CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12362_p0 (10119)

Formula C₁₁H₁₈N₂O₉

MW 322.27

InChIKey WYMDDFRYORANCC-JXQVBJNQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -14.81

logP -2.7103

PSA 175.91

MR 69.032

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.64971

PM7_Total_Energy_ev -4624.83395

PM7_Electronic_Energy_ev -31358.06285

PM7_Dipole_Debye 4.0056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.719

PM7_LUMO_Energy_ev 0.346

PM7_COSMO_Area_square_ang 320.09

PM7_COSMO_Volue_cubic_ang 368.05

PM7_Electron_Affinity_ev -0.346

PM7_Ionization_Energy_ev 9.719

PM7_Energy_Gap_ev 10.065

PM7_Global_Hardness_ev 5.0325

PM7_Global_Softness_ev 0.19870839542970692

PM7_Chemical_Potential_ev -4.6865

PM7_Electronigativity_ev 4.6865

PM7_Back_Donation_Energy_ev -1.258125

PM7_Electrophilicity_ev 2.182144287133631

OPENEYE_Name 2-[[3-[bis(carboxymethyl)amino]-2-hydroxy-propyl]-(carboxymethyl)amino]acetic acid

SMILES C(=O)(CN(CC(=O)O)CC(CN(CC(=O)O)CC(=O)O)O)O

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

InChI 1/C11H18N2O9/c14-7(1-12(3-8(15)16)4-9(17)18)2-13(5-10(19)20)6-11(21)22/h7,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/f/h15,17,19,21H

InChI_3D 1S/C11H18N2O9/c14-7(1-12(3-8(15)16)4-9(17)18)2-13(5-10(19)20)6-11(21)22/h7,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)

AuxInfo 1/1/N:9,10,5,6,7,8,11,1,2,3,4,12,13,22,14,18,15,19,16,20,17,21/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16,17,18,19,20,21,22)/gE:(1,2,3,4)/F:9,10,5,6,7,8,11,1,2,3,4,12,13,22,18,14,19,15,20,16,21,17/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,17,19,21)(16,18,20,22)/rA:40nCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;s9s10;s5s6s9;s7s8s10;d1;d2;d3;d4;s1;s2;s3;s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s18;s19;s20;s21;s22;/rC:;0,-3.4641,0;-6,-3.4641,0;-6,0,0;-.5,-.866,0;-.5,-2.5981,0;-5.5,-2.5981,0;-5.5,-.866,0;-2,-1.7321,0;-4,-1.7321,0;-3,-1.7321,0;-1,-1.7321,0;-5,-1.732,0;1,0,0;-.5,-4.3301,0;-7,-3.4641,0;-5.5,.866,0;-.5,.866,0;1,-3.4641,0;-5.5,-4.3301,0;-7,0,0;-3,-2.7321,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-5.933,-2.3481,0;-5.067,-2.8481,0;-5.067,-.616,0;-5.933,-1.116,0;-2,-1.2321,0;-2,-2.2321,0;-4,-2.232,0;-4,-1.2321,0;-3,-1.2321,0;-.25,1.299,0;1.25,-3.8971,0;-5.75,-4.7631,0;-7.25,.433,0;-2.567,-2.9821,0;

Duplicates DB12362_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12362_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12362_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12362_p0.sdf

Formula	C₁₁H₁₈N₂O₉
MW	322.27
InChIKey	WYMDDFRYORANCC-JXQVBJNQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-14.81
logP	-2.7103
PSA	175.91
MR	69.032
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.64971
PM7_Total_Energy_ev	-4624.83395
PM7_Electronic_Energy_ev	-31358.06285
PM7_Dipole_Debye	4.0056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.719
PM7_LUMO_Energy_ev	0.346
PM7_COSMO_Area_square_ang	320.09
PM7_COSMO_Volue_cubic_ang	368.05
PM7_Electron_Affinity_ev	-0.346
PM7_Ionization_Energy_ev	9.719
PM7_Energy_Gap_ev	10.065
PM7_Global_Hardness_ev	5.0325
PM7_Global_Softness_ev	0.19870839542970692
PM7_Chemical_Potential_ev	-4.6865
PM7_Electronigativity_ev	4.6865
PM7_Back_Donation_Energy_ev	-1.258125
PM7_Electrophilicity_ev	2.182144287133631
OPENEYE_Name	2-[[3-[bis(carboxymethyl)amino]-2-hydroxy-propyl]-(carboxymethyl)amino]acetic acid
SMILES	C(=O)(CN(CC(=O)O)CC(CN(CC(=O)O)CC(=O)O)O)O
Canonical_SMILES	OC(CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O
InChI	1/C11H18N2O9/c14-7(1-12(3-8(15)16)4-9(17)18)2-13(5-10(19)20)6-11(21)22/h7,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/f/h15,17,19,21H
InChI_3D	1S/C11H18N2O9/c14-7(1-12(3-8(15)16)4-9(17)18)2-13(5-10(19)20)6-11(21)22/h7,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
AuxInfo	1/1/N:9,10,5,6,7,8,11,1,2,3,4,12,13,22,14,18,15,19,16,20,17,21/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16,17,18,19,20,21,22)/gE:(1,2,3,4)/F:9,10,5,6,7,8,11,1,2,3,4,12,13,22,18,14,19,15,20,16,21,17/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,17,19,21)(16,18,20,22)/rA:40nCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;s9s10;s5s6s9;s7s8s10;d1;d2;d3;d4;s1;s2;s3;s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s18;s19;s20;s21;s22;/rC:;0,-3.4641,0;-6,-3.4641,0;-6,0,0;-.5,-.866,0;-.5,-2.5981,0;-5.5,-2.5981,0;-5.5,-.866,0;-2,-1.7321,0;-4,-1.7321,0;-3,-1.7321,0;-1,-1.7321,0;-5,-1.732,0;1,0,0;-.5,-4.3301,0;-7,-3.4641,0;-5.5,.866,0;-.5,.866,0;1,-3.4641,0;-5.5,-4.3301,0;-7,0,0;-3,-2.7321,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-5.933,-2.3481,0;-5.067,-2.8481,0;-5.067,-.616,0;-5.933,-1.116,0;-2,-1.2321,0;-2,-2.2321,0;-4,-2.232,0;-4,-1.2321,0;-3,-1.2321,0;-.25,1.299,0;1.25,-3.8971,0;-5.75,-4.7631,0;-7.25,.433,0;-2.567,-2.9821,0;
Duplicates	DB12362_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12362_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12362_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12362_p0.sdf