CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02275_p7_t0 (2538)

Formula C₁₃H₁₇N₃O₃

MW 263.3

InChIKey MONOYMGQJZJGBR-JXYCUWRENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP -1.6744

PSA 105.94

MR 78.7788

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 348.38036

PM7_Total_Energy_ev -3251.68599

PM7_Electronic_Energy_ev -21915.31103

PM7_Dipole_Debye 28.11876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.37

PM7_LUMO_Energy_ev -9.484

PM7_COSMO_Area_square_ang 285.44

PM7_COSMO_Volue_cubic_ang 314.06

PM7_Electron_Affinity_ev 9.484

PM7_Ionization_Energy_ev 14.37

PM7_Energy_Gap_ev 4.886

PM7_Global_Hardness_ev 2.443

PM7_Global_Softness_ev 0.4093327875562833

PM7_Chemical_Potential_ev -11.927

PM7_Electronigativity_ev 11.927

PM7_Back_Donation_Energy_ev -0.61075

PM7_Electrophilicity_ev 29.114475849365533

OPENEYE_Name [(4~{S})-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-1-(2-oxoethyl)-4~{H}-imidazol-3-ium-2-yl]methylammonium

SMILES C1=CC(C=CC1=O)CC2C(=O)N(C(=[NH+]2)C[NH3+])CC=O

Canonical_SMILES O=CCN1C(=[NH][C@H](C1=O)C[C@@H]1C=CC(=O)C=C1)C[NH3+]

InChI 1/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11H,5,7-8,14H2/p+2/fC13H17N3O3/h14-15H/q+2

InChI_3D 1S/C13H16N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11,15H,5,7-8,14H2/p+1/t11-/m0/s1

AuxInfo 1/1/N:3,4,1,2,12,8,13,11,9,5,10,7,6,16,14,15,19,17,18/E:(1,2)(3,4)/F:m/E:m/rA:36cCCCCCCCCCCCCCN+NN+OOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s3s4;s6;s7;s8;s9s10;d7s10;s6s7s12;s11;d5;d6;d8;s1;s2;s3;s4;s8;s9;s10;s11;s11;s12;s12;s13;s13;s16;s16;s14;s16;/rC:-5.187,-.8951,0;-4.7142,.7744,0;-4.2256,-1.1703,0;-3.7454,.5062,0;-5.4349,.0737,0;;1.3131,.9519,0;2.1751,-1.6194,0;-3.5048,-.4697,0;-.3065,.9519,0;2.2646,1.2597,0;1.5883,-.8097,0;-1.9057,.2411,0;.5007,1.5426,0;1.0014,0,0;3.216,1.5674,0;-6.3975,.3448,0;-.5889,-.8082,0;1.7673,-2.5325,0;-5.5455,-1.2436,0;-4.8381,1.2588,0;-4.1037,-1.6553,0;-3.3869,.8548,0;2.6724,-1.5677,0;-3.2247,-.8838,0;-.5571,1.3846,0;2.4184,.7839,0;2.1107,1.7354,0;1.1834,-1.1031,0;1.9931,-.5163,0;-2.1087,.698,0;-1.7026,-.2158,0;3.3699,1.0917,0;3.0622,2.0431,0;.4999,2.0426,0;3.6918,1.7213,0;

Duplicates DB02275_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02275_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02275_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02275_p7_t0.sdf

Formula	C₁₃H₁₇N₃O₃
MW	263.3
InChIKey	MONOYMGQJZJGBR-JXYCUWRENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	-1.6744
PSA	105.94
MR	78.7788
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	348.38036
PM7_Total_Energy_ev	-3251.68599
PM7_Electronic_Energy_ev	-21915.31103
PM7_Dipole_Debye	28.11876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.37
PM7_LUMO_Energy_ev	-9.484
PM7_COSMO_Area_square_ang	285.44
PM7_COSMO_Volue_cubic_ang	314.06
PM7_Electron_Affinity_ev	9.484
PM7_Ionization_Energy_ev	14.37
PM7_Energy_Gap_ev	4.886
PM7_Global_Hardness_ev	2.443
PM7_Global_Softness_ev	0.4093327875562833
PM7_Chemical_Potential_ev	-11.927
PM7_Electronigativity_ev	11.927
PM7_Back_Donation_Energy_ev	-0.61075
PM7_Electrophilicity_ev	29.114475849365533
OPENEYE_Name	[(4~{S})-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-1-(2-oxoethyl)-4~{H}-imidazol-3-ium-2-yl]methylammonium
SMILES	C1=CC(C=CC1=O)CC2C(=O)N(C(=[NH+]2)C[NH3+])CC=O
Canonical_SMILES	O=CCN1C(=[NH][C@H](C1=O)C[C@@H]1C=CC(=O)C=C1)C[NH3+]
InChI	1/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11H,5,7-8,14H2/p+2/fC13H17N3O3/h14-15H/q+2
InChI_3D	1S/C13H16N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11,15H,5,7-8,14H2/p+1/t11-/m0/s1
AuxInfo	1/1/N:3,4,1,2,12,8,13,11,9,5,10,7,6,16,14,15,19,17,18/E:(1,2)(3,4)/F:m/E:m/rA:36cCCCCCCCCCCCCCN+NN+OOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s3s4;s6;s7;s8;s9s10;d7s10;s6s7s12;s11;d5;d6;d8;s1;s2;s3;s4;s8;s9;s10;s11;s11;s12;s12;s13;s13;s16;s16;s14;s16;/rC:-5.187,-.8951,0;-4.7142,.7744,0;-4.2256,-1.1703,0;-3.7454,.5062,0;-5.4349,.0737,0;;1.3131,.9519,0;2.1751,-1.6194,0;-3.5048,-.4697,0;-.3065,.9519,0;2.2646,1.2597,0;1.5883,-.8097,0;-1.9057,.2411,0;.5007,1.5426,0;1.0014,0,0;3.216,1.5674,0;-6.3975,.3448,0;-.5889,-.8082,0;1.7673,-2.5325,0;-5.5455,-1.2436,0;-4.8381,1.2588,0;-4.1037,-1.6553,0;-3.3869,.8548,0;2.6724,-1.5677,0;-3.2247,-.8838,0;-.5571,1.3846,0;2.4184,.7839,0;2.1107,1.7354,0;1.1834,-1.1031,0;1.9931,-.5163,0;-2.1087,.698,0;-1.7026,-.2158,0;3.3699,1.0917,0;3.0622,2.0431,0;.4999,2.0426,0;3.6918,1.7213,0;
Duplicates	DB02275_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02275_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02275_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02275_p7_t0.sdf