CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13590_m1_p0 (11356)

Formula C₁₀H₁₈NO₈

MW 280.25

InChIKey ZQTHOIGMSJMBLM-FXSJHLPBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.97

logP -3.3806

PSA 147.76

MR 60.784

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -396.51499

PM7_Total_Energy_ev -4022.35425

PM7_Electronic_Energy_ev -25425.95143

PM7_Dipole_Debye 17.75624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.583

PM7_LUMO_Energy_ev 3.121

PM7_COSMO_Area_square_ang 294.44

PM7_COSMO_Volue_cubic_ang 317.62

PM7_Electron_Affinity_ev -3.121

PM7_Ionization_Energy_ev 5.583

PM7_Energy_Gap_ev 8.704

PM7_Global_Hardness_ev 4.352

PM7_Global_Softness_ev 0.22977941176470587

PM7_Chemical_Potential_ev -1.231

PM7_Electronigativity_ev 1.231

PM7_Back_Donation_Energy_ev -1.088

PM7_Electrophilicity_ev 0.17409937959558824

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxy-hexanoate

SMILES C(=O)(C(C(C(C(COC(=O)CN(C)C)O)O)O)O)[O-]

Canonical_SMILES O[C@@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)COC(=O)CN(C)C

InChI 1/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)/p-1/fC10H18NO8/q-1

InChI_3D 1S/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)/t5-,7-,8+,9-/m1/s1

AuxInfo 1/1/N:3,4,5,6,8,2,10,9,7,1,11,16,14,18,17,15,12,13,19/E:(1,2)(17,18)/F:m/E:m/rA:37cCCCCCCCCCCNO-OOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s1;s6;s7;s8s9;s3s4s5;s1;d1;d2;s7;s8;s9;s10;s2s6;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s15;s16;s17;s18;/rC:;-2.5,-6.0622,0;-3,-8.6603,0;-4.5,-7.7942,0;-3,-6.9282,0;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-3.5,-7.7942,0;-.5,.866,0;1,0,0;-1.5,-6.0622,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-3,-5.1962,0;-2.567,-8.4103,0;-3.433,-8.9103,0;-2.75,-9.0933,0;-4.5,-8.2942,0;-4.5,-7.2942,0;-5,-7.7942,0;-2.567,-7.1782,0;-3.433,-6.6782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;

Duplicates DB13590_m1_p0;DB13590_m2_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13590_m1_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13590_m1_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13590_m1_p0.sdf

Formula	C₁₀H₁₈NO₈
MW	280.25
InChIKey	ZQTHOIGMSJMBLM-FXSJHLPBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.97
logP	-3.3806
PSA	147.76
MR	60.784
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-396.51499
PM7_Total_Energy_ev	-4022.35425
PM7_Electronic_Energy_ev	-25425.95143
PM7_Dipole_Debye	17.75624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.583
PM7_LUMO_Energy_ev	3.121
PM7_COSMO_Area_square_ang	294.44
PM7_COSMO_Volue_cubic_ang	317.62
PM7_Electron_Affinity_ev	-3.121
PM7_Ionization_Energy_ev	5.583
PM7_Energy_Gap_ev	8.704
PM7_Global_Hardness_ev	4.352
PM7_Global_Softness_ev	0.22977941176470587
PM7_Chemical_Potential_ev	-1.231
PM7_Electronigativity_ev	1.231
PM7_Back_Donation_Energy_ev	-1.088
PM7_Electrophilicity_ev	0.17409937959558824
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxy-hexanoate
SMILES	C(=O)(C(C(C(C(COC(=O)CN(C)C)O)O)O)O)[O-]
Canonical_SMILES	O[C@@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)COC(=O)CN(C)C
InChI	1/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)/p-1/fC10H18NO8/q-1
InChI_3D	1S/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)/t5-,7-,8+,9-/m1/s1
AuxInfo	1/1/N:3,4,5,6,8,2,10,9,7,1,11,16,14,18,17,15,12,13,19/E:(1,2)(17,18)/F:m/E:m/rA:37cCCCCCCCCCCNO-OOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s1;s6;s7;s8s9;s3s4s5;s1;d1;d2;s7;s8;s9;s10;s2s6;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s15;s16;s17;s18;/rC:;-2.5,-6.0622,0;-3,-8.6603,0;-4.5,-7.7942,0;-3,-6.9282,0;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-3.5,-7.7942,0;-.5,.866,0;1,0,0;-1.5,-6.0622,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-3,-5.1962,0;-2.567,-8.4103,0;-3.433,-8.9103,0;-2.75,-9.0933,0;-4.5,-8.2942,0;-4.5,-7.2942,0;-5,-7.7942,0;-2.567,-7.1782,0;-3.433,-6.6782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;
Duplicates	DB13590_m1_p0;DB13590_m2_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13590_m1_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13590_m1_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13590_m1_p0.sdf