CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03833_p7 (4125)

Formula C₁₁H₁₈N₃O₂

MW 224.28

InChIKey YUKGJYBQODPVBL-BHRGVLGTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 1.64

logP 1.8448

PSA 72.6

MR 63.7489

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.27136

PM7_Total_Energy_ev -2735.59826

PM7_Electronic_Energy_ev -17958.87355

PM7_Dipole_Debye 12.76389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.936

PM7_LUMO_Energy_ev -4.983

PM7_COSMO_Area_square_ang 260.38

PM7_COSMO_Volue_cubic_ang 278.99

PM7_Electron_Affinity_ev 4.983

PM7_Ionization_Energy_ev 13.936

PM7_Energy_Gap_ev 8.953

PM7_Global_Hardness_ev 4.4765

PM7_Global_Softness_ev 0.22338880822070814

PM7_Chemical_Potential_ev -9.4595

PM7_Electronigativity_ev 9.4595

PM7_Back_Donation_Energy_ev -1.119125

PM7_Electrophilicity_ev 9.99465433374288

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

SMILES c1(nnc(o1)C(C)(C)C)C(=O)C2CCC[NH2+]2

Canonical_SMILES O=C(c1nnc(o1)C(C)(C)C)[C@@H]1CCC[NH2+]1

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/p+1/fC11H18N3O2/h12H/q+1

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/p+1/t7-/m0/s1

AuxInfo 1/1/N:8,9,10,4,5,6,7,3,1,2,11,14,12,13,15,16/E:(1,2,3)/F:m/E:m/rA:34cCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/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;s14;/rC:;-1.6198,0,0;.9515,.3077,0;2.2731,3.3297,0;1.3205,3.0205,0;2.8584,2.519,0;1.3177,2.0189,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-3.5222,.6173,0;-2.571,.3086,0;-.3118,-.9518,0;-1.3133,-.9518,0;2.2729,1.7078,0;1.6937,-.3625,0;-.8125,.5908,0;2.0703,3.7867,0;2.7066,3.5788,0;.8231,2.9692,0;1.2171,3.5097,0;3.2303,2.8532,0;3.2304,2.1848,0;.8206,2.0722,0;-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;2.7064,1.4586,0;2.0698,1.2509,0;

Duplicates DB03833_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03833_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03833_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03833_p7.sdf

Formula	C₁₁H₁₈N₃O₂
MW	224.28
InChIKey	YUKGJYBQODPVBL-BHRGVLGTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	1.64
logP	1.8448
PSA	72.6
MR	63.7489
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.27136
PM7_Total_Energy_ev	-2735.59826
PM7_Electronic_Energy_ev	-17958.87355
PM7_Dipole_Debye	12.76389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.936
PM7_LUMO_Energy_ev	-4.983
PM7_COSMO_Area_square_ang	260.38
PM7_COSMO_Volue_cubic_ang	278.99
PM7_Electron_Affinity_ev	4.983
PM7_Ionization_Energy_ev	13.936
PM7_Energy_Gap_ev	8.953
PM7_Global_Hardness_ev	4.4765
PM7_Global_Softness_ev	0.22338880822070814
PM7_Chemical_Potential_ev	-9.4595
PM7_Electronigativity_ev	9.4595
PM7_Back_Donation_Energy_ev	-1.119125
PM7_Electrophilicity_ev	9.99465433374288
OPENEYE_Name	(5-~{tert}-butyl-1,3,4-oxadiazol-2-yl)-[(2~{S})-pyrrolidin-1-ium-2-yl]methanone
SMILES	c1(nnc(o1)C(C)(C)C)C(=O)C2CCC[NH2+]2
Canonical_SMILES	O=C(c1nnc(o1)C(C)(C)C)[C@@H]1CCC[NH2+]1
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/p+1/fC11H18N3O2/h12H/q+1
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/p+1/t7-/m0/s1
AuxInfo	1/1/N:8,9,10,4,5,6,7,3,1,2,11,14,12,13,15,16/E:(1,2,3)/F:m/E:m/rA:34cCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/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;s14;/rC:;-1.6198,0,0;.9515,.3077,0;2.2731,3.3297,0;1.3205,3.0205,0;2.8584,2.519,0;1.3177,2.0189,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-3.5222,.6173,0;-2.571,.3086,0;-.3118,-.9518,0;-1.3133,-.9518,0;2.2729,1.7078,0;1.6937,-.3625,0;-.8125,.5908,0;2.0703,3.7867,0;2.7066,3.5788,0;.8231,2.9692,0;1.2171,3.5097,0;3.2303,2.8532,0;3.2304,2.1848,0;.8206,2.0722,0;-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;2.7064,1.4586,0;2.0698,1.2509,0;
Duplicates	DB03833_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03833_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03833_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03833_p7.sdf