CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25001_p0 (7478)

Formula C₁₂H₂₃NO₁₀

MW 341.31

InChIKey DOVBXGDYENZJBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.45

logP -4.8879

PSA 203.16

MR 70.894

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.82729

PM7_Total_Energy_ev -4923.12962

PM7_Electronic_Energy_ev -36939.82983

PM7_Dipole_Debye 4.32289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.757

PM7_LUMO_Energy_ev 0.362

PM7_COSMO_Area_square_ang 322.91

PM7_COSMO_Volue_cubic_ang 385.65

PM7_Electron_Affinity_ev -0.362

PM7_Ionization_Energy_ev 9.757

PM7_Energy_Gap_ev 10.119

PM7_Global_Hardness_ev 5.0595

PM7_Global_Softness_ev 0.19764798893171262

PM7_Chemical_Potential_ev -4.6975

PM7_Electronigativity_ev 4.6975

PM7_Back_Donation_Energy_ev -1.264875

PM7_Electrophilicity_ev 2.180700291530784

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

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

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

InChI 1/C12H23NO10/c13-4(1-14)7(17)8(18)5(2-15)22-12-11(21)10(20)9(19)6(3-16)23-12/h1,4-12,15-21H,2-3,13H2

InChI_3D 1S/C12H23NO10/c13-4(1-14)7(17)8(18)5(2-15)22-12-11(21)10(20)9(19)6(3-16)23-12/h1,4-12,15-21H,2-3,13H2/t4-,5+,6+,7+,8+,9-,10-,11+,12+/m0/s1

AuxInfo 1/0/N:1,8,7,9,10,5,11,12,3,2,4,6,13,14,20,19,21,22,17,16,18,23,15/rA:46cCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1;s8;s9;s10s11;s9;d1;s5s6;s2;s3;s4;s7;s8;s11;s12;s6s10;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:5.3123,1.9965,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;.6206,3.7251,0;4.3739,2.3422,0;1.5589,3.3794,0;3.4356,2.688,0;2.4973,3.0337,0;4.7197,3.2806,0;6.0809,2.6363,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;-.3178,4.0708,0;3.0899,1.7496,0;2.843,3.972,0;1.2132,2.441,0;5.3972,1.5038,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7934,4.1943,0;.4477,3.2559,0;4.2011,1.8731,0;1.7318,3.8486,0;3.6085,3.1571,0;2.3244,2.5645,0;5.2124,3.3655,0;4.3998,3.6649,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;-.4026,4.5635,0;3.4098,1.3653,0;2.5231,4.3563,0;

Duplicates ChEBI25001_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25001_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25001_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25001_p0.sdf

Formula	C₁₂H₂₃NO₁₀
MW	341.31
InChIKey	DOVBXGDYENZJBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.45
logP	-4.8879
PSA	203.16
MR	70.894
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.82729
PM7_Total_Energy_ev	-4923.12962
PM7_Electronic_Energy_ev	-36939.82983
PM7_Dipole_Debye	4.32289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.757
PM7_LUMO_Energy_ev	0.362
PM7_COSMO_Area_square_ang	322.91
PM7_COSMO_Volue_cubic_ang	385.65
PM7_Electron_Affinity_ev	-0.362
PM7_Ionization_Energy_ev	9.757
PM7_Energy_Gap_ev	10.119
PM7_Global_Hardness_ev	5.0595
PM7_Global_Softness_ev	0.19764798893171262
PM7_Chemical_Potential_ev	-4.6975
PM7_Electronigativity_ev	4.6975
PM7_Back_Donation_Energy_ev	-1.264875
PM7_Electrophilicity_ev	2.180700291530784
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-amino-3,4,6-trihydroxy-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal
SMILES	C(=O)C(C(C(C(CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)N
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C=O)N)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C12H23NO10/c13-4(1-14)7(17)8(18)5(2-15)22-12-11(21)10(20)9(19)6(3-16)23-12/h1,4-12,15-21H,2-3,13H2
InChI_3D	1S/C12H23NO10/c13-4(1-14)7(17)8(18)5(2-15)22-12-11(21)10(20)9(19)6(3-16)23-12/h1,4-12,15-21H,2-3,13H2/t4-,5+,6+,7+,8+,9-,10-,11+,12+/m0/s1
AuxInfo	1/0/N:1,8,7,9,10,5,11,12,3,2,4,6,13,14,20,19,21,22,17,16,18,23,15/rA:46cCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1;s8;s9;s10s11;s9;d1;s5s6;s2;s3;s4;s7;s8;s11;s12;s6s10;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:5.3123,1.9965,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;.6206,3.7251,0;4.3739,2.3422,0;1.5589,3.3794,0;3.4356,2.688,0;2.4973,3.0337,0;4.7197,3.2806,0;6.0809,2.6363,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;-.3178,4.0708,0;3.0899,1.7496,0;2.843,3.972,0;1.2132,2.441,0;5.3972,1.5038,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7934,4.1943,0;.4477,3.2559,0;4.2011,1.8731,0;1.7318,3.8486,0;3.6085,3.1571,0;2.3244,2.5645,0;5.2124,3.3655,0;4.3998,3.6649,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;-.4026,4.5635,0;3.4098,1.3653,0;2.5231,4.3563,0;
Duplicates	ChEBI25001_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25001_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25001_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025000-0000025249/ChEBI25001_p0.sdf