CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00225_m1_p7 (166)

Formula C₁₆H₂₇N₅O₈

MW 417.42

InChIKey RZESKRXOCXWCFX-AHEFZOCXNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -9.98

logP -3.9971

PSA 181.02

MR 100.291

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.83624

PM7_Total_Energy_ev -5625.58415

PM7_Electronic_Energy_ev -47725.34839

PM7_Dipole_Debye 8.91012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.405

PM7_LUMO_Energy_ev 4.148

PM7_COSMO_Area_square_ang 395.01

PM7_COSMO_Volue_cubic_ang 498.63

PM7_Electron_Affinity_ev -4.148

PM7_Ionization_Energy_ev 3.405

PM7_Energy_Gap_ev 7.553

PM7_Global_Hardness_ev 3.7765

PM7_Global_Softness_ev 0.26479544551833706

PM7_Chemical_Potential_ev 0.3715

PM7_Electronigativity_ev -0.3715

PM7_Back_Donation_Energy_ev -0.944125

PM7_Electrophilicity_ev 0.018272507612869058

OPENEYE_Name 2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxo-ethyl]amino]ethyl]ammonio]acetate

SMILES C(=O)(CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)NC)CC(=O)[O-])NC

Canonical_SMILES CNC(=O)CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)NC)CC(=O)O

InChI 1/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)/p-2/fC16H27N5O8/h17-19H/q-2

InChI_3D 1S/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)/p+1

AuxInfo 1/1/N:6,7,15,16,13,14,8,9,12,10,11,1,2,5,3,4,17,18,21,19,20,25,26,24,29,22,27,23,28/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27,28,29)/gE:(1,2)(4,5)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCNNNNN+O-O-O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;;;s13;s14;s1s6;s2s7;s8s10s13;s9s11s14;s12s15s16;s3;s4;s5;d1;d2;d3;d4;d5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;/rC:;-8,-3.4641,0;0,-3.4641,0;-8,0,0;-4,.2679,0;0,1.7321,0;-9.5,-4.3301,0;-.5,-.866,0;-7.5,-2.5981,0;-.5,-2.5981,0;-7.5,-.866,0;-4,-.7321,0;-2,-1.7321,0;-6,-1.7321,0;-3,-1.7321,0;-5,-1.7321,0;-.5,.866,0;-9,-3.4641,0;-1,-1.7321,0;-7,-1.7321,0;-4,-1.7321,0;1,-3.4641,0;-9,0,0;-4.866,.7679,0;1,0,0;-7.5,-4.3301,0;-.5,-4.3301,0;-7.5,.866,0;-3.134,.7679,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-9.933,-4.0801,0;-9.067,-4.5801,0;-9.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-7.933,-2.3481,0;-7.067,-2.8481,0;-.933,-2.8481,0;-.067,-2.3481,0;-7.067,-.616,0;-7.933,-1.116,0;-3.5,-.7321,0;-4.5,-.7321,0;-2,-1.2321,0;-2,-2.2321,0;-6,-2.2321,0;-6,-1.2321,0;-3,-2.2321,0;-3,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-1,.866,0;-9.25,-3.0311,0;-4,-2.2321,0;

Duplicates DB00225_m1_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00225_m1_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00225_m1_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00225_m1_p7.sdf

Formula	C₁₆H₂₇N₅O₈
MW	417.42
InChIKey	RZESKRXOCXWCFX-AHEFZOCXNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-9.98
logP	-3.9971
PSA	181.02
MR	100.291
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.83624
PM7_Total_Energy_ev	-5625.58415
PM7_Electronic_Energy_ev	-47725.34839
PM7_Dipole_Debye	8.91012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.405
PM7_LUMO_Energy_ev	4.148
PM7_COSMO_Area_square_ang	395.01
PM7_COSMO_Volue_cubic_ang	498.63
PM7_Electron_Affinity_ev	-4.148
PM7_Ionization_Energy_ev	3.405
PM7_Energy_Gap_ev	7.553
PM7_Global_Hardness_ev	3.7765
PM7_Global_Softness_ev	0.26479544551833706
PM7_Chemical_Potential_ev	0.3715
PM7_Electronigativity_ev	-0.3715
PM7_Back_Donation_Energy_ev	-0.944125
PM7_Electrophilicity_ev	0.018272507612869058
OPENEYE_Name	2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxo-ethyl]amino]ethyl]ammonio]acetate
SMILES	C(=O)(CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)NC)CC(=O)[O-])NC
Canonical_SMILES	CNC(=O)CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)NC)CC(=O)O
InChI	1/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)/p-2/fC16H27N5O8/h17-19H/q-2
InChI_3D	1S/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)/p+1
AuxInfo	1/1/N:6,7,15,16,13,14,8,9,12,10,11,1,2,5,3,4,17,18,21,19,20,25,26,24,29,22,27,23,28/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27,28,29)/gE:(1,2)(4,5)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCNNNNN+O-O-O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;;;s13;s14;s1s6;s2s7;s8s10s13;s9s11s14;s12s15s16;s3;s4;s5;d1;d2;d3;d4;d5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;/rC:;-8,-3.4641,0;0,-3.4641,0;-8,0,0;-4,.2679,0;0,1.7321,0;-9.5,-4.3301,0;-.5,-.866,0;-7.5,-2.5981,0;-.5,-2.5981,0;-7.5,-.866,0;-4,-.7321,0;-2,-1.7321,0;-6,-1.7321,0;-3,-1.7321,0;-5,-1.7321,0;-.5,.866,0;-9,-3.4641,0;-1,-1.7321,0;-7,-1.7321,0;-4,-1.7321,0;1,-3.4641,0;-9,0,0;-4.866,.7679,0;1,0,0;-7.5,-4.3301,0;-.5,-4.3301,0;-7.5,.866,0;-3.134,.7679,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-9.933,-4.0801,0;-9.067,-4.5801,0;-9.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-7.933,-2.3481,0;-7.067,-2.8481,0;-.933,-2.8481,0;-.067,-2.3481,0;-7.067,-.616,0;-7.933,-1.116,0;-3.5,-.7321,0;-4.5,-.7321,0;-2,-1.2321,0;-2,-2.2321,0;-6,-2.2321,0;-6,-1.2321,0;-3,-2.2321,0;-3,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-1,.866,0;-9.25,-3.0311,0;-4,-2.2321,0;
Duplicates	DB00225_m1_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00225_m1_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00225_m1_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00225_m1_p7.sdf