CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03833_p0 (4124)

Formula C₁₁H₁₇N₃O₂

MW 223.27

InChIKey YUKGJYBQODPVBL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 1.98

logP 1.6306

PSA 68.02

MR 62.7862

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.07281

PM7_Total_Energy_ev -2728.62898

PM7_Electronic_Energy_ev -17603.23168

PM7_Dipole_Debye 3.59749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev -1.258

PM7_COSMO_Area_square_ang 258.5

PM7_COSMO_Volue_cubic_ang 276.97

PM7_Electron_Affinity_ev 1.258

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 8.288

PM7_Global_Hardness_ev 4.144

PM7_Global_Softness_ev 0.2413127413127413

PM7_Chemical_Potential_ev -5.402

PM7_Electronigativity_ev 5.402

PM7_Back_Donation_Energy_ev -1.036

PM7_Electrophilicity_ev 3.5209464285714285

OPENEYE_Name (5-~{tert}-butyl-1,3,4-oxadiazol-2-yl)-[(2~{S})-pyrrolidin-2-yl]methanone

SMILES c1(nnc(o1)C(C)(C)C)C(=O)C2CCCN2

Canonical_SMILES O=C(c1nnc(o1)C(C)(C)C)[C@@H]1CCCN1

InChI 1/C11H17N3O2/c1-11(2,3)10-14-13-9(16-10)8(15)7-5-4-6-12-7/h7,12H,4-6H2,1-3H3

InChI_3D 1S/C11H17N3O2/c1-11(2,3)10-14-13-9(16-10)8(15)7-5-4-6-12-7/h7,12H,4-6H2,1-3H3/t7-/m0/s1

AuxInfo 1/0/N:8,9,10,4,5,6,7,3,1,2,11,14,12,13,15,16/E:(1,2,3)/rA:33cCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s3s5;;;;s2s8s9s10;d1;d2s12;s6s7;d3;s1s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;/rC:;-1.6198,0,0;.9515,.3077,0;2.1161,2.5963,0;1.1635,2.2871,0;2.7015,1.7856,0;1.1608,1.2855,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-3.5222,.6173,0;-2.571,.3086,0;-.3118,-.9518,0;-1.3133,-.9518,0;2.116,.9744,0;1.6937,-.3625,0;-.8125,.5908,0;1.9133,3.0533,0;2.5496,2.8454,0;.6662,2.2358,0;1.0601,2.7763,0;3.0733,2.1198,0;3.0734,1.4514,0;.6636,1.3388,0;-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;2.271,.4991,0;

Duplicates DB03833_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03833_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03833_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03833_p0.sdf

Formula	C₁₁H₁₇N₃O₂
MW	223.27
InChIKey	YUKGJYBQODPVBL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	1.98
logP	1.6306
PSA	68.02
MR	62.7862
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.07281
PM7_Total_Energy_ev	-2728.62898
PM7_Electronic_Energy_ev	-17603.23168
PM7_Dipole_Debye	3.59749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	-1.258
PM7_COSMO_Area_square_ang	258.5
PM7_COSMO_Volue_cubic_ang	276.97
PM7_Electron_Affinity_ev	1.258
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	8.288
PM7_Global_Hardness_ev	4.144
PM7_Global_Softness_ev	0.2413127413127413
PM7_Chemical_Potential_ev	-5.402
PM7_Electronigativity_ev	5.402
PM7_Back_Donation_Energy_ev	-1.036
PM7_Electrophilicity_ev	3.5209464285714285
OPENEYE_Name	(5-~{tert}-butyl-1,3,4-oxadiazol-2-yl)-[(2~{S})-pyrrolidin-2-yl]methanone
SMILES	c1(nnc(o1)C(C)(C)C)C(=O)C2CCCN2
Canonical_SMILES	O=C(c1nnc(o1)C(C)(C)C)[C@@H]1CCCN1
InChI	1/C11H17N3O2/c1-11(2,3)10-14-13-9(16-10)8(15)7-5-4-6-12-7/h7,12H,4-6H2,1-3H3
InChI_3D	1S/C11H17N3O2/c1-11(2,3)10-14-13-9(16-10)8(15)7-5-4-6-12-7/h7,12H,4-6H2,1-3H3/t7-/m0/s1
AuxInfo	1/0/N:8,9,10,4,5,6,7,3,1,2,11,14,12,13,15,16/E:(1,2,3)/rA:33cCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s3s5;;;;s2s8s9s10;d1;d2s12;s6s7;d3;s1s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;/rC:;-1.6198,0,0;.9515,.3077,0;2.1161,2.5963,0;1.1635,2.2871,0;2.7015,1.7856,0;1.1608,1.2855,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-3.5222,.6173,0;-2.571,.3086,0;-.3118,-.9518,0;-1.3133,-.9518,0;2.116,.9744,0;1.6937,-.3625,0;-.8125,.5908,0;1.9133,3.0533,0;2.5496,2.8454,0;.6662,2.2358,0;1.0601,2.7763,0;3.0733,2.1198,0;3.0734,1.4514,0;.6636,1.3388,0;-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;2.271,.4991,0;
Duplicates	DB03833_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03833_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03833_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03833_p0.sdf