CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37557_p0 (12117)

Formula C₁₀H₁₉NO₈

MW 281.26

InChIKey DHIKRLNYEAMDOC-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -5.77

logP -2.6964

PSA 162.7

MR 59.3664

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.27472

PM7_Total_Energy_ev -4033.62701

PM7_Electronic_Energy_ev -27526.86195

PM7_Dipole_Debye 1.73912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.195

PM7_LUMO_Energy_ev 0.497

PM7_COSMO_Area_square_ang 275.37

PM7_COSMO_Volue_cubic_ang 320.14

PM7_Electron_Affinity_ev -0.497

PM7_Ionization_Energy_ev 10.195

PM7_Energy_Gap_ev 10.692

PM7_Global_Hardness_ev 5.346

PM7_Global_Softness_ev 0.18705574261129818

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.3365

PM7_Electrophilicity_ev 2.1991022259633373

OPENEYE_Name (2~{S},3~{R})-2-amino-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanoic acid

SMILES C(=O)(C(C(C)OC1C(C(C(C(O1)CO)O)O)O)N)O

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

InChI 1/C10H19NO8/c1-3(5(11)9(16)17)18-10-8(15)7(14)6(13)4(2-12)19-10/h3-8,10,12-15H,2,11H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C10H19NO8/c1-3(5(11)9(16)17)18-10-8(15)7(14)6(13)4(2-12)19-10/h3-8,10,12-15H,2,11H2,1H3,(H,16,17)/t3-,4-,5+,6-,7+,8+,10+/m1/s1

AuxInfo 1/1/N:7,8,10,5,9,3,2,4,1,6,11,18,16,15,17,12,14,19,13/E:(16,17)/F:7,8,10,5,9,3,2,4,1,6,11,18,16,15,17,14,12,19,13/rA:38cCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5;s1;s7s9;s9;d1;s5s6;s1;s2;s3;s4;s8;s6s10;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s10;s11;s11;s14;s15;s16;s17;s18;/rC:.9663,4.6634,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4973,3.0337,0;-1.2132,2.441,0;.6206,3.7251,0;1.5589,3.3794,0;-.3178,4.0708,0;1.9518,4.8332,0;0,2.0104,0;.3265,5.432,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.5589,3.3794,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.6701,3.5028,0;2.3244,2.5645,0;2.9664,2.8608,0;-1.6824,2.2682,0;-.744,2.6139,0;.4477,3.2559,0;1.7318,3.8486,0;-.4026,4.5635,0;-.702,3.7509,0;.4994,5.9012,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.0517,3.4643,0;

Duplicates ChEBI37557_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37557_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37557_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37557_p0.sdf

Formula	C₁₀H₁₉NO₈
MW	281.26
InChIKey	DHIKRLNYEAMDOC-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-5.77
logP	-2.6964
PSA	162.7
MR	59.3664
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.27472
PM7_Total_Energy_ev	-4033.62701
PM7_Electronic_Energy_ev	-27526.86195
PM7_Dipole_Debye	1.73912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.195
PM7_LUMO_Energy_ev	0.497
PM7_COSMO_Area_square_ang	275.37
PM7_COSMO_Volue_cubic_ang	320.14
PM7_Electron_Affinity_ev	-0.497
PM7_Ionization_Energy_ev	10.195
PM7_Energy_Gap_ev	10.692
PM7_Global_Hardness_ev	5.346
PM7_Global_Softness_ev	0.18705574261129818
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.3365
PM7_Electrophilicity_ev	2.1991022259633373
OPENEYE_Name	(2~{S},3~{R})-2-amino-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanoic acid
SMILES	C(=O)(C(C(C)OC1C(C(C(C(O1)CO)O)O)O)N)O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H]([C@@H](C(=O)O)N)C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C10H19NO8/c1-3(5(11)9(16)17)18-10-8(15)7(14)6(13)4(2-12)19-10/h3-8,10,12-15H,2,11H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C10H19NO8/c1-3(5(11)9(16)17)18-10-8(15)7(14)6(13)4(2-12)19-10/h3-8,10,12-15H,2,11H2,1H3,(H,16,17)/t3-,4-,5+,6-,7+,8+,10+/m1/s1
AuxInfo	1/1/N:7,8,10,5,9,3,2,4,1,6,11,18,16,15,17,12,14,19,13/E:(16,17)/F:7,8,10,5,9,3,2,4,1,6,11,18,16,15,17,14,12,19,13/rA:38cCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5;s1;s7s9;s9;d1;s5s6;s1;s2;s3;s4;s8;s6s10;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s10;s11;s11;s14;s15;s16;s17;s18;/rC:.9663,4.6634,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4973,3.0337,0;-1.2132,2.441,0;.6206,3.7251,0;1.5589,3.3794,0;-.3178,4.0708,0;1.9518,4.8332,0;0,2.0104,0;.3265,5.432,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.5589,3.3794,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.6701,3.5028,0;2.3244,2.5645,0;2.9664,2.8608,0;-1.6824,2.2682,0;-.744,2.6139,0;.4477,3.2559,0;1.7318,3.8486,0;-.4026,4.5635,0;-.702,3.7509,0;.4994,5.9012,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.0517,3.4643,0;
Duplicates	ChEBI37557_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37557_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37557_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37557_p0.sdf