CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3202 (1104)

Formula C₁₂H₁₅NO₇

MW 285.25

InChIKey ASJDJBXXEHTEBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.96

logP -1.9617

PSA 129.34

MR 63.1697

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.8099

PM7_Total_Energy_ev -3929.54263

PM7_Electronic_Energy_ev -25724.96848

PM7_Dipole_Debye 2.36807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.694

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 283.19

PM7_COSMO_Volue_cubic_ang 313.84

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 10.694

PM7_Energy_Gap_ev 9.706

PM7_Global_Hardness_ev 4.853

PM7_Global_Softness_ev 0.20605810838656502

PM7_Chemical_Potential_ev -5.841

PM7_Electronigativity_ev 5.841

PM7_Back_Donation_Energy_ev -1.21325

PM7_Electrophilicity_ev 3.5150711930764476

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl pyridine-3-carboxylate

SMILES c1cc(cnc1)C(=O)OCC2C(C(C(C(O2)O)O)O)O

Canonical_SMILES O[C@H]1O[C@H](COC(=O)c2cccnc2)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C12H15NO7/c14-8-7(20-12(18)10(16)9(8)15)5-19-11(17)6-2-1-3-13-4-6/h1-4,7-10,12,14-16,18H,5H2

InChI_3D 1S/C12H15NO7/c14-8-7(20-12(18)10(16)9(8)15)5-19-11(17)6-2-1-3-13-4-6/h1-4,7-10,12,14-16,18H,5H2/t7-,8-,9+,10-,12+/m1/s1

AuxInfo 1/0/N:1,2,3,4,12,5,10,8,7,9,6,11,13,17,16,18,14,19,20,15/rA:35cCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;s10;d3s4;d6;s10s11;s7;s8;s9;s11;s6s12;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s16;s17;s18;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;6.6064,-1.4858,0;5.6211,-1.657,0;6.9562,-.5489,0;4.9791,-.8835,0;6.3142,.2246,0;3.4648,-.0063,0;0,2.0104,0;1.7313,-1.0038,0;5.3224,.0612,0;8.3278,-1.8006,0;6.214,-3.3035,0;8.0895,.7845,0;5.9809,1.1674,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.6042,-1.9857,0;5.187,-1.905,0;7.3873,-.8021,0;4.6564,-1.2654,0;6.749,.4714,0;3.2142,-.4389,0;3.7155,.4264,0;8.4958,-2.2715,0;5.8912,-3.6854,0;8.5814,.6946,0;5.4894,1.2588,0;

Duplicates ChEBI3202

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3202.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3202.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3202.sdf

Formula	C₁₂H₁₅NO₇
MW	285.25
InChIKey	ASJDJBXXEHTEBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.96
logP	-1.9617
PSA	129.34
MR	63.1697
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.8099
PM7_Total_Energy_ev	-3929.54263
PM7_Electronic_Energy_ev	-25724.96848
PM7_Dipole_Debye	2.36807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.694
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	283.19
PM7_COSMO_Volue_cubic_ang	313.84
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	10.694
PM7_Energy_Gap_ev	9.706
PM7_Global_Hardness_ev	4.853
PM7_Global_Softness_ev	0.20605810838656502
PM7_Chemical_Potential_ev	-5.841
PM7_Electronigativity_ev	5.841
PM7_Back_Donation_Energy_ev	-1.21325
PM7_Electrophilicity_ev	3.5150711930764476
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl pyridine-3-carboxylate
SMILES	c1cc(cnc1)C(=O)OCC2C(C(C(C(O2)O)O)O)O
Canonical_SMILES	O[C@H]1O[C@H](COC(=O)c2cccnc2)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C12H15NO7/c14-8-7(20-12(18)10(16)9(8)15)5-19-11(17)6-2-1-3-13-4-6/h1-4,7-10,12,14-16,18H,5H2
InChI_3D	1S/C12H15NO7/c14-8-7(20-12(18)10(16)9(8)15)5-19-11(17)6-2-1-3-13-4-6/h1-4,7-10,12,14-16,18H,5H2/t7-,8-,9+,10-,12+/m1/s1
AuxInfo	1/0/N:1,2,3,4,12,5,10,8,7,9,6,11,13,17,16,18,14,19,20,15/rA:35cCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;s10;d3s4;d6;s10s11;s7;s8;s9;s11;s6s12;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s16;s17;s18;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;6.6064,-1.4858,0;5.6211,-1.657,0;6.9562,-.5489,0;4.9791,-.8835,0;6.3142,.2246,0;3.4648,-.0063,0;0,2.0104,0;1.7313,-1.0038,0;5.3224,.0612,0;8.3278,-1.8006,0;6.214,-3.3035,0;8.0895,.7845,0;5.9809,1.1674,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.6042,-1.9857,0;5.187,-1.905,0;7.3873,-.8021,0;4.6564,-1.2654,0;6.749,.4714,0;3.2142,-.4389,0;3.7155,.4264,0;8.4958,-2.2715,0;5.8912,-3.6854,0;8.5814,.6946,0;5.4894,1.2588,0;
Duplicates	ChEBI3202
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3202.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3202.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3202.sdf