CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02275_p0_t1 (2537)

Formula C₁₃H₁₆N₃O₃

MW 262.29

InChIKey RKENUDLWOVIKJP-ACPXTHADNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP -0.6167

PSA 99.83

MR 70.3961

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.9005

PM7_Total_Energy_ev -3249.12773

PM7_Electronic_Energy_ev -23300.25079

PM7_Dipole_Debye 6.43967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.566

PM7_LUMO_Energy_ev -3.868

PM7_COSMO_Area_square_ang 252.65

PM7_COSMO_Volue_cubic_ang 306.07

PM7_Electron_Affinity_ev 3.868

PM7_Ionization_Energy_ev 12.566

PM7_Energy_Gap_ev 8.698

PM7_Global_Hardness_ev 4.349

PM7_Global_Softness_ev 0.22993791676247413

PM7_Chemical_Potential_ev -8.217

PM7_Electronigativity_ev 8.217

PM7_Back_Donation_Energy_ev -1.08725

PM7_Electrophilicity_ev 7.762599333180042

OPENEYE_Name [5-hydroxy-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-1-(2-oxoethyl)imidazol-2-yl]methylammonium

SMILES c1(c(n(c(n1)C[NH3+])CC=O)O)CC2C=CC(=O)C=C2

Canonical_SMILES O=CCn1c(C[NH3+])nc(c1O)C[C@@H]1C=CC(=O)C=C1

InChI 1/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,19H,5,7-8,14H2/p+1/fC13H16N3O3/h14H/q+1

InChI_3D 1S/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,19H,5,7-8,14H2/p+1

AuxInfo 1/1/N:6,7,4,5,13,9,11,12,10,8,1,3,2,16,14,15,18,17,19/E:(1,2)(3,4)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHH/rB:d1;;;;d4;d5;s4s5;;s6s7;s1s10;s3;s9;s1d3;s2s3s13;s12;d8;d9;s2;s4;s5;s6;s7;s9;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s19;/rC:;-.3065,.9519,0;1.3131,.9519,0;-2.8643,-3.4313,0;-3.2884,-1.7488,0;-1.8939,-3.1896,0;-2.3152,-1.4973,0;-3.5629,-2.7157,0;.4976,3.5426,0;-1.6194,-2.2226,0;-.5889,-.8082,0;2.2646,1.2597,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;-4.5322,-2.9616,0;1.3629,4.0439,0;-1.2577,1.2606,0;-3.0009,-3.9123,0;-3.6377,-1.391,0;-1.5462,-3.5489,0;-2.1786,-1.0163,0;.0642,3.7919,0;-1.1698,-2.4415,0;-.1847,-1.1027,0;-.993,-.5138,0;2.1107,1.7354,0;2.4184,.7839,0;.9992,2.5434,0;-.0008,2.5418,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;-1.6291,.9258,0;

Duplicates DB02275_p0_t1;DB02275_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02275_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02275_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02275_p0_t1.sdf

Formula	C₁₃H₁₆N₃O₃
MW	262.29
InChIKey	RKENUDLWOVIKJP-ACPXTHADNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	-0.6167
PSA	99.83
MR	70.3961
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.9005
PM7_Total_Energy_ev	-3249.12773
PM7_Electronic_Energy_ev	-23300.25079
PM7_Dipole_Debye	6.43967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.566
PM7_LUMO_Energy_ev	-3.868
PM7_COSMO_Area_square_ang	252.65
PM7_COSMO_Volue_cubic_ang	306.07
PM7_Electron_Affinity_ev	3.868
PM7_Ionization_Energy_ev	12.566
PM7_Energy_Gap_ev	8.698
PM7_Global_Hardness_ev	4.349
PM7_Global_Softness_ev	0.22993791676247413
PM7_Chemical_Potential_ev	-8.217
PM7_Electronigativity_ev	8.217
PM7_Back_Donation_Energy_ev	-1.08725
PM7_Electrophilicity_ev	7.762599333180042
OPENEYE_Name	[5-hydroxy-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-1-(2-oxoethyl)imidazol-2-yl]methylammonium
SMILES	c1(c(n(c(n1)C[NH3+])CC=O)O)CC2C=CC(=O)C=C2
Canonical_SMILES	O=CCn1c(C[NH3+])nc(c1O)C[C@@H]1C=CC(=O)C=C1
InChI	1/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,19H,5,7-8,14H2/p+1/fC13H16N3O3/h14H/q+1
InChI_3D	1S/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,19H,5,7-8,14H2/p+1
AuxInfo	1/1/N:6,7,4,5,13,9,11,12,10,8,1,3,2,16,14,15,18,17,19/E:(1,2)(3,4)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHH/rB:d1;;;;d4;d5;s4s5;;s6s7;s1s10;s3;s9;s1d3;s2s3s13;s12;d8;d9;s2;s4;s5;s6;s7;s9;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s19;/rC:;-.3065,.9519,0;1.3131,.9519,0;-2.8643,-3.4313,0;-3.2884,-1.7488,0;-1.8939,-3.1896,0;-2.3152,-1.4973,0;-3.5629,-2.7157,0;.4976,3.5426,0;-1.6194,-2.2226,0;-.5889,-.8082,0;2.2646,1.2597,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;-4.5322,-2.9616,0;1.3629,4.0439,0;-1.2577,1.2606,0;-3.0009,-3.9123,0;-3.6377,-1.391,0;-1.5462,-3.5489,0;-2.1786,-1.0163,0;.0642,3.7919,0;-1.1698,-2.4415,0;-.1847,-1.1027,0;-.993,-.5138,0;2.1107,1.7354,0;2.4184,.7839,0;.9992,2.5434,0;-.0008,2.5418,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;-1.6291,.9258,0;
Duplicates	DB02275_p0_t1;DB02275_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02275_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02275_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02275_p0_t1.sdf