CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29711_p7 (8785)

Formula C₈H₁₈NO₅

MW 208.23

InChIKey UNIOAPGQAGSMOR-DWOMGCIUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.37

logP -4.0692

PSA 94.59

MR 48.3419

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.67885

PM7_Total_Energy_ev -2881.82124

PM7_Electronic_Energy_ev -17910.83152

PM7_Dipole_Debye 7.91001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.517

PM7_LUMO_Energy_ev -4.176

PM7_COSMO_Area_square_ang 225.15

PM7_COSMO_Volue_cubic_ang 251.3

PM7_Electron_Affinity_ev 4.176

PM7_Ionization_Energy_ev 13.517

PM7_Energy_Gap_ev 9.341

PM7_Global_Hardness_ev 4.6705

PM7_Global_Softness_ev 0.21410983834707203

PM7_Chemical_Potential_ev -8.8465

PM7_Electronigativity_ev 8.8465

PM7_Back_Donation_Energy_ev -1.167625

PM7_Electrophilicity_ev 8.378178166149235

OPENEYE_Name dimethyl-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]ammonium

SMILES C1(C(C(C(OC1O)CO)O)O)[NH+](C)C

Canonical_SMILES OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)[NH+](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/p+1/fC8H18NO5/h9H/q+1

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/p+1/t4-,5-,6-,7-,8+/m1/s1

AuxInfo 1/1/N:6,7,8,4,1,3,2,5,9,14,12,11,13,10/E:(1,2)/F:m/E:m/rA:32cCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHH/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;s9;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-2.4032,-.8079,0;-1.8031,-2.0885,0;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;-2.5733,-1.2781,0;-2.2331,-.3377,0;-2.8734,-.6378,0;-1.3329,-2.2586,0;-2.2732,-1.9184,0;-1.9732,-2.5586,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;-.9927,-1.3182,0;

Duplicates ChEBI29711_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29711_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29711_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29711_p7.sdf

Formula	C₈H₁₈NO₅
MW	208.23
InChIKey	UNIOAPGQAGSMOR-DWOMGCIUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.37
logP	-4.0692
PSA	94.59
MR	48.3419
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.67885
PM7_Total_Energy_ev	-2881.82124
PM7_Electronic_Energy_ev	-17910.83152
PM7_Dipole_Debye	7.91001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.517
PM7_LUMO_Energy_ev	-4.176
PM7_COSMO_Area_square_ang	225.15
PM7_COSMO_Volue_cubic_ang	251.3
PM7_Electron_Affinity_ev	4.176
PM7_Ionization_Energy_ev	13.517
PM7_Energy_Gap_ev	9.341
PM7_Global_Hardness_ev	4.6705
PM7_Global_Softness_ev	0.21410983834707203
PM7_Chemical_Potential_ev	-8.8465
PM7_Electronigativity_ev	8.8465
PM7_Back_Donation_Energy_ev	-1.167625
PM7_Electrophilicity_ev	8.378178166149235
OPENEYE_Name	dimethyl-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]ammonium
SMILES	C1(C(C(C(OC1O)CO)O)O)[NH+](C)C
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)[NH+](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/p+1/fC8H18NO5/h9H/q+1
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/p+1/t4-,5-,6-,7-,8+/m1/s1
AuxInfo	1/1/N:6,7,8,4,1,3,2,5,9,14,12,11,13,10/E:(1,2)/F:m/E:m/rA:32cCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHH/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;s9;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-2.4032,-.8079,0;-1.8031,-2.0885,0;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;-2.5733,-1.2781,0;-2.2331,-.3377,0;-2.8734,-.6378,0;-1.3329,-2.2586,0;-2.2732,-1.9184,0;-1.9732,-2.5586,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;-.9927,-1.3182,0;
Duplicates	ChEBI29711_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29711_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29711_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29711_p7.sdf