CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04207_p0 (4515)

Formula C₁₁H₂₀N₂O₆

MW 276.29

InChIKey ZDGJAHTZVHVLOT-AQCGAFNYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -6.85

logP 0.5674

PSA 149.95

MR 65.8155

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.24806

PM7_Total_Energy_ev -3766.68232

PM7_Electronic_Energy_ev -24233.1263

PM7_Dipole_Debye 2.09586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.642

PM7_LUMO_Energy_ev 0.467

PM7_COSMO_Area_square_ang 306.22

PM7_COSMO_Volue_cubic_ang 338.85

PM7_Electron_Affinity_ev -0.467

PM7_Ionization_Energy_ev 9.642

PM7_Energy_Gap_ev 10.109

PM7_Global_Hardness_ev 5.0545

PM7_Global_Softness_ev 0.19784350578692256

PM7_Chemical_Potential_ev -4.5875

PM7_Electronigativity_ev 4.5875

PM7_Back_Donation_Energy_ev -1.263625

PM7_Electrophilicity_ev 2.081823746166782

OPENEYE_Name (2~{S})-2-[[(5~{S})-5-amino-5-carboxy-pentyl]amino]pentanedioic acid

SMILES C(=O)(CCC(C(=O)O)NCCCCC(C(=O)O)N)O

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NCCCC[C@@H](C(=O)O)N

InChI 1/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/f/h14,16,18H

InChI_3D 1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1

AuxInfo 1/1/N:6,7,8,5,4,9,11,10,1,3,2,12,13,14,17,16,19,15,18/E:(14,15)(16,17)(18,19)/F:6,7,8,5,4,9,11,10,1,3,2,12,13,17,14,19,16,18,15/rA:39cCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s6;s6;s7;s2s5;s3s8;s11;s9s10;d1;d2;d3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s17;s18;s19;/rC:;-.634,-3.0981,0;-7,-2.4641,0;-.5,-.866,0;-1,-1.7321,0;-5,-3.4641,0;-4,-3.4641,0;-6,-3.4641,0;-3,-3.4641,0;-1.5,-2.5981,0;-7,-3.4641,0;-8,-3.4641,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;-6.134,-1.9641,0;-.5,.866,0;.2321,-2.5981,0;-7.866,-1.9641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5,-3.9641,0;-5,-2.9641,0;-4,-2.9641,0;-4,-3.9641,0;-6,-3.9641,0;-6,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;-1.933,-2.3481,0;-7,-3.9641,0;-8.25,-3.8971,0;-8.25,-3.0311,0;-1.75,-3.8971,0;-.25,1.299,0;.6651,-2.8481,0;-7.866,-1.4641,0;

Duplicates DB04207_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04207_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04207_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04207_p0.sdf

Formula	C₁₁H₂₀N₂O₆
MW	276.29
InChIKey	ZDGJAHTZVHVLOT-AQCGAFNYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-6.85
logP	0.5674
PSA	149.95
MR	65.8155
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.24806
PM7_Total_Energy_ev	-3766.68232
PM7_Electronic_Energy_ev	-24233.1263
PM7_Dipole_Debye	2.09586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.642
PM7_LUMO_Energy_ev	0.467
PM7_COSMO_Area_square_ang	306.22
PM7_COSMO_Volue_cubic_ang	338.85
PM7_Electron_Affinity_ev	-0.467
PM7_Ionization_Energy_ev	9.642
PM7_Energy_Gap_ev	10.109
PM7_Global_Hardness_ev	5.0545
PM7_Global_Softness_ev	0.19784350578692256
PM7_Chemical_Potential_ev	-4.5875
PM7_Electronigativity_ev	4.5875
PM7_Back_Donation_Energy_ev	-1.263625
PM7_Electrophilicity_ev	2.081823746166782
OPENEYE_Name	(2~{S})-2-[[(5~{S})-5-amino-5-carboxy-pentyl]amino]pentanedioic acid
SMILES	C(=O)(CCC(C(=O)O)NCCCCC(C(=O)O)N)O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NCCCC[C@@H](C(=O)O)N
InChI	1/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/f/h14,16,18H
InChI_3D	1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
AuxInfo	1/1/N:6,7,8,5,4,9,11,10,1,3,2,12,13,14,17,16,19,15,18/E:(14,15)(16,17)(18,19)/F:6,7,8,5,4,9,11,10,1,3,2,12,13,17,14,19,16,18,15/rA:39cCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s6;s6;s7;s2s5;s3s8;s11;s9s10;d1;d2;d3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s17;s18;s19;/rC:;-.634,-3.0981,0;-7,-2.4641,0;-.5,-.866,0;-1,-1.7321,0;-5,-3.4641,0;-4,-3.4641,0;-6,-3.4641,0;-3,-3.4641,0;-1.5,-2.5981,0;-7,-3.4641,0;-8,-3.4641,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;-6.134,-1.9641,0;-.5,.866,0;.2321,-2.5981,0;-7.866,-1.9641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5,-3.9641,0;-5,-2.9641,0;-4,-2.9641,0;-4,-3.9641,0;-6,-3.9641,0;-6,-2.9641,0;-3,-2.9641,0;-3,-3.9641,0;-1.933,-2.3481,0;-7,-3.9641,0;-8.25,-3.8971,0;-8.25,-3.0311,0;-1.75,-3.8971,0;-.25,1.299,0;.6651,-2.8481,0;-7.866,-1.4641,0;
Duplicates	DB04207_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04207_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04207_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04207_p0.sdf