CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02676_p0 (2953)

Formula C₁₁H₂₆N₂O₆

MW 282.34

InChIKey HHKZCCWKTZRCCL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 18

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -4.21

logP -3.2311

PSA 145.44

MR 67.6412

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.67738

PM7_Total_Energy_ev -3845.32826

PM7_Electronic_Energy_ev -27222.32145

PM7_Dipole_Debye 2.24151

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev 2.183

PM7_COSMO_Area_square_ang 308.95

PM7_COSMO_Volue_cubic_ang 356.87

PM7_Electron_Affinity_ev -2.183

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 11.383

PM7_Global_Hardness_ev 5.6915

PM7_Global_Softness_ev 0.17570060616709127

PM7_Chemical_Potential_ev -3.5085

PM7_Electronigativity_ev 3.5085

PM7_Back_Donation_Energy_ev -1.422875

PM7_Electrophilicity_ev 1.0813996529913028

OPENEYE_Name 2-[3-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol

SMILES C(CNC(CO)(CO)CO)CNC(CO)(CO)CO

Canonical_SMILES OCC(NCCCNC(CO)(CO)CO)(CO)CO

InChI 1/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2

InChI_3D 1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(2,3)(4,5,6,7,8,9)(10,11)(12,13)(14,15,16,17,18,19)/rA:45nCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s4s5s6;s7s8s9;s2s10;s3s11;s4;s5;s6;s7;s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;1,0,0;-1,0,0;3,1.7321,0;3.366,.366,0;1.634,1.366,0;-3,-1.7321,0;-3.366,-.366,0;-1.634,-1.366,0;2.5,.866,0;-2.5,-.866,0;2,0,0;-2,0,0;3.5,2.5981,0;4.2321,-.134,0;.7679,1.866,0;-3.5,-2.5981,0;-4.2321,.134,0;-.7679,-1.866,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.567,1.9821,0;3.433,1.4821,0;3.616,.799,0;3.116,-.067,0;1.384,.933,0;1.884,1.799,0;-2.567,-1.9821,0;-3.433,-1.4821,0;-3.616,-.799,0;-3.116,.067,0;-1.884,-1.799,0;-1.384,-.933,0;2.25,-.433,0;-2.25,.433,0;3.25,3.0311,0;4.6651,.116,0;.3349,1.616,0;-3.25,-3.0311,0;-4.6651,-.116,0;-.7679,-2.366,0;

Duplicates DB02676_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02676_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02676_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02676_p0.sdf

Formula	C₁₁H₂₆N₂O₆
MW	282.34
InChIKey	HHKZCCWKTZRCCL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	18
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-4.21
logP	-3.2311
PSA	145.44
MR	67.6412
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.67738
PM7_Total_Energy_ev	-3845.32826
PM7_Electronic_Energy_ev	-27222.32145
PM7_Dipole_Debye	2.24151
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	2.183
PM7_COSMO_Area_square_ang	308.95
PM7_COSMO_Volue_cubic_ang	356.87
PM7_Electron_Affinity_ev	-2.183
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	11.383
PM7_Global_Hardness_ev	5.6915
PM7_Global_Softness_ev	0.17570060616709127
PM7_Chemical_Potential_ev	-3.5085
PM7_Electronigativity_ev	3.5085
PM7_Back_Donation_Energy_ev	-1.422875
PM7_Electrophilicity_ev	1.0813996529913028
OPENEYE_Name	2-[3-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILES	C(CNC(CO)(CO)CO)CNC(CO)(CO)CO
Canonical_SMILES	OCC(NCCCNC(CO)(CO)CO)(CO)CO
InChI	1/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2
InChI_3D	1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(2,3)(4,5,6,7,8,9)(10,11)(12,13)(14,15,16,17,18,19)/rA:45nCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s4s5s6;s7s8s9;s2s10;s3s11;s4;s5;s6;s7;s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;1,0,0;-1,0,0;3,1.7321,0;3.366,.366,0;1.634,1.366,0;-3,-1.7321,0;-3.366,-.366,0;-1.634,-1.366,0;2.5,.866,0;-2.5,-.866,0;2,0,0;-2,0,0;3.5,2.5981,0;4.2321,-.134,0;.7679,1.866,0;-3.5,-2.5981,0;-4.2321,.134,0;-.7679,-1.866,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.567,1.9821,0;3.433,1.4821,0;3.616,.799,0;3.116,-.067,0;1.384,.933,0;1.884,1.799,0;-2.567,-1.9821,0;-3.433,-1.4821,0;-3.616,-.799,0;-3.116,.067,0;-1.884,-1.799,0;-1.384,-.933,0;2.25,-.433,0;-2.25,.433,0;3.25,3.0311,0;4.6651,.116,0;.3349,1.616,0;-3.25,-3.0311,0;-4.6651,-.116,0;-.7679,-2.366,0;
Duplicates	DB02676_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02676_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02676_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02676_p0.sdf