CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08410_t1 (8011)

Formula C₁₄H₁₆N₃O₆

MW 322.3

InChIKey UCFVFUIGNWHAJJ-DMGHFTSHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 1.8871

PSA 141.32

MR 81.6542

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.82221

PM7_Total_Energy_ev -4266.85711

PM7_Electronic_Energy_ev -30786.17457

PM7_Dipole_Debye 9.32773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.903

PM7_LUMO_Energy_ev 0.964

PM7_COSMO_Area_square_ang 302.93

PM7_COSMO_Volue_cubic_ang 367.56

PM7_Electron_Affinity_ev -0.964

PM7_Ionization_Energy_ev 5.903

PM7_Energy_Gap_ev 6.867

PM7_Global_Hardness_ev 3.4335

PM7_Global_Softness_ev 0.291247997670016

PM7_Chemical_Potential_ev -2.4695

PM7_Electronigativity_ev 2.4695

PM7_Back_Donation_Energy_ev -0.858375

PM7_Electrophilicity_ev 0.8880777996213776

OPENEYE_Name 2-[[5-[(4-nitrophenyl)methylamino]-5-oxo-pentanoyl]amino]acetate

SMILES c1cc(ccc1CNC(=O)CCCC(=O)NCC(=O)[O-])N(=O)=O

Canonical_SMILES O=C(NCc1ccc(cc1)N(=O)=O)CCCC(=O)NCC(=O)O

InChI 1/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)/p-1/fC14H16N3O6/h15-16H/q-1

InChI_3D 1S/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)

AuxInfo 1/1/N:14,11,12,1,2,3,4,10,13,5,6,7,8,9,15,16,17,19,20,21,23,18,22/E:(4,5)(6,7)(20,21)(22,23)/F:m/E:m/CRV:17.5/rA:39nCCCCCCCCCCCCCCNNNOOOOOO-HHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7;s8;s9;s11s12;s7s10;s8s13;s6;d17;d7;d8;d9;d17;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.5,0;.866,-6.5,0;1.7321,-9,0;0,-1,0;.866,-3.5,0;.866,-5.5,0;1.7321,-8,0;.866,-4.5,0;0,-2,0;1.7321,-7,0;0,3.0104,0;-.866,3.5104,0;1.7321,-2,0;0,-7,0;.866,-9.5,0;.866,3.5104,0;2.5981,-9.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1.366,-3.5,0;.366,-3.5,0;.366,-5.5,0;1.366,-5.5,0;1.2321,-8,0;2.2321,-8,0;1.366,-4.5,0;.366,-4.5,0;-.433,-2.25,0;2.1651,-6.75,0;

Duplicates DB08410_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08410_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08410_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08410_t1.sdf

Formula	C₁₄H₁₆N₃O₆
MW	322.3
InChIKey	UCFVFUIGNWHAJJ-DMGHFTSHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	1.8871
PSA	141.32
MR	81.6542
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.82221
PM7_Total_Energy_ev	-4266.85711
PM7_Electronic_Energy_ev	-30786.17457
PM7_Dipole_Debye	9.32773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.903
PM7_LUMO_Energy_ev	0.964
PM7_COSMO_Area_square_ang	302.93
PM7_COSMO_Volue_cubic_ang	367.56
PM7_Electron_Affinity_ev	-0.964
PM7_Ionization_Energy_ev	5.903
PM7_Energy_Gap_ev	6.867
PM7_Global_Hardness_ev	3.4335
PM7_Global_Softness_ev	0.291247997670016
PM7_Chemical_Potential_ev	-2.4695
PM7_Electronigativity_ev	2.4695
PM7_Back_Donation_Energy_ev	-0.858375
PM7_Electrophilicity_ev	0.8880777996213776
OPENEYE_Name	2-[[5-[(4-nitrophenyl)methylamino]-5-oxo-pentanoyl]amino]acetate
SMILES	c1cc(ccc1CNC(=O)CCCC(=O)NCC(=O)[O-])N(=O)=O
Canonical_SMILES	O=C(NCc1ccc(cc1)N(=O)=O)CCCC(=O)NCC(=O)O
InChI	1/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)/p-1/fC14H16N3O6/h15-16H/q-1
InChI_3D	1S/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)
AuxInfo	1/1/N:14,11,12,1,2,3,4,10,13,5,6,7,8,9,15,16,17,19,20,21,23,18,22/E:(4,5)(6,7)(20,21)(22,23)/F:m/E:m/CRV:17.5/rA:39nCCCCCCCCCCCCCCNNNOOOOOO-HHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7;s8;s9;s11s12;s7s10;s8s13;s6;d17;d7;d8;d9;d17;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.5,0;.866,-6.5,0;1.7321,-9,0;0,-1,0;.866,-3.5,0;.866,-5.5,0;1.7321,-8,0;.866,-4.5,0;0,-2,0;1.7321,-7,0;0,3.0104,0;-.866,3.5104,0;1.7321,-2,0;0,-7,0;.866,-9.5,0;.866,3.5104,0;2.5981,-9.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1.366,-3.5,0;.366,-3.5,0;.366,-5.5,0;1.366,-5.5,0;1.2321,-8,0;2.2321,-8,0;1.366,-4.5,0;.366,-4.5,0;-.433,-2.25,0;2.1651,-6.75,0;
Duplicates	DB08410_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08410_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08410_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08410_t1.sdf