CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08410_t0 (8010)

Formula C₁₄H₁₇N₃O₆

MW 323.3

InChIKey UCFVFUIGNWHAJJ-ZQYUKLRKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.83

logP 1.7785

PSA 145.16

MR 80.0737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.69092

PM7_Total_Energy_ev -4277.94274

PM7_Electronic_Energy_ev -31400.83056

PM7_Dipole_Debye 4.07631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.06

PM7_LUMO_Energy_ev -1.589

PM7_COSMO_Area_square_ang 301.45

PM7_COSMO_Volue_cubic_ang 372.68

PM7_Electron_Affinity_ev 1.589

PM7_Ionization_Energy_ev 10.06

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -5.8245

PM7_Electronigativity_ev 5.8245

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 4.004816462046984

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

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)/f/h15-16,20H

InChI_3D 1S/C14H18N3O6/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)(H,22,23)

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:14,11,12,1,2,3,4,10,13,5,6,7,8,9,15,16,17,19,20,23,21,18,22/E:(4,5)(6,7)(22,23)/CRV:17.5/rA:40nCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7;s8;s9;s11s12;s7s10;s8s13;s6;s17;d7;d8;d9;d17;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s23;/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;2.5981,-10,0;

Duplicates DB08410_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08410_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08410_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08410_t0.sdf

Formula	C₁₄H₁₇N₃O₆
MW	323.3
InChIKey	UCFVFUIGNWHAJJ-ZQYUKLRKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.83
logP	1.7785
PSA	145.16
MR	80.0737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.69092
PM7_Total_Energy_ev	-4277.94274
PM7_Electronic_Energy_ev	-31400.83056
PM7_Dipole_Debye	4.07631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.06
PM7_LUMO_Energy_ev	-1.589
PM7_COSMO_Area_square_ang	301.45
PM7_COSMO_Volue_cubic_ang	372.68
PM7_Electron_Affinity_ev	1.589
PM7_Ionization_Energy_ev	10.06
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-5.8245
PM7_Electronigativity_ev	5.8245
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	4.004816462046984
OPENEYE_Name	2-[[5-[(4-nitrophenyl)methylamino]-5-oxo-pentanoyl]amino]acetic acid
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)/f/h15-16,20H
InChI_3D	1S/C14H18N3O6/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)(H,22,23)
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:14,11,12,1,2,3,4,10,13,5,6,7,8,9,15,16,17,19,20,23,21,18,22/E:(4,5)(6,7)(22,23)/CRV:17.5/rA:40nCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7;s8;s9;s11s12;s7s10;s8s13;s6;s17;d7;d8;d9;d17;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s23;/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;2.5981,-10,0;
Duplicates	DB08410_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08410_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08410_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08410_t0.sdf