CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28879_s0_p0 (8468)

Formula C₁₁H₁₉NO₉

MW 309.27

InChIKey BJOZNDRNJJZHPZ-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.43

logP -2.7781

PSA 179.77

MR 64.4114

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.9625

PM7_Total_Energy_ev -4452.21659

PM7_Electronic_Energy_ev -31299.40347

PM7_Dipole_Debye 3.91096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.967

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 297.65

PM7_COSMO_Volue_cubic_ang 342.19

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 9.967

PM7_Energy_Gap_ev 9.8

PM7_Global_Hardness_ev 4.9

PM7_Global_Softness_ev 0.20408163265306123

PM7_Chemical_Potential_ev -5.067

PM7_Electronigativity_ev 5.067

PM7_Back_Donation_Energy_ev -1.225

PM7_Electrophilicity_ev 2.6198458163265306

OPENEYE_Name (2~{R},4~{S},5~{R},6~{R})-6-[(1~{S},2~{R})-3-acetoxy-1,2-dihydroxy-propyl]-5-amino-2,4-dihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1(CC(C(C(O1)C(C(COC(=O)C)O)O)N)O)O)O

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

InChI 1/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/t5-,6+,7+,8-,9+,11+/m0/s1

AuxInfo 1/1/N:8,3,9,2,5,11,4,10,6,1,7,12,14,17,20,19,13,16,18,21,15/E:(17,18)/F:8,3,9,2,5,11,4,10,6,1,7,12,14,17,20,19,16,13,18,21,15/rA:40cCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s3;s2;;s6;s9s10;s4;d1;d2;s6s7;s1;s5;s7;s10;s11;s2s9;s3;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s11;s12;s12;s16;s17;s18;s19;s20;/rC:-1.2132,2.441,0;3.4951,6.1296,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;4.1349,5.361,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;2.5912,.7997,0;-.5734,3.2096,0;3.8408,7.0679,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;-2.5903,1.1954,0;2.4108,2.7991,0;.8799,4.4288,0;2.5096,5.9598,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;4.5192,5.6809,0;3.7506,5.0411,0;4.4548,4.9767,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;2.9122,.4164,0;2.7627,1.2694,0;-2.3716,3.08,0;.9521,-1.8113,0;-2.9125,1.5778,0;2.7951,3.119,0;.795,4.9216,0;

Duplicates ChEBI28879_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28879_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28879_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28879_s0_p0.sdf

Formula	C₁₁H₁₉NO₉
MW	309.27
InChIKey	BJOZNDRNJJZHPZ-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.43
logP	-2.7781
PSA	179.77
MR	64.4114
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.9625
PM7_Total_Energy_ev	-4452.21659
PM7_Electronic_Energy_ev	-31299.40347
PM7_Dipole_Debye	3.91096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.967
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	297.65
PM7_COSMO_Volue_cubic_ang	342.19
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	9.967
PM7_Energy_Gap_ev	9.8
PM7_Global_Hardness_ev	4.9
PM7_Global_Softness_ev	0.20408163265306123
PM7_Chemical_Potential_ev	-5.067
PM7_Electronigativity_ev	5.067
PM7_Back_Donation_Energy_ev	-1.225
PM7_Electrophilicity_ev	2.6198458163265306
OPENEYE_Name	(2~{R},4~{S},5~{R},6~{R})-6-[(1~{S},2~{R})-3-acetoxy-1,2-dihydroxy-propyl]-5-amino-2,4-dihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1(CC(C(C(O1)C(C(COC(=O)C)O)O)N)O)O)O
Canonical_SMILES	CC(=O)OC[C@H]([C@@H]([C@@H]1O[C@](O)(C[C@@H]([C@H]1N)O)C(=O)O)O)O
InChI	1/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/t5-,6+,7+,8-,9+,11+/m0/s1
AuxInfo	1/1/N:8,3,9,2,5,11,4,10,6,1,7,12,14,17,20,19,13,16,18,21,15/E:(17,18)/F:8,3,9,2,5,11,4,10,6,1,7,12,14,17,20,19,16,13,18,21,15/rA:40cCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s3;s2;;s6;s9s10;s4;d1;d2;s6s7;s1;s5;s7;s10;s11;s2s9;s3;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s11;s12;s12;s16;s17;s18;s19;s20;/rC:-1.2132,2.441,0;3.4951,6.1296,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;4.1349,5.361,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;2.5912,.7997,0;-.5734,3.2096,0;3.8408,7.0679,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;-2.5903,1.1954,0;2.4108,2.7991,0;.8799,4.4288,0;2.5096,5.9598,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;4.5192,5.6809,0;3.7506,5.0411,0;4.4548,4.9767,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;2.9122,.4164,0;2.7627,1.2694,0;-2.3716,3.08,0;.9521,-1.8113,0;-2.9125,1.5778,0;2.7951,3.119,0;.795,4.9216,0;
Duplicates	ChEBI28879_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28879_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28879_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28879_s0_p0.sdf