CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7292_p7 (3272)

Formula C₁₀H₁₈N₂O₈

MW 294.26

InChIKey RDVZONQWDDILKB-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -6.35

logP -4.6214

PSA 184.19

MR 62.5408

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.95129

PM7_Total_Energy_ev -4205.86661

PM7_Electronic_Energy_ev -28344.13173

PM7_Dipole_Debye 9.60378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.93

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 286.81

PM7_COSMO_Volue_cubic_ang 316.26

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 9.93

PM7_Energy_Gap_ev 9.772

PM7_Global_Hardness_ev 4.886

PM7_Global_Softness_ev 0.20466639377814164

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -1.2215

PM7_Electrophilicity_ev 2.603554645927139

OPENEYE_Name (2~{S})-2-azaniumyl-4-oxo-4-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]butanoate

SMILES C(=O)(CC(C(=O)[O-])[NH3+])NC1C(C(C(C(O1)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](NC(=O)C[C@@H](C(=O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C10H18N2O8/c11-3(10(18)19)1-5(14)12-9-8(17)7(16)6(15)4(2-13)20-9/h3-4,6-9,13,15-17H,1-2,11H2,(H,12,14)(H,18,19)/f/h11-12H

InChI_3D 1S/C10H18N2O8/c11-3(10(18)19)1-5(14)12-9-8(17)7(16)6(15)4(2-13)20-9/h3-4,6-9,13,15-17H,1-2,11H2,(H,12,14)(H,18,19)/p+1/t3-,4+,6+,7-,8+,9+/m0/s1

AuxInfo 1/1/N:8,9,10,6,1,4,3,5,7,2,11,12,20,13,18,17,19,14,16,15/E:(18,19)/F:m/E:m/rA:38cCCCCCCCCCCN+NOOOO-OOOOHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1;s6;s2s8;s10;s1s7;d1;d2;s6s7;s2;s3;s4;s5;s9;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s17;s18;s19;s20;s11;/rC:.5734,3.2096,0;.3265,5.432,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9192,4.1479,0;-2.5903,1.1954,0;1.2649,5.0863,0;1.6106,6.0246,0;1.2132,2.441,0;-.412,3.0398,0;-.442,4.7922,0;0,2.0104,0;.1568,6.4175,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.734,4.9134,0;2.0798,5.8518,0;1.1414,6.1975,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;1.7834,6.4938,0;

Duplicates ChEBI7292_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7292_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7292_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7292_p7.sdf

Formula	C₁₀H₁₈N₂O₈
MW	294.26
InChIKey	RDVZONQWDDILKB-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-6.35
logP	-4.6214
PSA	184.19
MR	62.5408
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.95129
PM7_Total_Energy_ev	-4205.86661
PM7_Electronic_Energy_ev	-28344.13173
PM7_Dipole_Debye	9.60378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.93
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	286.81
PM7_COSMO_Volue_cubic_ang	316.26
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	9.93
PM7_Energy_Gap_ev	9.772
PM7_Global_Hardness_ev	4.886
PM7_Global_Softness_ev	0.20466639377814164
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-1.2215
PM7_Electrophilicity_ev	2.603554645927139
OPENEYE_Name	(2~{S})-2-azaniumyl-4-oxo-4-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]butanoate
SMILES	C(=O)(CC(C(=O)[O-])[NH3+])NC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](NC(=O)C[C@@H](C(=O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C10H18N2O8/c11-3(10(18)19)1-5(14)12-9-8(17)7(16)6(15)4(2-13)20-9/h3-4,6-9,13,15-17H,1-2,11H2,(H,12,14)(H,18,19)/f/h11-12H
InChI_3D	1S/C10H18N2O8/c11-3(10(18)19)1-5(14)12-9-8(17)7(16)6(15)4(2-13)20-9/h3-4,6-9,13,15-17H,1-2,11H2,(H,12,14)(H,18,19)/p+1/t3-,4+,6+,7-,8+,9+/m0/s1
AuxInfo	1/1/N:8,9,10,6,1,4,3,5,7,2,11,12,20,13,18,17,19,14,16,15/E:(18,19)/F:m/E:m/rA:38cCCCCCCCCCCN+NOOOO-OOOOHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1;s6;s2s8;s10;s1s7;d1;d2;s6s7;s2;s3;s4;s5;s9;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s17;s18;s19;s20;s11;/rC:.5734,3.2096,0;.3265,5.432,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9192,4.1479,0;-2.5903,1.1954,0;1.2649,5.0863,0;1.6106,6.0246,0;1.2132,2.441,0;-.412,3.0398,0;-.442,4.7922,0;0,2.0104,0;.1568,6.4175,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.734,4.9134,0;2.0798,5.8518,0;1.1414,6.1975,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;1.7834,6.4938,0;
Duplicates	ChEBI7292_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7292_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7292_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7292_p7.sdf