CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13183_m2_p0 (10923)

Formula C₁₆H₂₂N₂O₅

MW 322.36

InChIKey WNIDXAKKFOKNEF-PNUDJGTNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.69

logP 1.2941

PSA 106.94

MR 85.9683

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.25591

PM7_Total_Energy_ev -4112.00775

PM7_Electronic_Energy_ev -31706.33624

PM7_Dipole_Debye 4.58567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev 0.248

PM7_COSMO_Area_square_ang 325.51

PM7_COSMO_Volue_cubic_ang 398.8

PM7_Electron_Affinity_ev -0.248

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 8.79

PM7_Global_Hardness_ev 4.395

PM7_Global_Softness_ev 0.22753128555176336

PM7_Chemical_Potential_ev -4.147

PM7_Electronigativity_ev 4.147

PM7_Back_Donation_Energy_ev -1.09875

PM7_Electrophilicity_ev 1.956497042093288

OPENEYE_Name 2-[carboxymethyl-[2-(2,6-diethylanilino)-2-oxo-ethyl]amino]acetic acid

SMILES c1cc(c(c(c1)CC)NC(=O)CN(CC(=O)O)CC(=O)O)CC

Canonical_SMILES CCc1cccc(c1NC(=O)CN(CC(=O)O)CC(=O)O)CC

InChI 1/C16H22N2O5/c1-3-11-6-5-7-12(4-2)16(11)17-13(19)8-18(9-14(20)21)10-15(22)23/h5-7H,3-4,8-10H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/f/h17,20,22H

InChI_3D 1S/C16H22N2O5/c1-3-11-6-5-7-12(4-2)16(11)17-13(19)8-18(9-14(20)21)10-15(22)23/h5-7H,3-4,8-10H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)

AuxInfo 1/1/N:10,11,12,13,1,2,3,14,15,16,4,5,7,8,9,6,17,18,19,20,22,21,23/E:(1,2)(3,4)(6,7)(9,10)(11,12)(14,15)(20,21,22,23)/gE:(2,3)/F:10,11,12,13,1,2,3,14,15,16,4,5,7,8,9,6,17,18,19,22,20,23,21/E:(1,2)(3,4)(6,7)(9,10)(11,12)(14,15)(20,22)(21,23)/rA:45nCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s4s10;s5s11;s7;s8;s9;s6s7;s14s15s16;d7;d8;d9;s8;s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-2.5981,7.2604,0;.866,7.2604,0;-2.8831,1.5057,0;2.6025,2.4976,0;-2.3856,2.3732,0;1.735,2.0001,0;-.866,5.2604,0;-1.7321,6.7604,0;0,6.7604,0;0,3.7604,0;-.866,6.2604,0;-1.7321,3.7604,0;-2.5981,8.2604,0;1.732,6.7604,0;-3.4641,6.7604,0;.866,8.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-2.8194,2.6219,0;-2.1369,2.807,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.366,5.2604,0;-.366,5.2604,0;-1.4821,7.1934,0;-1.9821,6.3274,0;.25,6.3274,0;-.25,7.1934,0;.433,4.0104,0;-3.8971,7.0104,0;1.299,8.5104,0;

Duplicates DB13183_m2_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13183_m2_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13183_m2_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13183_m2_p0.sdf

Formula	C₁₆H₂₂N₂O₅
MW	322.36
InChIKey	WNIDXAKKFOKNEF-PNUDJGTNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.69
logP	1.2941
PSA	106.94
MR	85.9683
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.25591
PM7_Total_Energy_ev	-4112.00775
PM7_Electronic_Energy_ev	-31706.33624
PM7_Dipole_Debye	4.58567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	0.248
PM7_COSMO_Area_square_ang	325.51
PM7_COSMO_Volue_cubic_ang	398.8
PM7_Electron_Affinity_ev	-0.248
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	8.79
PM7_Global_Hardness_ev	4.395
PM7_Global_Softness_ev	0.22753128555176336
PM7_Chemical_Potential_ev	-4.147
PM7_Electronigativity_ev	4.147
PM7_Back_Donation_Energy_ev	-1.09875
PM7_Electrophilicity_ev	1.956497042093288
OPENEYE_Name	2-[carboxymethyl-[2-(2,6-diethylanilino)-2-oxo-ethyl]amino]acetic acid
SMILES	c1cc(c(c(c1)CC)NC(=O)CN(CC(=O)O)CC(=O)O)CC
Canonical_SMILES	CCc1cccc(c1NC(=O)CN(CC(=O)O)CC(=O)O)CC
InChI	1/C16H22N2O5/c1-3-11-6-5-7-12(4-2)16(11)17-13(19)8-18(9-14(20)21)10-15(22)23/h5-7H,3-4,8-10H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/f/h17,20,22H
InChI_3D	1S/C16H22N2O5/c1-3-11-6-5-7-12(4-2)16(11)17-13(19)8-18(9-14(20)21)10-15(22)23/h5-7H,3-4,8-10H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)
AuxInfo	1/1/N:10,11,12,13,1,2,3,14,15,16,4,5,7,8,9,6,17,18,19,20,22,21,23/E:(1,2)(3,4)(6,7)(9,10)(11,12)(14,15)(20,21,22,23)/gE:(2,3)/F:10,11,12,13,1,2,3,14,15,16,4,5,7,8,9,6,17,18,19,22,20,23,21/E:(1,2)(3,4)(6,7)(9,10)(11,12)(14,15)(20,22)(21,23)/rA:45nCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s4s10;s5s11;s7;s8;s9;s6s7;s14s15s16;d7;d8;d9;s8;s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-2.5981,7.2604,0;.866,7.2604,0;-2.8831,1.5057,0;2.6025,2.4976,0;-2.3856,2.3732,0;1.735,2.0001,0;-.866,5.2604,0;-1.7321,6.7604,0;0,6.7604,0;0,3.7604,0;-.866,6.2604,0;-1.7321,3.7604,0;-2.5981,8.2604,0;1.732,6.7604,0;-3.4641,6.7604,0;.866,8.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-2.8194,2.6219,0;-2.1369,2.807,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.366,5.2604,0;-.366,5.2604,0;-1.4821,7.1934,0;-1.9821,6.3274,0;.25,6.3274,0;-.25,7.1934,0;.433,4.0104,0;-3.8971,7.0104,0;1.299,8.5104,0;
Duplicates	DB13183_m2_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13183_m2_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13183_m2_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13183_m2_p0.sdf