CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08576_p7 (8192)

Formula C₉H₁₆N₃O₂

MW 198.24

InChIKey CLBJJWUUSJAAPJ-OBBPMGFINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP -0.257

PSA 72.6

MR 52.6289

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.52437

PM7_Total_Energy_ev -2462.48835

PM7_Electronic_Energy_ev -14787.45731

PM7_Dipole_Debye 16.42457

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.036

PM7_LUMO_Energy_ev -4.994

PM7_COSMO_Area_square_ang 243.98

PM7_COSMO_Volue_cubic_ang 253.04

PM7_Electron_Affinity_ev 4.994

PM7_Ionization_Energy_ev 14.036

PM7_Energy_Gap_ev 9.042

PM7_Global_Hardness_ev 4.521

PM7_Global_Softness_ev 0.22119000221190002

PM7_Chemical_Potential_ev -9.515

PM7_Electronigativity_ev 9.515

PM7_Back_Donation_Energy_ev -1.13025

PM7_Electrophilicity_ev 10.012743309002433

OPENEYE_Name [2-(5-~{tert}-butyl-1,3,4-oxadiazol-2-yl)-2-oxo-ethyl]-methyl-ammonium

SMILES c1(nnc(o1)C(C)(C)C)C(=O)C[NH2+]C

Canonical_SMILES C[NH2+]CC(=O)c1nnc(o1)C(C)(C)C

InChI 1/C9H15N3O2/c1-9(2,3)8-12-11-7(14-8)6(13)5-10-4/h10H,5H2,1-4H3/p+1/fC9H16N3O2/h10H/q+1

InChI_3D 1S/C9H15N3O2/c1-9(2,3)8-12-11-7(14-8)6(13)5-10-4/h10H,5H2,1-4H3/p+1

AuxInfo 1/1/N:4,5,6,7,8,3,1,2,9,12,10,11,13,14/E:(1,2,3)/F:m/E:m/rA:30nCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHH/rB:;s1;;;;;s3;s2s4s5s6;d1;d2s10;s7s8;d3;s1s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s12;s12;/rC:;-1.6198,0,0;.9515,.3077,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-3.5222,.6173,0;1.5793,3.2412,0;1.1608,1.2855,0;-2.571,.3086,0;-.3118,-.9518,0;-1.3133,-.9518,0;1.3701,2.2634,0;1.6937,-.3625,0;-.8125,.5908,0;-2.404,-.7969,0;-3.3552,-.4882,0;-3.0339,-1.1182,0;-2.738,1.4141,0;-1.7868,1.1055,0;-2.108,1.7354,0;-3.6765,.1417,0;-3.3679,1.0928,0;-3.9978,.7716,0;1.0904,3.3459,0;1.684,3.7302,0;2.0683,3.1366,0;.6718,1.3902,0;1.6497,1.1809,0;1.859,2.1588,0;.8811,2.368,0;

Duplicates DB08576_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08576_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08576_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08576_p7.sdf

Formula	C₉H₁₆N₃O₂
MW	198.24
InChIKey	CLBJJWUUSJAAPJ-OBBPMGFINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	-0.257
PSA	72.6
MR	52.6289
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.52437
PM7_Total_Energy_ev	-2462.48835
PM7_Electronic_Energy_ev	-14787.45731
PM7_Dipole_Debye	16.42457
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.036
PM7_LUMO_Energy_ev	-4.994
PM7_COSMO_Area_square_ang	243.98
PM7_COSMO_Volue_cubic_ang	253.04
PM7_Electron_Affinity_ev	4.994
PM7_Ionization_Energy_ev	14.036
PM7_Energy_Gap_ev	9.042
PM7_Global_Hardness_ev	4.521
PM7_Global_Softness_ev	0.22119000221190002
PM7_Chemical_Potential_ev	-9.515
PM7_Electronigativity_ev	9.515
PM7_Back_Donation_Energy_ev	-1.13025
PM7_Electrophilicity_ev	10.012743309002433
OPENEYE_Name	[2-(5-~{tert}-butyl-1,3,4-oxadiazol-2-yl)-2-oxo-ethyl]-methyl-ammonium
SMILES	c1(nnc(o1)C(C)(C)C)C(=O)C[NH2+]C
Canonical_SMILES	C[NH2+]CC(=O)c1nnc(o1)C(C)(C)C
InChI	1/C9H15N3O2/c1-9(2,3)8-12-11-7(14-8)6(13)5-10-4/h10H,5H2,1-4H3/p+1/fC9H16N3O2/h10H/q+1
InChI_3D	1S/C9H15N3O2/c1-9(2,3)8-12-11-7(14-8)6(13)5-10-4/h10H,5H2,1-4H3/p+1
AuxInfo	1/1/N:4,5,6,7,8,3,1,2,9,12,10,11,13,14/E:(1,2,3)/F:m/E:m/rA:30nCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHH/rB:;s1;;;;;s3;s2s4s5s6;d1;d2s10;s7s8;d3;s1s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s12;s12;/rC:;-1.6198,0,0;.9515,.3077,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-3.5222,.6173,0;1.5793,3.2412,0;1.1608,1.2855,0;-2.571,.3086,0;-.3118,-.9518,0;-1.3133,-.9518,0;1.3701,2.2634,0;1.6937,-.3625,0;-.8125,.5908,0;-2.404,-.7969,0;-3.3552,-.4882,0;-3.0339,-1.1182,0;-2.738,1.4141,0;-1.7868,1.1055,0;-2.108,1.7354,0;-3.6765,.1417,0;-3.3679,1.0928,0;-3.9978,.7716,0;1.0904,3.3459,0;1.684,3.7302,0;2.0683,3.1366,0;.6718,1.3902,0;1.6497,1.1809,0;1.859,2.1588,0;.8811,2.368,0;
Duplicates	DB08576_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08576_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08576_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08576_p7.sdf