CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182961_s0 (97854)

Formula C₁₁H₁₉NO₉

MW 309.27

InChIKey CLMZMILVSHKNLI-BRPDOHAHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.91

logP -3.2169

PSA 165.78

MR 64.4677

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.62238

PM7_Total_Energy_ev -4451.78251

PM7_Electronic_Energy_ev -31095.19843

PM7_Dipole_Debye 8.1101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.689

PM7_LUMO_Energy_ev -0.039

PM7_COSMO_Area_square_ang 301.51

PM7_COSMO_Volue_cubic_ang 339.57

PM7_Electron_Affinity_ev 0.039

PM7_Ionization_Energy_ev 9.689

PM7_Energy_Gap_ev 9.65

PM7_Global_Hardness_ev 4.825

PM7_Global_Softness_ev 0.20725388601036268

PM7_Chemical_Potential_ev -4.864

PM7_Electronigativity_ev 4.864

PM7_Back_Donation_Energy_ev -1.20625

PM7_Electrophilicity_ev 2.451657616580311

OPENEYE_Name (2~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2,5-dihydroxy-3-[(2-hydroxyacetyl)amino]-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoic acid

SMILES C(=O)(CO)NC1C(C(C(OC1O)CO)O)OC(C(=O)O)C

Canonical_SMILES OCC(=O)N[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O[C@@H](C(=O)O)C)O)CO

InChI 1/C11H19NO9/c1-4(10(17)18)20-9-7(12-6(15)3-14)11(19)21-5(2-13)8(9)16/h4-5,7-9,11,13-14,16,19H,2-3H2,1H3,(H,12,15)(H,17,18)/f/h12,17H

InChI_3D 1S/C11H19NO9/c1-4(10(17)18)20-9-7(12-6(15)3-14)11(19)21-5(2-13)8(9)16/h4-5,7-9,11,13-14,16,19H,2-3H2,1H3,(H,12,15)(H,17,18)/t4-,5-,7-,8-,9-,11-/m1/s1

AuxInfo 1/1/N:8,10,9,11,6,1,3,5,4,2,7,12,20,19,13,17,14,16,18,21,15/E:(17,18)/F:8,10,9,11,6,1,3,5,4,2,7,12,20,19,13,17,16,14,18,21,15/rA:40cCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;;s1;s6;s2s8;s1s3;d1;d2;s6s7;s2;s5;s7;s9;s10;s4s11;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s16;s17;s18;s19;s20;/rC:-2.4473,-1.3237,0;.5174,-2.1754,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;2.0508,-.8913,0;-2.7875,-2.264,0;1.4725,3.1448,0;1.2841,-1.5333,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;-.4219,-1.8324,0;0,2.0104,0;.6901,-3.1604,0;2.5912,.7997,0;-2.5903,1.1954,0;-3.1277,-3.2044,0;1.8182,4.0831,0;.642,-.7667,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.7297,-.508,0;2.3718,-1.2746,0;2.4341,-.5703,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;1.0033,3.3177,0;1.9417,2.9719,0;1.6051,-1.9167,0;-1.1407,-1.5305,0;.3068,-3.4814,0;2.9122,.4164,0;-2.9125,1.5778,0;-3.62,-3.2922,0;1.4983,4.4674,0;

Duplicates ChEBI182961_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182961_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182961_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182961_s0.sdf

Formula	C₁₁H₁₉NO₉
MW	309.27
InChIKey	CLMZMILVSHKNLI-BRPDOHAHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.91
logP	-3.2169
PSA	165.78
MR	64.4677
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.62238
PM7_Total_Energy_ev	-4451.78251
PM7_Electronic_Energy_ev	-31095.19843
PM7_Dipole_Debye	8.1101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.689
PM7_LUMO_Energy_ev	-0.039
PM7_COSMO_Area_square_ang	301.51
PM7_COSMO_Volue_cubic_ang	339.57
PM7_Electron_Affinity_ev	0.039
PM7_Ionization_Energy_ev	9.689
PM7_Energy_Gap_ev	9.65
PM7_Global_Hardness_ev	4.825
PM7_Global_Softness_ev	0.20725388601036268
PM7_Chemical_Potential_ev	-4.864
PM7_Electronigativity_ev	4.864
PM7_Back_Donation_Energy_ev	-1.20625
PM7_Electrophilicity_ev	2.451657616580311
OPENEYE_Name	(2~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2,5-dihydroxy-3-[(2-hydroxyacetyl)amino]-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoic acid
SMILES	C(=O)(CO)NC1C(C(C(OC1O)CO)O)OC(C(=O)O)C
Canonical_SMILES	OCC(=O)N[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O[C@@H](C(=O)O)C)O)CO
InChI	1/C11H19NO9/c1-4(10(17)18)20-9-7(12-6(15)3-14)11(19)21-5(2-13)8(9)16/h4-5,7-9,11,13-14,16,19H,2-3H2,1H3,(H,12,15)(H,17,18)/f/h12,17H
InChI_3D	1S/C11H19NO9/c1-4(10(17)18)20-9-7(12-6(15)3-14)11(19)21-5(2-13)8(9)16/h4-5,7-9,11,13-14,16,19H,2-3H2,1H3,(H,12,15)(H,17,18)/t4-,5-,7-,8-,9-,11-/m1/s1
AuxInfo	1/1/N:8,10,9,11,6,1,3,5,4,2,7,12,20,19,13,17,14,16,18,21,15/E:(17,18)/F:8,10,9,11,6,1,3,5,4,2,7,12,20,19,13,17,16,14,18,21,15/rA:40cCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;;s1;s6;s2s8;s1s3;d1;d2;s6s7;s2;s5;s7;s9;s10;s4s11;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s16;s17;s18;s19;s20;/rC:-2.4473,-1.3237,0;.5174,-2.1754,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;2.0508,-.8913,0;-2.7875,-2.264,0;1.4725,3.1448,0;1.2841,-1.5333,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;-.4219,-1.8324,0;0,2.0104,0;.6901,-3.1604,0;2.5912,.7997,0;-2.5903,1.1954,0;-3.1277,-3.2044,0;1.8182,4.0831,0;.642,-.7667,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.7297,-.508,0;2.3718,-1.2746,0;2.4341,-.5703,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;1.0033,3.3177,0;1.9417,2.9719,0;1.6051,-1.9167,0;-1.1407,-1.5305,0;.3068,-3.4814,0;2.9122,.4164,0;-2.9125,1.5778,0;-3.62,-3.2922,0;1.4983,4.4674,0;
Duplicates	ChEBI182961_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182961_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182961_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182961_s0.sdf