CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191531_p0 (105321)

Formula C₁₁H₁₉NO₈

MW 293.27

InChIKey GUEWQMQDXXTGGY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.31

logP -3.6189

PSA 148.71

MR 65.6587

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.36526

PM7_Total_Energy_ev -4155.79338

PM7_Electronic_Energy_ev -28343.1797

PM7_Dipole_Debye 7.86555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.49

PM7_LUMO_Energy_ev 0.517

PM7_COSMO_Area_square_ang 292.81

PM7_COSMO_Volue_cubic_ang 325.96

PM7_Electron_Affinity_ev -0.517

PM7_Ionization_Energy_ev 9.49

PM7_Energy_Gap_ev 10.007

PM7_Global_Hardness_ev 5.0035

PM7_Global_Softness_ev 0.199860097931448

PM7_Chemical_Potential_ev -4.4865

PM7_Electronigativity_ev 4.4865

PM7_Back_Donation_Energy_ev -1.250875

PM7_Electrophilicity_ev 2.0114602028579993

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

SMILES C(=O)(C1CC(CN1)O)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)[C@H]2NC[C@@H](C2)O)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C11H19NO8/c13-3-6-7(15)8(16)9(17)11(19-6)20-10(18)5-1-4(14)2-12-5/h4-9,11-17H,1-3H2

InChI_3D 1S/C11H19NO8/c13-3-6-7(15)8(16)9(17)11(19-6)20-10(18)5-1-4(14)2-12-5/h4-9,11-17H,1-3H2/t4-,5+,6-,7+,8+,9-,11+/m1/s1

AuxInfo 1/0/N:2,3,11,5,4,9,7,6,8,1,10,12,19,15,17,16,18,13,14,20/rA:39cCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;;s6;s6;s7;s8;s9;s3s4;d1;s9s10;s5;s6;s7;s8;s11;s1s10;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s15;s16;s17;s18;s19;/rC:-.8077,1.8171,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-2.9112,4.3083,0;-1.9743,4.658,0;-3.0824,3.323,0;-1.2009,4.016,0;-2.309,2.681,0;-.337,5.538,0;.5008,1.5426,0;-.309,2.6838,0;-1.3642,3.0243,0;2.7127,-.3666,0;-4.6612,4.3006,0;-2.8604,6.1672,0;-3.9508,1.8036,0;.1567,6.4076,0;-1.8077,1.8157,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.7634,.7487,0;.9488,-.4972,0;-3.0011,4.8001,0;-1.5934,4.9819,0;-3.5529,3.4924,0;-.7294,3.8494,0;-2.6909,2.3583,0;-.7718,5.7848,0;.0978,5.2911,0;.5,2.0426,0;2.8664,-.8424,0;-4.9131,4.7325,0;-2.6135,6.602,0;-4.4508,1.8014,0;-.0965,6.8388,0;

Duplicates ChEBI191531_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191531_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191531_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191531_p0.sdf

Formula	C₁₁H₁₉NO₈
MW	293.27
InChIKey	GUEWQMQDXXTGGY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.31
logP	-3.6189
PSA	148.71
MR	65.6587
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.36526
PM7_Total_Energy_ev	-4155.79338
PM7_Electronic_Energy_ev	-28343.1797
PM7_Dipole_Debye	7.86555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.49
PM7_LUMO_Energy_ev	0.517
PM7_COSMO_Area_square_ang	292.81
PM7_COSMO_Volue_cubic_ang	325.96
PM7_Electron_Affinity_ev	-0.517
PM7_Ionization_Energy_ev	9.49
PM7_Energy_Gap_ev	10.007
PM7_Global_Hardness_ev	5.0035
PM7_Global_Softness_ev	0.199860097931448
PM7_Chemical_Potential_ev	-4.4865
PM7_Electronigativity_ev	4.4865
PM7_Back_Donation_Energy_ev	-1.250875
PM7_Electrophilicity_ev	2.0114602028579993
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2~{S},4~{R})-4-hydroxypyrrolidine-2-carboxylate
SMILES	C(=O)(C1CC(CN1)O)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)[C@H]2NC[C@@H](C2)O)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C11H19NO8/c13-3-6-7(15)8(16)9(17)11(19-6)20-10(18)5-1-4(14)2-12-5/h4-9,11-17H,1-3H2
InChI_3D	1S/C11H19NO8/c13-3-6-7(15)8(16)9(17)11(19-6)20-10(18)5-1-4(14)2-12-5/h4-9,11-17H,1-3H2/t4-,5+,6-,7+,8+,9-,11+/m1/s1
AuxInfo	1/0/N:2,3,11,5,4,9,7,6,8,1,10,12,19,15,17,16,18,13,14,20/rA:39cCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;;s6;s6;s7;s8;s9;s3s4;d1;s9s10;s5;s6;s7;s8;s11;s1s10;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s15;s16;s17;s18;s19;/rC:-.8077,1.8171,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-2.9112,4.3083,0;-1.9743,4.658,0;-3.0824,3.323,0;-1.2009,4.016,0;-2.309,2.681,0;-.337,5.538,0;.5008,1.5426,0;-.309,2.6838,0;-1.3642,3.0243,0;2.7127,-.3666,0;-4.6612,4.3006,0;-2.8604,6.1672,0;-3.9508,1.8036,0;.1567,6.4076,0;-1.8077,1.8157,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.7634,.7487,0;.9488,-.4972,0;-3.0011,4.8001,0;-1.5934,4.9819,0;-3.5529,3.4924,0;-.7294,3.8494,0;-2.6909,2.3583,0;-.7718,5.7848,0;.0978,5.2911,0;.5,2.0426,0;2.8664,-.8424,0;-4.9131,4.7325,0;-2.6135,6.602,0;-4.4508,1.8014,0;-.0965,6.8388,0;
Duplicates	ChEBI191531_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191531_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191531_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191531_p0.sdf