CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07055_t0 (6407)

Formula C₁₁H₉N₅O₂

MW 243.22

InChIKey DEOJDUHRJBKATO-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP -0.0237

PSA 91.84

MR 63.7507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.26891

PM7_Total_Energy_ev -2992.02473

PM7_Electronic_Energy_ev -18835.11298

PM7_Dipole_Debye 7.94555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.739

PM7_LUMO_Energy_ev -1.833

PM7_COSMO_Area_square_ang 246.52

PM7_COSMO_Volue_cubic_ang 262.43

PM7_Electron_Affinity_ev 1.833

PM7_Ionization_Energy_ev 10.739

PM7_Energy_Gap_ev 8.906

PM7_Global_Hardness_ev 4.453

PM7_Global_Softness_ev 0.22456770716370986

PM7_Chemical_Potential_ev -6.286

PM7_Electronigativity_ev 6.286

PM7_Back_Donation_Energy_ev -1.11325

PM7_Electrophilicity_ev 4.436761284527285

OPENEYE_Name 2-[2-(1~{H}-tetrazol-5-yl)ethyl]isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)CCc3nnn[nH]3

Canonical_SMILES O=C1N(CCc2nnn[nH]2)C(=O)c2c1cccc2

InChI 1/C11H9N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2,(H,12,13,14,15)/f/h12H

InChI_3D 1S/C11H9N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2,(H,12,13,14,15)

AuxInfo 1/1/N:1,2,3,4,10,11,5,6,7,8,9,12,15,13,14,16,17,18/E:(1,2)(3,4)(7,8)(10,11)(12,13)(14,15)(17,18)/F:1,2,3,4,10,11,5,6,7,8,9,15,12,14,13,16,17,18/E:(1,2)(3,4)(7,8)(10,11)(17,18)/rA:27nCCCCCCCCCCCNNNNNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s7;s10;d7;s12;d13;s7s14;s8s9s11;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s15;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2858,-.5034,0;2.6938,.311,0;2.6938,-1.3184,0;5.2858,-.5035,0;4.2858,-.5035,0;6.8711,-1.3142,0;7.8237,-1.0051,0;7.8265,-.0035,0;6.8713,.3078,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;6.7162,.7832,0;

Duplicates DB07055_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07055_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07055_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07055_t0.sdf

Formula	C₁₁H₉N₅O₂
MW	243.22
InChIKey	DEOJDUHRJBKATO-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	-0.0237
PSA	91.84
MR	63.7507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.26891
PM7_Total_Energy_ev	-2992.02473
PM7_Electronic_Energy_ev	-18835.11298
PM7_Dipole_Debye	7.94555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.739
PM7_LUMO_Energy_ev	-1.833
PM7_COSMO_Area_square_ang	246.52
PM7_COSMO_Volue_cubic_ang	262.43
PM7_Electron_Affinity_ev	1.833
PM7_Ionization_Energy_ev	10.739
PM7_Energy_Gap_ev	8.906
PM7_Global_Hardness_ev	4.453
PM7_Global_Softness_ev	0.22456770716370986
PM7_Chemical_Potential_ev	-6.286
PM7_Electronigativity_ev	6.286
PM7_Back_Donation_Energy_ev	-1.11325
PM7_Electrophilicity_ev	4.436761284527285
OPENEYE_Name	2-[2-(1~{H}-tetrazol-5-yl)ethyl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)CCc3nnn[nH]3
Canonical_SMILES	O=C1N(CCc2nnn[nH]2)C(=O)c2c1cccc2
InChI	1/C11H9N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2,(H,12,13,14,15)/f/h12H
InChI_3D	1S/C11H9N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2,(H,12,13,14,15)
AuxInfo	1/1/N:1,2,3,4,10,11,5,6,7,8,9,12,15,13,14,16,17,18/E:(1,2)(3,4)(7,8)(10,11)(12,13)(14,15)(17,18)/F:1,2,3,4,10,11,5,6,7,8,9,15,12,14,13,16,17,18/E:(1,2)(3,4)(7,8)(10,11)(17,18)/rA:27nCCCCCCCCCCCNNNNNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s7;s10;d7;s12;d13;s7s14;s8s9s11;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s15;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2858,-.5034,0;2.6938,.311,0;2.6938,-1.3184,0;5.2858,-.5035,0;4.2858,-.5035,0;6.8711,-1.3142,0;7.8237,-1.0051,0;7.8265,-.0035,0;6.8713,.3078,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;6.7162,.7832,0;
Duplicates	DB07055_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07055_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07055_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07055_t0.sdf