CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178071_s0_p0 (94239)

Formula C₁₁H₂₁NO₇

MW 279.29

InChIKey KVUAQCKXYIJBCP-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -4.21

logP -2.1224

PSA 139.48

MR 63.2207

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.14164

PM7_Total_Energy_ev -3887.94278

PM7_Electronic_Energy_ev -27692.01839

PM7_Dipole_Debye 3.55557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev 1.063

PM7_COSMO_Area_square_ang 281.36

PM7_COSMO_Volue_cubic_ang 333.24

PM7_Electron_Affinity_ev -1.063

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 10.497

PM7_Global_Hardness_ev 5.2485

PM7_Global_Softness_ev 0.1905306277984186

PM7_Chemical_Potential_ev -4.1855

PM7_Electronigativity_ev 4.1855

PM7_Back_Donation_Energy_ev -1.312125

PM7_Electrophilicity_ev 1.6688968514813756

OPENEYE_Name (2~{S})-2-[[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]amino]-3-methyl-butanoic acid

SMILES C(=O)(C(C(C)C)NC1(C(C(C(O1)CO)O)O)CO)O

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

InChI 1/C11H21NO7/c1-5(2)7(10(17)18)12-11(4-14)9(16)8(15)6(3-13)19-11/h5-9,12-16H,3-4H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C11H21NO7/c1-5(2)7(10(17)18)12-11(4-14)9(16)8(15)6(3-13)19-11/h5-9,12-16H,3-4H2,1-2H3,(H,17,18)/t6-,7+,8-,9+,11+/m1/s1

AuxInfo 1/1/N:6,7,8,9,11,4,10,2,3,1,5,12,18,19,16,17,13,15,14/E:(1,2)(17,18)/F:6,7,8,9,11,4,10,2,3,1,5,12,18,19,16,17,15,13,14/E:(1,2)/rA:40cCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;s4;s5;s1;s6s7s10;s5s10;d1;s4s5;s1;s2;s3;s8;s9;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s16;s17;s18;s19;/rC:4.3072,.0136,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9445,2.22,0;5.3409,1.9964,0;-1.1837,2.4661,0;1.8142,1.8173,0;3.7208,.8236,0;4.5308,1.41,0;2.9108,.2372,0;5.3019,.1164,0;.5008,1.5426,0;3.8989,-.8993,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.6849,3.3314,0;.9487,2.3182,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;3.5394,1.9268,0;4.3495,2.5132,0;3.6513,2.625,0;5.0477,2.4014,0;5.6341,1.5913,0;5.7459,2.2896,0;-1.6163,2.2155,0;-.751,2.7167,0;2.0647,2.25,0;2.247,1.5668,0;3.4276,1.2286,0;4.824,1.005,0;2.9622,-.2601,0;4.192,-1.3043,0;-.2234,-2.0341,0;2.1331,-.6853,0;-2.1849,3.3307,0;.9493,2.8182,0;

Duplicates ChEBI178071_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178071_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178071_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178071_s0_p0.sdf

Formula	C₁₁H₂₁NO₇
MW	279.29
InChIKey	KVUAQCKXYIJBCP-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-4.21
logP	-2.1224
PSA	139.48
MR	63.2207
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.14164
PM7_Total_Energy_ev	-3887.94278
PM7_Electronic_Energy_ev	-27692.01839
PM7_Dipole_Debye	3.55557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	1.063
PM7_COSMO_Area_square_ang	281.36
PM7_COSMO_Volue_cubic_ang	333.24
PM7_Electron_Affinity_ev	-1.063
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	10.497
PM7_Global_Hardness_ev	5.2485
PM7_Global_Softness_ev	0.1905306277984186
PM7_Chemical_Potential_ev	-4.1855
PM7_Electronigativity_ev	4.1855
PM7_Back_Donation_Energy_ev	-1.312125
PM7_Electrophilicity_ev	1.6688968514813756
OPENEYE_Name	(2~{S})-2-[[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]amino]-3-methyl-butanoic acid
SMILES	C(=O)(C(C(C)C)NC1(C(C(C(O1)CO)O)O)CO)O
Canonical_SMILES	OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(CO)N[C@H](C(=O)O)C(C)C
InChI	1/C11H21NO7/c1-5(2)7(10(17)18)12-11(4-14)9(16)8(15)6(3-13)19-11/h5-9,12-16H,3-4H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C11H21NO7/c1-5(2)7(10(17)18)12-11(4-14)9(16)8(15)6(3-13)19-11/h5-9,12-16H,3-4H2,1-2H3,(H,17,18)/t6-,7+,8-,9+,11+/m1/s1
AuxInfo	1/1/N:6,7,8,9,11,4,10,2,3,1,5,12,18,19,16,17,13,15,14/E:(1,2)(17,18)/F:6,7,8,9,11,4,10,2,3,1,5,12,18,19,16,17,15,13,14/E:(1,2)/rA:40cCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;s4;s5;s1;s6s7s10;s5s10;d1;s4s5;s1;s2;s3;s8;s9;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s16;s17;s18;s19;/rC:4.3072,.0136,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9445,2.22,0;5.3409,1.9964,0;-1.1837,2.4661,0;1.8142,1.8173,0;3.7208,.8236,0;4.5308,1.41,0;2.9108,.2372,0;5.3019,.1164,0;.5008,1.5426,0;3.8989,-.8993,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.6849,3.3314,0;.9487,2.3182,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;3.5394,1.9268,0;4.3495,2.5132,0;3.6513,2.625,0;5.0477,2.4014,0;5.6341,1.5913,0;5.7459,2.2896,0;-1.6163,2.2155,0;-.751,2.7167,0;2.0647,2.25,0;2.247,1.5668,0;3.4276,1.2286,0;4.824,1.005,0;2.9622,-.2601,0;4.192,-1.3043,0;-.2234,-2.0341,0;2.1331,-.6853,0;-2.1849,3.3307,0;.9493,2.8182,0;
Duplicates	ChEBI178071_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178071_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178071_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178071_s0_p0.sdf