CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08576_p0 (8191)

Formula C₉H₁₅N₃O₂

MW 197.24

InChIKey CLBJJWUUSJAAPJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 1.1601

PSA 68.02

MR 51.3712

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.33484

PM7_Total_Energy_ev -2455.74261

PM7_Electronic_Energy_ev -14514.06668

PM7_Dipole_Debye 7.24874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -1.18

PM7_COSMO_Area_square_ang 239.99

PM7_COSMO_Volue_cubic_ang 249.69

PM7_Electron_Affinity_ev 1.18

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -5.2905

PM7_Electronigativity_ev 5.2905

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 3.4046211227344605

OPENEYE_Name 1-(5-~{tert}-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethanone

SMILES c1(nnc(o1)C(C)(C)C)C(=O)CNC

Canonical_SMILES CNCC(=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

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

AuxInfo 1/0/N:4,5,6,7,8,3,1,2,9,12,10,11,13,14/E:(1,2,3)/rA:29nCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;s1;;;;;s3;s2s4s5s6;d1;d2s10;s7s8;d3;s1s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s12;/rC:;-1.6198,0,0;.9515,.3077,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-3.5222,.6173,0;2.3215,2.5711,0;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;2.1677,3.0468,0;2.4754,2.0953,0;2.7973,2.7249,0;.6718,1.3902,0;1.6497,1.1809,0;.999,2.5985,0;

Duplicates DB08576_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08576_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08576_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08576_p0.sdf

Formula	C₉H₁₅N₃O₂
MW	197.24
InChIKey	CLBJJWUUSJAAPJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	1.1601
PSA	68.02
MR	51.3712
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.33484
PM7_Total_Energy_ev	-2455.74261
PM7_Electronic_Energy_ev	-14514.06668
PM7_Dipole_Debye	7.24874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-1.18
PM7_COSMO_Area_square_ang	239.99
PM7_COSMO_Volue_cubic_ang	249.69
PM7_Electron_Affinity_ev	1.18
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-5.2905
PM7_Electronigativity_ev	5.2905
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	3.4046211227344605
OPENEYE_Name	1-(5-~{tert}-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethanone
SMILES	c1(nnc(o1)C(C)(C)C)C(=O)CNC
Canonical_SMILES	CNCC(=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
InChI_3D	1S/C9H15N3O2/c1-9(2,3)8-12-11-7(14-8)6(13)5-10-4/h10H,5H2,1-4H3
AuxInfo	1/0/N:4,5,6,7,8,3,1,2,9,12,10,11,13,14/E:(1,2,3)/rA:29nCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;s1;;;;;s3;s2s4s5s6;d1;d2s10;s7s8;d3;s1s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s12;/rC:;-1.6198,0,0;.9515,.3077,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-3.5222,.6173,0;2.3215,2.5711,0;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;2.1677,3.0468,0;2.4754,2.0953,0;2.7973,2.7249,0;.6718,1.3902,0;1.6497,1.1809,0;.999,2.5985,0;
Duplicates	DB08576_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08576_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08576_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08576_p0.sdf