CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15984_t0 (5319)

Formula C₁₃H₁₆N₂O₆

MW 296.28

InChIKey JYWZXKMMEIJNKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.42

logP 0.166

PSA 139.45

MR 73.4026

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.40714

PM7_Total_Energy_ev -3953.83422

PM7_Electronic_Energy_ev -26668.71261

PM7_Dipole_Debye 9.47799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 296.53

PM7_COSMO_Volue_cubic_ang 330.93

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -4.96

PM7_Electronigativity_ev 4.96

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 2.987081107333657

OPENEYE_Name (2~{R},3~{R},5~{S},6~{S})-2,6-dihydroxy-3-(hydroxymethyl)-5-(4-nitroanilino)cyclohexanone

SMILES c1cc(ccc1NC2CC(C(C(=O)C2O)O)CO)[N+](=O)[O-]

Canonical_SMILES OC[C@H]1C[C@H](Nc2ccc(cc2)[N](=O)O)[C@@H](C(=O)[C@@H]1O)O

InChI 1/C13H16N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-12,14,16-18H,5-6H2

InChI_3D 1S/C13H17N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-12,14,16-18H,5-6H2,(H,20,21)/t7-,10+,11-,12+/m1/s1

AuxInfo 1/0/N:1,2,3,4,8,13,11,5,6,12,9,10,7,14,15,21,19,20,17,16,18/E:(1,2)(3,4)(20,21)/CRV:15.5/rA:37cCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s7;s8s9;s8s10;s11;s5s12;s6;s15;d7;d15;s9;s10;s13;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s13;s13;s14;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.8492,-2.985,0;.8679,-2.6437,0;2.2116,-3.7555,0;2.5062,-2.0457,0;1.221,-3.5848,0;1.5155,-1.875,0;1.2313,-5.3348,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;3.8346,-3.1548,0;.866,3.5104,0;3.0805,-4.2504,0;2.501,-.2957,0;1.2372,-6.3348,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4364,-2.8963,0;.5458,-2.2613,0;2.0429,-4.2261,0;2.9984,-1.9578,0;.7293,-3.6755,0;1.6856,-1.4048,0;1.7313,-5.3318,0;.7313,-5.3377,0;-.433,-1.25,0;3.0835,-4.7504,0;2.9332,-.0444,0;1.6717,-6.5822,0;

Duplicates ChEBI15984_t0;ChEBI15984_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15984_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15984_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15984_t0.sdf

Formula	C₁₃H₁₆N₂O₆
MW	296.28
InChIKey	JYWZXKMMEIJNKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.42
logP	0.166
PSA	139.45
MR	73.4026
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.40714
PM7_Total_Energy_ev	-3953.83422
PM7_Electronic_Energy_ev	-26668.71261
PM7_Dipole_Debye	9.47799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	296.53
PM7_COSMO_Volue_cubic_ang	330.93
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-4.96
PM7_Electronigativity_ev	4.96
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	2.987081107333657
OPENEYE_Name	(2~{R},3~{R},5~{S},6~{S})-2,6-dihydroxy-3-(hydroxymethyl)-5-(4-nitroanilino)cyclohexanone
SMILES	c1cc(ccc1NC2CC(C(C(=O)C2O)O)CO)[N+](=O)[O-]
Canonical_SMILES	OC[C@H]1C[C@H](Nc2ccc(cc2)[N](=O)O)[C@@H](C(=O)[C@@H]1O)O
InChI	1/C13H16N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-12,14,16-18H,5-6H2
InChI_3D	1S/C13H17N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-12,14,16-18H,5-6H2,(H,20,21)/t7-,10+,11-,12+/m1/s1
AuxInfo	1/0/N:1,2,3,4,8,13,11,5,6,12,9,10,7,14,15,21,19,20,17,16,18/E:(1,2)(3,4)(20,21)/CRV:15.5/rA:37cCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s7;s8s9;s8s10;s11;s5s12;s6;s15;d7;d15;s9;s10;s13;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s13;s13;s14;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.8492,-2.985,0;.8679,-2.6437,0;2.2116,-3.7555,0;2.5062,-2.0457,0;1.221,-3.5848,0;1.5155,-1.875,0;1.2313,-5.3348,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;3.8346,-3.1548,0;.866,3.5104,0;3.0805,-4.2504,0;2.501,-.2957,0;1.2372,-6.3348,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4364,-2.8963,0;.5458,-2.2613,0;2.0429,-4.2261,0;2.9984,-1.9578,0;.7293,-3.6755,0;1.6856,-1.4048,0;1.7313,-5.3318,0;.7313,-5.3377,0;-.433,-1.25,0;3.0835,-4.7504,0;2.9332,-.0444,0;1.6717,-6.5822,0;
Duplicates	ChEBI15984_t0;ChEBI15984_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15984_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15984_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15984_t0.sdf