CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183851 (98609)

Formula C₁₀H₁₃NO₆

MW 243.22

InChIKey CBOKZNLSFMZJJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.18

logP -1.8346

PSA 112.15

MR 55.6714

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.51922

PM7_Total_Energy_ev -3361.20513

PM7_Electronic_Energy_ev -20764.44197

PM7_Dipole_Debye 5.12746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.553

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 240.74

PM7_COSMO_Volue_cubic_ang 264.03

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 9.553

PM7_Energy_Gap_ev 9.031

PM7_Global_Hardness_ev 4.5155

PM7_Global_Softness_ev 0.22145941756173182

PM7_Chemical_Potential_ev -5.0375

PM7_Electronigativity_ev 5.0375

PM7_Back_Donation_Energy_ev -1.128875

PM7_Electrophilicity_ev 2.8099220739674453

OPENEYE_Name 1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-hydroxy-pyridin-2-one

SMILES c1cn(c(=O)cc1O)C2C(C(C(O2)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(cc1=O)O

InChI 1/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2

InChI_3D 1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2/t6-,8-,9-,10-/m1/s1

AuxInfo 1/0/N:1,3,2,10,4,8,5,6,7,9,11,17,14,12,15,16,13/rA:30cCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s6;s6;s7;s8;s3s5s9;d5;s8s9;s4;s6;s7;s10;s1;s2;s3;s6;s7;s8;s9;s10;s10;s14;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;-.6599,4.492,0;.2069,3.9904,0;-1.4019,3.8218,0;0,3.0104,0;-2.9196,2.9506,0;0,2.0104,0;1.735,2.0001,0;-.9992,2.9061,0;0,-1,0;.369,5.9076,0;1.8716,3.4505,0;-3.7869,2.4527,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.0317,4.8263,0;.4104,4.4471,0;-1.6956,4.2264,0;.4973,2.9585,0;-3.1686,3.3842,0;-2.6707,2.5169,0;.433,-1.25,0;.1657,6.3644,0;2.2429,3.7853,0;-4.2193,2.7038,0;

Duplicates ChEBI183851

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183851.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183851.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183851.sdf

Formula	C₁₀H₁₃NO₆
MW	243.22
InChIKey	CBOKZNLSFMZJJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.18
logP	-1.8346
PSA	112.15
MR	55.6714
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.51922
PM7_Total_Energy_ev	-3361.20513
PM7_Electronic_Energy_ev	-20764.44197
PM7_Dipole_Debye	5.12746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.553
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	240.74
PM7_COSMO_Volue_cubic_ang	264.03
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	9.553
PM7_Energy_Gap_ev	9.031
PM7_Global_Hardness_ev	4.5155
PM7_Global_Softness_ev	0.22145941756173182
PM7_Chemical_Potential_ev	-5.0375
PM7_Electronigativity_ev	5.0375
PM7_Back_Donation_Energy_ev	-1.128875
PM7_Electrophilicity_ev	2.8099220739674453
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-hydroxy-pyridin-2-one
SMILES	c1cn(c(=O)cc1O)C2C(C(C(O2)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(cc1=O)O
InChI	1/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2
InChI_3D	1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2/t6-,8-,9-,10-/m1/s1
AuxInfo	1/0/N:1,3,2,10,4,8,5,6,7,9,11,17,14,12,15,16,13/rA:30cCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;s6;s6;s7;s8;s3s5s9;d5;s8s9;s4;s6;s7;s10;s1;s2;s3;s6;s7;s8;s9;s10;s10;s14;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;-.6599,4.492,0;.2069,3.9904,0;-1.4019,3.8218,0;0,3.0104,0;-2.9196,2.9506,0;0,2.0104,0;1.735,2.0001,0;-.9992,2.9061,0;0,-1,0;.369,5.9076,0;1.8716,3.4505,0;-3.7869,2.4527,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.0317,4.8263,0;.4104,4.4471,0;-1.6956,4.2264,0;.4973,2.9585,0;-3.1686,3.3842,0;-2.6707,2.5169,0;.433,-1.25,0;.1657,6.3644,0;2.2429,3.7853,0;-4.2193,2.7038,0;
Duplicates	ChEBI183851
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183851.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183851.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183851.sdf