CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13590_m1_p7 (11357)

Formula C₁₀H₁₉NO₈

MW 281.26

InChIKey ZQTHOIGMSJMBLM-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.97

logP -4.7977

PSA 148.96

MR 62.0417

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.57692

PM7_Total_Energy_ev -4031.38806

PM7_Electronic_Energy_ev -26963.75646

PM7_Dipole_Debye 29.39759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.773

PM7_LUMO_Energy_ev -2.214

PM7_COSMO_Area_square_ang 278.97

PM7_COSMO_Volue_cubic_ang 320.85

PM7_Electron_Affinity_ev 2.214

PM7_Ionization_Energy_ev 7.773

PM7_Energy_Gap_ev 5.559

PM7_Global_Hardness_ev 2.7795

PM7_Global_Softness_ev 0.3597769382982551

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -0.694875

PM7_Electrophilicity_ev 4.485526578521317

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

SMILES C(=O)(C(C(C(C(COC(=O)C[NH+](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)C[NH+](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)/f/h11H

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)/p+1/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:38cCCCCCCCCCCN+O-OOOOOOOHHHHHHHHHHHHHHHHHHH/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;s11;/rC:;-2.5,-6.0622,0;-4.366,-7.2942,0;-4,-8.6603,0;-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;-.134,-2.2321,0;-2.366,-2.0981,0;-3,-5.1962,0;-4.116,-6.8612,0;-4.616,-7.7272,0;-4.799,-7.0442,0;-4.433,-8.4103,0;-3.567,-8.9103,0;-4.25,-9.0933,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-1.433,-1.4821,0;-1.067,-2.8481,0;.799,-1.116,0;-3.299,-3.2141,0;-.134,-2.7321,0;-2.366,-1.5981,0;-3.067,-8.0442,0;

Duplicates DB13590_m1_p7;DB13590_m2_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13590_m1_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13590_m1_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13590_m1_p7.sdf

Formula	C₁₀H₁₉NO₈
MW	281.26
InChIKey	ZQTHOIGMSJMBLM-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.97
logP	-4.7977
PSA	148.96
MR	62.0417
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.57692
PM7_Total_Energy_ev	-4031.38806
PM7_Electronic_Energy_ev	-26963.75646
PM7_Dipole_Debye	29.39759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.773
PM7_LUMO_Energy_ev	-2.214
PM7_COSMO_Area_square_ang	278.97
PM7_COSMO_Volue_cubic_ang	320.85
PM7_Electron_Affinity_ev	2.214
PM7_Ionization_Energy_ev	7.773
PM7_Energy_Gap_ev	5.559
PM7_Global_Hardness_ev	2.7795
PM7_Global_Softness_ev	0.3597769382982551
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-0.694875
PM7_Electrophilicity_ev	4.485526578521317
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-6-[2-(dimethylammonio)acetyl]oxy-2,3,4,5-tetrahydroxy-hexanoate
SMILES	C(=O)(C(C(C(C(COC(=O)C[NH+](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)C[NH+](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)/f/h11H
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)/p+1/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:38cCCCCCCCCCCN+O-OOOOOOOHHHHHHHHHHHHHHHHHHH/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;s11;/rC:;-2.5,-6.0622,0;-4.366,-7.2942,0;-4,-8.6603,0;-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;-.134,-2.2321,0;-2.366,-2.0981,0;-3,-5.1962,0;-4.116,-6.8612,0;-4.616,-7.7272,0;-4.799,-7.0442,0;-4.433,-8.4103,0;-3.567,-8.9103,0;-4.25,-9.0933,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-1.433,-1.4821,0;-1.067,-2.8481,0;.799,-1.116,0;-3.299,-3.2141,0;-.134,-2.7321,0;-2.366,-1.5981,0;-3.067,-8.0442,0;
Duplicates	DB13590_m1_p7;DB13590_m2_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13590_m1_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13590_m1_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13590_m1_p7.sdf