CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32844 (10410)

Formula C₁₃H₂₁NO₁₀

MW 351.31

InChIKey LVBIMVQYUKOENY-WERIUVQZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.3

logP -2.9101

PSA 182.85

MR 74.3197

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -448.06361

PM7_Total_Energy_ev -5020.76196

PM7_Electronic_Energy_ev -37844.24989

PM7_Dipole_Debye 3.64153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.22

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 339.84

PM7_COSMO_Volue_cubic_ang 389.23

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 10.22

PM7_Energy_Gap_ev 10.163

PM7_Global_Hardness_ev 5.0815

PM7_Global_Softness_ev 0.1967922857423989

PM7_Chemical_Potential_ev -5.1385

PM7_Electronigativity_ev 5.1385

PM7_Back_Donation_Energy_ev -1.270375

PM7_Electrophilicity_ev 2.5980696890681885

OPENEYE_Name (2~{S},4~{S},5~{R},6~{R})-5-acetamido-4-acetoxy-2-hydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)OC(=O)C)O)O

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

InChI 1/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/f/h14,20H

InChI_3D 1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8+,9-,10-,11-,13+/m1/s1

AuxInfo 1/1/N:9,10,4,11,2,3,13,6,5,12,7,1,8,14,21,16,17,23,22,15,19,20,24,18/E:(20,21)/F:9,10,4,11,2,3,13,6,5,12,7,1,8,14,21,16,17,23,22,19,15,20,24,18/rA:45cCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4;s2;s3;;s7;s11s12;s2s5;d1;d2;d3;s7s8;s1;s8;s11;s12;s13;s3s6;s4;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s19;s20;s21;s22;s23;/rC:-1.2132,2.441,0;2.4945,-.0965,0;.2991,-1.706,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;3.4795,.0762,0;.9412,-2.4727,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;1.8525,.6702,0;-.5734,3.2096,0;2.1516,-1.0358,0;-.6859,-1.8787,0;0,2.0104,0;-2.1987,2.6108,0;-2.5903,1.1954,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;.642,-.7667,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;2.0239,1.1399,0;-2.3716,3.08,0;-2.9125,1.5778,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;

Duplicates ChEBI32844

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32844.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32844.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32844.sdf

Formula	C₁₃H₂₁NO₁₀
MW	351.31
InChIKey	LVBIMVQYUKOENY-WERIUVQZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.3
logP	-2.9101
PSA	182.85
MR	74.3197
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-448.06361
PM7_Total_Energy_ev	-5020.76196
PM7_Electronic_Energy_ev	-37844.24989
PM7_Dipole_Debye	3.64153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.22
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	339.84
PM7_COSMO_Volue_cubic_ang	389.23
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	10.22
PM7_Energy_Gap_ev	10.163
PM7_Global_Hardness_ev	5.0815
PM7_Global_Softness_ev	0.1967922857423989
PM7_Chemical_Potential_ev	-5.1385
PM7_Electronigativity_ev	5.1385
PM7_Back_Donation_Energy_ev	-1.270375
PM7_Electrophilicity_ev	2.5980696890681885
OPENEYE_Name	(2~{S},4~{S},5~{R},6~{R})-5-acetamido-4-acetoxy-2-hydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)OC(=O)C)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]1O[C@@](O)(C[C@@H]([C@H]1NC(=O)C)OC(=O)C)C(=O)O)O)O
InChI	1/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/f/h14,20H
InChI_3D	1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8+,9-,10-,11-,13+/m1/s1
AuxInfo	1/1/N:9,10,4,11,2,3,13,6,5,12,7,1,8,14,21,16,17,23,22,15,19,20,24,18/E:(20,21)/F:9,10,4,11,2,3,13,6,5,12,7,1,8,14,21,16,17,23,22,19,15,20,24,18/rA:45cCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s4;s2;s3;;s7;s11s12;s2s5;d1;d2;d3;s7s8;s1;s8;s11;s12;s13;s3s6;s4;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s19;s20;s21;s22;s23;/rC:-1.2132,2.441,0;2.4945,-.0965,0;.2991,-1.706,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;3.4795,.0762,0;.9412,-2.4727,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;1.8525,.6702,0;-.5734,3.2096,0;2.1516,-1.0358,0;-.6859,-1.8787,0;0,2.0104,0;-2.1987,2.6108,0;-2.5903,1.1954,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;.642,-.7667,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;2.0239,1.1399,0;-2.3716,3.08,0;-2.9125,1.5778,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;
Duplicates	ChEBI32844
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32844.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32844.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32844.sdf