CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27748 (7799)

Formula C₁₁H₁₄NO₆

MW 256.23

InChIKey PUEDDPCUCPRQNY-QHHHZRHCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

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 -3.31

logP -1.7162

PSA 111.1

MR 58.6767

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.07064

PM7_Total_Energy_ev -3490.90803

PM7_Electronic_Energy_ev -22204.43957

PM7_Dipole_Debye 3.28663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.935

PM7_LUMO_Energy_ev -5.56

PM7_COSMO_Area_square_ang 255.9

PM7_COSMO_Volue_cubic_ang 283.81

PM7_Electron_Affinity_ev 5.56

PM7_Ionization_Energy_ev 13.935

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -9.7475

PM7_Electronigativity_ev 9.7475

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 11.344926119402984

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

SMILES c1cc(c[n+](c1)C2C(C(C(O2)CO)O)O)C(=O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)[n+]1cccc(c1)C(=O)O

InChI 1/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/fC11H14NO6/h16H/q+1

InChI_3D 1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/t7-,8-,9-,10-/m1/s1

AuxInfo 1/1/N:1,2,3,4,11,5,9,7,8,10,6,12,18,16,17,13,15,14/E:(16,17)/F:1,2,3,4,11,5,9,7,8,10,6,12,18,16,17,15,13,14/CRV:12+1,17-1/rA:32cCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;d3s4s10;d6;s9s10;s6;s7;s8;s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s11;s15;s16;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.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;1.7313,-1.0038,0;.9992,2.9061,0;2.5995,.495,0;-.369,5.9076,0;-1.8716,3.4505,0;3.7869,2.4527,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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;3.0322,.2444,0;-.1657,6.3644,0;-2.243,3.7853,0;4.2193,2.7038,0;

Duplicates ChEBI27748

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27748.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27748.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27748.sdf

Formula	C₁₁H₁₄NO₆
MW	256.23
InChIKey	PUEDDPCUCPRQNY-QHHHZRHCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
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	-3.31
logP	-1.7162
PSA	111.1
MR	58.6767
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.07064
PM7_Total_Energy_ev	-3490.90803
PM7_Electronic_Energy_ev	-22204.43957
PM7_Dipole_Debye	3.28663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.935
PM7_LUMO_Energy_ev	-5.56
PM7_COSMO_Area_square_ang	255.9
PM7_COSMO_Volue_cubic_ang	283.81
PM7_Electron_Affinity_ev	5.56
PM7_Ionization_Energy_ev	13.935
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-9.7475
PM7_Electronigativity_ev	9.7475
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	11.344926119402984
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid
SMILES	c1cc(c[n+](c1)C2C(C(C(O2)CO)O)O)C(=O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)[n+]1cccc(c1)C(=O)O
InChI	1/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/fC11H14NO6/h16H/q+1
InChI_3D	1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/t7-,8-,9-,10-/m1/s1
AuxInfo	1/1/N:1,2,3,4,11,5,9,7,8,10,6,12,18,16,17,13,15,14/E:(16,17)/F:1,2,3,4,11,5,9,7,8,10,6,12,18,16,17,15,13,14/CRV:12+1,17-1/rA:32cCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;d3s4s10;d6;s9s10;s6;s7;s8;s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s11;s15;s16;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.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;1.7313,-1.0038,0;.9992,2.9061,0;2.5995,.495,0;-.369,5.9076,0;-1.8716,3.4505,0;3.7869,2.4527,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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;3.0322,.2444,0;-.1657,6.3644,0;-2.243,3.7853,0;4.2193,2.7038,0;
Duplicates	ChEBI27748
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27748.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27748.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27748.sdf