CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08835 (8467)

Formula C₁₁H₁₆N₂O₈

MW 304.26

InChIKey GUCKKCMJTSNWCU-RKFOQTEUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.41

logP -0.8182

PSA 170.1

MR 66.3098

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -365.07988

PM7_Total_Energy_ev -4304.0644

PM7_Electronic_Energy_ev -29147.66863

PM7_Dipole_Debye 5.00331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.172

PM7_LUMO_Energy_ev 0.109

PM7_COSMO_Area_square_ang 293.95

PM7_COSMO_Volue_cubic_ang 341.79

PM7_Electron_Affinity_ev -0.109

PM7_Ionization_Energy_ev 10.172

PM7_Energy_Gap_ev 10.281

PM7_Global_Hardness_ev 5.1405

PM7_Global_Softness_ev 0.19453360568038128

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -1.285125

PM7_Electrophilicity_ev 2.4624056268845442

OPENEYE_Name (2~{S})-2-[[(3~{S})-3-acetamido-3-carboxy-propanoyl]amino]pentanedioic acid

SMILES C(=O)(C)NC(C(=O)O)CC(=O)NC(C(=O)O)CCC(=O)O

Canonical_SMILES O=C(C[C@@H](C(=O)O)NC(=O)C)N[C@H](C(=O)O)CCC(=O)O

InChI 1/C11H16N2O8/c1-5(14)12-7(11(20)21)4-8(15)13-6(10(18)19)2-3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)(H,20,21)/f/h12-13,16,18,20H

InChI_3D 1S/C11H16N2O8/c1-5(14)12-7(11(20)21)4-8(15)13-6(10(18)19)2-3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t6-,7-/m0/s1

AuxInfo 1/1/N:6,9,8,7,1,11,10,2,3,5,4,12,13,14,15,16,19,18,21,17,20/E:(16,17)(18,19)(20,21)/F:6,9,8,7,1,11,10,2,3,5,4,12,13,14,15,19,16,21,18,20,17/rA:37cCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s8;s4s7;s5s9;s1s10;s2s11;d1;d2;d3;d4;d5;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s19;s20;s21;/rC:;1,3.4641,0;2.5,7.7942,0;-.866,2.2321,0;.134,5.6962,0;-.5,-.866,0;.5,2.5981,0;2,6.9282,0;1.5,6.0622,0;0,1.7321,0;1,5.1962,0;-.5,.866,0;.5,4.3301,0;1,0,0;2,3.4641,0;2,8.6603,0;-.866,3.2321,0;-.732,5.1962,0;3.5,7.7942,0;-1.7321,1.7321,0;.134,6.6962,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;.067,2.8481,0;1.567,7.1782,0;2.433,6.6782,0;1.067,6.3122,0;1.933,5.8122,0;.433,1.4821,0;1.433,4.9462,0;-1,.866,0;0,4.3301,0;3.75,8.2272,0;-2.1651,1.9821,0;-.299,6.9462,0;

Duplicates DB08835

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08835.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08835.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08835.sdf

Formula	C₁₁H₁₆N₂O₈
MW	304.26
InChIKey	GUCKKCMJTSNWCU-RKFOQTEUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.41
logP	-0.8182
PSA	170.1
MR	66.3098
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-365.07988
PM7_Total_Energy_ev	-4304.0644
PM7_Electronic_Energy_ev	-29147.66863
PM7_Dipole_Debye	5.00331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.172
PM7_LUMO_Energy_ev	0.109
PM7_COSMO_Area_square_ang	293.95
PM7_COSMO_Volue_cubic_ang	341.79
PM7_Electron_Affinity_ev	-0.109
PM7_Ionization_Energy_ev	10.172
PM7_Energy_Gap_ev	10.281
PM7_Global_Hardness_ev	5.1405
PM7_Global_Softness_ev	0.19453360568038128
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-1.285125
PM7_Electrophilicity_ev	2.4624056268845442
OPENEYE_Name	(2~{S})-2-[[(3~{S})-3-acetamido-3-carboxy-propanoyl]amino]pentanedioic acid
SMILES	C(=O)(C)NC(C(=O)O)CC(=O)NC(C(=O)O)CCC(=O)O
Canonical_SMILES	O=C(C[C@@H](C(=O)O)NC(=O)C)N[C@H](C(=O)O)CCC(=O)O
InChI	1/C11H16N2O8/c1-5(14)12-7(11(20)21)4-8(15)13-6(10(18)19)2-3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)(H,20,21)/f/h12-13,16,18,20H
InChI_3D	1S/C11H16N2O8/c1-5(14)12-7(11(20)21)4-8(15)13-6(10(18)19)2-3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t6-,7-/m0/s1
AuxInfo	1/1/N:6,9,8,7,1,11,10,2,3,5,4,12,13,14,15,16,19,18,21,17,20/E:(16,17)(18,19)(20,21)/F:6,9,8,7,1,11,10,2,3,5,4,12,13,14,15,19,16,21,18,20,17/rA:37cCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s8;s4s7;s5s9;s1s10;s2s11;d1;d2;d3;d4;d5;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s19;s20;s21;/rC:;1,3.4641,0;2.5,7.7942,0;-.866,2.2321,0;.134,5.6962,0;-.5,-.866,0;.5,2.5981,0;2,6.9282,0;1.5,6.0622,0;0,1.7321,0;1,5.1962,0;-.5,.866,0;.5,4.3301,0;1,0,0;2,3.4641,0;2,8.6603,0;-.866,3.2321,0;-.732,5.1962,0;3.5,7.7942,0;-1.7321,1.7321,0;.134,6.6962,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;.067,2.8481,0;1.567,7.1782,0;2.433,6.6782,0;1.067,6.3122,0;1.933,5.8122,0;.433,1.4821,0;1.433,4.9462,0;-1,.866,0;0,4.3301,0;3.75,8.2272,0;-2.1651,1.9821,0;-.299,6.9462,0;
Duplicates	DB08835
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08835.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08835.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08835.sdf