16)6(14)2-4-12(8)18/h1-4,15-18H

AuxInfo 1/0/N:1,2,3,4,9,10,5,6,7,8,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:26nCCCCCCCCCCNNOOOOOOHHHHHHHH/rB:;d1;d2;;s5;d5;d6;s1s7;s2s8;s3s5;s4s6;d9;d10;s7;s8;s11;s12;s1;s2;s3;s4;s15;s16;s17;s18;/rC:-.8675,.4975,0;3.47,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;.8675,1.5027,0;1.735,2.0001,0;.8675,.4975,0;1.735,3.0053,0;;2.6025,3.5028,0;0,2.0104,0;2.6025,1.4924,0;0,-1,0;2.6025,4.5028,0;1.7328,-.0038,0;.8697,3.5066,0;0,3.0104,0;2.6025,.4924,0;-1.3001,.2469,0;3.9026,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;1.7321,-.5038,0;.8704,4.0066,0;-.433,3.2604,0;3.0355,.2424,0;

Duplicates ChEBI190273

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190273.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190273.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190273.sdf

Formula	C₁₀H₈N₂O₆
MW	252.18
InChIKey	JGRNMEQUBVRSQR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.42
logP	-0.4372
PSA	124.92
MR	59.5294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.10626
PM7_Total_Energy_ev	-3475.72989
PM7_Electronic_Energy_ev	-21017.89201
PM7_Dipole_Debye	6.64075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	237.78
PM7_COSMO_Volue_cubic_ang	259.16
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-4.964
PM7_Electronigativity_ev	4.964
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	3.178701754385965
OPENEYE_Name	2-(1,3-dihydroxy-4-oxo-2-pyridyl)-1,3-dihydroxy-pyridin-4-one
SMILES	c1cn(c(c(c1=O)O)c2c(c(=O)ccn2O)O)O
Canonical_SMILES	On1ccc(=O)c(c1c1n(O)ccc(=O)c1O)O
InChI	1/C10H8N2O6/c13-5-1-3-11(17)7(9(5)15)8-10(16)6(14)2-4-12(8)18/h1-4,15-18H
InChI_3D	1S/C10H8N2O6/c13-5-1-3-11(17)7(9(5)15)8-10(16)6(14)2-4-12(8)18/h1-4,15-18H
AuxInfo	1/0/N:1,2,3,4,9,10,5,6,7,8,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:26nCCCCCCCCCCNNOOOOOOHHHHHHHH/rB:;d1;d2;;s5;d5;d6;s1s7;s2s8;s3s5;s4s6;d9;d10;s7;s8;s11;s12;s1;s2;s3;s4;s15;s16;s17;s18;/rC:-.8675,.4975,0;3.47,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;.8675,1.5027,0;1.735,2.0001,0;.8675,.4975,0;1.735,3.0053,0;;2.6025,3.5028,0;0,2.0104,0;2.6025,1.4924,0;0,-1,0;2.6025,4.5028,0;1.7328,-.0038,0;.8697,3.5066,0;0,3.0104,0;2.6025,.4924,0;-1.3001,.2469,0;3.9026,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;1.7321,-.5038,0;.8704,4.0066,0;-.433,3.2604,0;3.0355,.2424,0;
Duplicates	ChEBI190273
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190273.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190273.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190273.sdf