CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29711_p0 (8784)

Formula C₈H₁₇NO₅

MW 207.23

InChIKey UNIOAPGQAGSMOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.37

logP -2.6521

PSA 93.39

MR 47.0842

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.88545

PM7_Total_Energy_ev -2874.37955

PM7_Electronic_Energy_ev -17532.42715

PM7_Dipole_Debye 4.46162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev 1.503

PM7_COSMO_Area_square_ang 223.48

PM7_COSMO_Volue_cubic_ang 247.19

PM7_Electron_Affinity_ev -1.503

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 10.376

PM7_Global_Hardness_ev 5.188

PM7_Global_Softness_ev 0.19275250578257516

PM7_Chemical_Potential_ev -3.685

PM7_Electronigativity_ev 3.685

PM7_Back_Donation_Energy_ev -1.297

PM7_Electrophilicity_ev 1.3087148226676948

OPENEYE_Name (2~{S},3~{R},4~{R},5~{S},6~{R})-3-(dimethylamino)-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol

SMILES C1(C(C(C(OC1O)CO)O)O)N(C)C

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

InChI 1/C8H17NO5/c1-9(2)5-7(12)6(11)4(3-10)14-8(5)13/h4-8,10-13H,3H2,1-2H3

InChI_3D 1S/C8H17NO5/c1-9(2)5-7(12)6(11)4(3-10)14-8(5)13/h4-8,10-13H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1

AuxInfo 1/0/N:6,7,8,4,1,3,2,5,9,14,12,11,13,10/E:(1,2)/rA:31cCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;;;s4;s1s6s7;s4s5;s2;s3;s5;s8;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s11;s12;s13;s14;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-2.4473,-1.3237,0;-.8186,-1.9129,0;1.4725,3.1448,0;-1.4629,-1.1481,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-2.5351,-.8314,0;-2.3595,-1.8159,0;-2.9396,-1.4114,0;-1.201,-2.2351,0;-.4362,-1.5908,0;-.4964,-2.2953,0;1.0033,3.3177,0;1.9417,2.9719,0;1.6161,-1.2553,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;

Duplicates ChEBI29711_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29711_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29711_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29711_p0.sdf

Formula	C₈H₁₇NO₅
MW	207.23
InChIKey	UNIOAPGQAGSMOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.37
logP	-2.6521
PSA	93.39
MR	47.0842
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.88545
PM7_Total_Energy_ev	-2874.37955
PM7_Electronic_Energy_ev	-17532.42715
PM7_Dipole_Debye	4.46162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	1.503
PM7_COSMO_Area_square_ang	223.48
PM7_COSMO_Volue_cubic_ang	247.19
PM7_Electron_Affinity_ev	-1.503
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	10.376
PM7_Global_Hardness_ev	5.188
PM7_Global_Softness_ev	0.19275250578257516
PM7_Chemical_Potential_ev	-3.685
PM7_Electronigativity_ev	3.685
PM7_Back_Donation_Energy_ev	-1.297
PM7_Electrophilicity_ev	1.3087148226676948
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S},6~{R})-3-(dimethylamino)-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol
SMILES	C1(C(C(C(OC1O)CO)O)O)N(C)C
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)N(C)C
InChI	1/C8H17NO5/c1-9(2)5-7(12)6(11)4(3-10)14-8(5)13/h4-8,10-13H,3H2,1-2H3
InChI_3D	1S/C8H17NO5/c1-9(2)5-7(12)6(11)4(3-10)14-8(5)13/h4-8,10-13H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1
AuxInfo	1/0/N:6,7,8,4,1,3,2,5,9,14,12,11,13,10/E:(1,2)/rA:31cCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;;;s4;s1s6s7;s4s5;s2;s3;s5;s8;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s11;s12;s13;s14;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-2.4473,-1.3237,0;-.8186,-1.9129,0;1.4725,3.1448,0;-1.4629,-1.1481,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-2.5351,-.8314,0;-2.3595,-1.8159,0;-2.9396,-1.4114,0;-1.201,-2.2351,0;-.4362,-1.5908,0;-.4964,-2.2953,0;1.0033,3.3177,0;1.9417,2.9719,0;1.6161,-1.2553,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;
Duplicates	ChEBI29711_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29711_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29711_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29711_p0.sdf