CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02676_p7 (2954)

Formula C₁₁H₂₈N₂O₆

MW 284.35

InChIKey HHKZCCWKTZRCCL-HGAQBEPUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 47

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 18

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -4.21

logP -6.0653

PSA 154.6

MR 70.1566

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.92383

PM7_Total_Energy_ev -3857.7713

PM7_Electronic_Energy_ev -27935.48277

PM7_Dipole_Debye 1.30999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.681

PM7_LUMO_Energy_ev -6.454

PM7_COSMO_Area_square_ang 313.82

PM7_COSMO_Volue_cubic_ang 360.17

PM7_Electron_Affinity_ev 6.454

PM7_Ionization_Energy_ev 16.681

PM7_Energy_Gap_ev 10.227

PM7_Global_Hardness_ev 5.1135

PM7_Global_Softness_ev 0.1955607705094358

PM7_Chemical_Potential_ev -11.5675

PM7_Electronigativity_ev 11.5675

PM7_Back_Donation_Energy_ev -1.278375

PM7_Electrophilicity_ev 13.083705509924709

OPENEYE_Name [2-hydroxy-1,1-bis(hydroxymethyl)ethyl]-[3-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio]propyl]ammonium

SMILES C(C[NH2+]C(CO)(CO)CO)C[NH2+]C(CO)(CO)CO

Canonical_SMILES OCC([NH2+]CCC[NH2+]C(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/p+2/fC11H28N2O6/h12-13H/q+2

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/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s12;s13;/rC:;1,0,0;-1,0,0;4,0,0;3,-1,0;3,1,0;-4,0,0;-3,1,0;-3,-1,0;3,0,0;-3,0,0;2,0,0;-2,0,0;5,0,0;3,-2,0;3,2,0;-5,0,0;-3,2,0;-3,-2,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;4,.5,0;4,-.5,0;3.5,-1,0;2.5,-1,0;2.5,1,0;3.5,1,0;-4,-.5,0;-4,.5,0;-3.5,1,0;-2.5,1,0;-2.5,-1,0;-3.5,-1,0;2,-.5,0;-2,-.5,0;5.25,.433,0;3.433,-2.25,0;2.567,2.25,0;-5.25,-.433,0;-3.433,2.25,0;-2.567,-2.25,0;2,.5,0;-2,.5,0;

Duplicates DB02676_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02676_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02676_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02676_p7.sdf

Formula	C₁₁H₂₈N₂O₆
MW	284.35
InChIKey	HHKZCCWKTZRCCL-HGAQBEPUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	47
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	18
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-4.21
logP	-6.0653
PSA	154.6
MR	70.1566
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.92383
PM7_Total_Energy_ev	-3857.7713
PM7_Electronic_Energy_ev	-27935.48277
PM7_Dipole_Debye	1.30999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.681
PM7_LUMO_Energy_ev	-6.454
PM7_COSMO_Area_square_ang	313.82
PM7_COSMO_Volue_cubic_ang	360.17
PM7_Electron_Affinity_ev	6.454
PM7_Ionization_Energy_ev	16.681
PM7_Energy_Gap_ev	10.227
PM7_Global_Hardness_ev	5.1135
PM7_Global_Softness_ev	0.1955607705094358
PM7_Chemical_Potential_ev	-11.5675
PM7_Electronigativity_ev	11.5675
PM7_Back_Donation_Energy_ev	-1.278375
PM7_Electrophilicity_ev	13.083705509924709
OPENEYE_Name	[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]-[3-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio]propyl]ammonium
SMILES	C(C[NH2+]C(CO)(CO)CO)C[NH2+]C(CO)(CO)CO
Canonical_SMILES	OCC([NH2+]CCC[NH2+]C(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/p+2/fC11H28N2O6/h12-13H/q+2
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/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s12;s13;/rC:;1,0,0;-1,0,0;4,0,0;3,-1,0;3,1,0;-4,0,0;-3,1,0;-3,-1,0;3,0,0;-3,0,0;2,0,0;-2,0,0;5,0,0;3,-2,0;3,2,0;-5,0,0;-3,2,0;-3,-2,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;4,.5,0;4,-.5,0;3.5,-1,0;2.5,-1,0;2.5,1,0;3.5,1,0;-4,-.5,0;-4,.5,0;-3.5,1,0;-2.5,1,0;-2.5,-1,0;-3.5,-1,0;2,-.5,0;-2,-.5,0;5.25,.433,0;3.433,-2.25,0;2.567,2.25,0;-5.25,-.433,0;-3.433,2.25,0;-2.567,-2.25,0;2,.5,0;-2,.5,0;
Duplicates	DB02676_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02676_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02676_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02676_p7.sdf