CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14600_m1_p0 (11909)

Formula C₁₀H₁₄N₂O₈

MW 290.23

InChIKey KCXVZYZYPLLWCC-UMVXHUDVNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -12.52

logP -2.0712

PSA 155.68

MR 63.0632

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.43021

PM7_Total_Energy_ev -4154.15694

PM7_Electronic_Energy_ev -25672.18822

PM7_Dipole_Debye 3.0793

PM7_Point_Group C2

PM7_HOMO_Energy_ev -3.051

PM7_LUMO_Energy_ev 5.375

PM7_COSMO_Area_square_ang 302.38

PM7_COSMO_Volue_cubic_ang 329.72

PM7_Electron_Affinity_ev -5.375

PM7_Ionization_Energy_ev 3.051

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev 1.162

PM7_Electronigativity_ev -1.162

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 0.1602473296938049

OPENEYE_Name 2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate

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

Canonical_SMILES OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O

InChI 1/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2/fC10H14N2O8/h13,17H/q-2

InChI_3D 1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

AuxInfo 1/1/N:9,10,5,7,6,8,1,3,2,4,11,12,13,15,17,19,14,16,18,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20)/gE:(1,2,3,4)/F:9,10,7,5,8,6,3,1,4,2,11,12,19,17,13,15,20,18,14,16/E:(1,2)(3,5)(4,6)(7,9)(8,10)(11,12)(13,17)(14,18)(15,16,19,20)/rA:34cCCCCCCCCCCNNO-O-OOOOOOHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s9;s5s7s9;s6s8s10;s1;s2;d1;d2;d3;d4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s19;s20;/rC:;-5,-3.4641,0;0,-3.4641,0;-5,0,0;-.5,-.866,0;-4.5,-2.5981,0;-.5,-2.5981,0;-4.5,-.866,0;-2,-1.7321,0;-3,-1.7321,0;-1,-1.7321,0;-4,-1.7321,0;-.5,.866,0;-4.5,-4.3301,0;1,0,0;-6,-3.4641,0;-.5,-4.3301,0;-4.5,.866,0;1,-3.4641,0;-6,0,0;-.067,-1.116,0;-.933,-.616,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-.933,-2.8481,0;-.067,-2.3481,0;-4.067,-.616,0;-4.933,-1.116,0;-2,-1.2321,0;-2,-2.2321,0;-3,-2.2321,0;-3,-1.2321,0;1.25,-3.8971,0;-6.25,.433,0;

Duplicates DB14600_m1_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14600_m1_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14600_m1_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14600_m1_p0.sdf

Formula	C₁₀H₁₄N₂O₈
MW	290.23
InChIKey	KCXVZYZYPLLWCC-UMVXHUDVNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-12.52
logP	-2.0712
PSA	155.68
MR	63.0632
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.43021
PM7_Total_Energy_ev	-4154.15694
PM7_Electronic_Energy_ev	-25672.18822
PM7_Dipole_Debye	3.0793
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-3.051
PM7_LUMO_Energy_ev	5.375
PM7_COSMO_Area_square_ang	302.38
PM7_COSMO_Volue_cubic_ang	329.72
PM7_Electron_Affinity_ev	-5.375
PM7_Ionization_Energy_ev	3.051
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	1.162
PM7_Electronigativity_ev	-1.162
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	0.1602473296938049
OPENEYE_Name	2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
SMILES	C(=O)(CN(CC(=O)O)CCN(CC(=O)[O-])CC(=O)O)[O-]
Canonical_SMILES	OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChI	1/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2/fC10H14N2O8/h13,17H/q-2
InChI_3D	1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
AuxInfo	1/1/N:9,10,5,7,6,8,1,3,2,4,11,12,13,15,17,19,14,16,18,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20)/gE:(1,2,3,4)/F:9,10,7,5,8,6,3,1,4,2,11,12,19,17,13,15,20,18,14,16/E:(1,2)(3,5)(4,6)(7,9)(8,10)(11,12)(13,17)(14,18)(15,16,19,20)/rA:34cCCCCCCCCCCNNO-O-OOOOOOHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s9;s5s7s9;s6s8s10;s1;s2;d1;d2;d3;d4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s19;s20;/rC:;-5,-3.4641,0;0,-3.4641,0;-5,0,0;-.5,-.866,0;-4.5,-2.5981,0;-.5,-2.5981,0;-4.5,-.866,0;-2,-1.7321,0;-3,-1.7321,0;-1,-1.7321,0;-4,-1.7321,0;-.5,.866,0;-4.5,-4.3301,0;1,0,0;-6,-3.4641,0;-.5,-4.3301,0;-4.5,.866,0;1,-3.4641,0;-6,0,0;-.067,-1.116,0;-.933,-.616,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-.933,-2.8481,0;-.067,-2.3481,0;-4.067,-.616,0;-4.933,-1.116,0;-2,-1.2321,0;-2,-2.2321,0;-3,-2.2321,0;-3,-1.2321,0;1.25,-3.8971,0;-6.25,.433,0;
Duplicates	DB14600_m1_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14600_m1_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14600_m1_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14600_m1_p0.sdf