CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07391_p7 (6830)

Formula C₉H₁₆N₃O₂

MW 198.24

InChIKey PVDZDTVFUVTTDU-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 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 0.1802

PSA 83.63

MR 52.5346

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.35464

PM7_Total_Energy_ev -2462.7795

PM7_Electronic_Energy_ev -15078.22887

PM7_Dipole_Debye 16.29814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.085

PM7_LUMO_Energy_ev -5.07

PM7_COSMO_Area_square_ang 236.48

PM7_COSMO_Volue_cubic_ang 254.55

PM7_Electron_Affinity_ev 5.07

PM7_Ionization_Energy_ev 14.085

PM7_Energy_Gap_ev 9.015

PM7_Global_Hardness_ev 4.5075

PM7_Global_Softness_ev 0.2218524681087077

PM7_Chemical_Potential_ev -9.5775

PM7_Electronigativity_ev 9.5775

PM7_Back_Donation_Energy_ev -1.126875

PM7_Electrophilicity_ev 10.17509775374376

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

SMILES c1(nnc(o1)C(C)(C)C)C(=O)C(C)[NH3+]

Canonical_SMILES O=C(c1nnc(o1)C(C)(C)C)[C@@H]([NH3+])C

InChI 1/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/p+1/fC9H16N3O2/h10H/q+1

InChI_3D 1S/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/p+1/t5-/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,3,1,2,9,12,10,11,13,14/E:(2,3,4)/F:m/E:m/rA:30cCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHH/rB:;s1;;;;;s3s4;s2s5s6s7;d1;d2s10;s8;d3;s1s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s12;s12;s12;/rC:;-1.6198,0,0;1.6651,.5384,0;3.0775,.6105,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-3.5222,.6173,0;2.4073,-.1317,0;-2.571,.3086,0;-.3118,-.9518,0;-1.3133,-.9518,0;1.7371,-.8739,0;1.8744,1.5163,0;-.8125,.5908,0;2.7064,.9456,0;3.4486,.2754,0;3.4126,.9816,0;-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;2.7784,-.4668,0;2.1082,-1.209,0;1.366,-.5388,0;1.4021,-1.245,0;

Duplicates DB07391_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07391_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07391_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07391_p7.sdf

Formula	C₉H₁₆N₃O₂
MW	198.24
InChIKey	PVDZDTVFUVTTDU-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	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	0.1802
PSA	83.63
MR	52.5346
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.35464
PM7_Total_Energy_ev	-2462.7795
PM7_Electronic_Energy_ev	-15078.22887
PM7_Dipole_Debye	16.29814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.085
PM7_LUMO_Energy_ev	-5.07
PM7_COSMO_Area_square_ang	236.48
PM7_COSMO_Volue_cubic_ang	254.55
PM7_Electron_Affinity_ev	5.07
PM7_Ionization_Energy_ev	14.085
PM7_Energy_Gap_ev	9.015
PM7_Global_Hardness_ev	4.5075
PM7_Global_Softness_ev	0.2218524681087077
PM7_Chemical_Potential_ev	-9.5775
PM7_Electronigativity_ev	9.5775
PM7_Back_Donation_Energy_ev	-1.126875
PM7_Electrophilicity_ev	10.17509775374376
OPENEYE_Name	[(1~{S})-2-(5-~{tert}-butyl-1,3,4-oxadiazol-2-yl)-1-methyl-2-oxo-ethyl]ammonium
SMILES	c1(nnc(o1)C(C)(C)C)C(=O)C(C)[NH3+]
Canonical_SMILES	O=C(c1nnc(o1)C(C)(C)C)[C@@H]([NH3+])C
InChI	1/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/p+1/fC9H16N3O2/h10H/q+1
InChI_3D	1S/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/p+1/t5-/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,3,1,2,9,12,10,11,13,14/E:(2,3,4)/F:m/E:m/rA:30cCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHH/rB:;s1;;;;;s3s4;s2s5s6s7;d1;d2s10;s8;d3;s1s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s12;s12;s12;/rC:;-1.6198,0,0;1.6651,.5384,0;3.0775,.6105,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-3.5222,.6173,0;2.4073,-.1317,0;-2.571,.3086,0;-.3118,-.9518,0;-1.3133,-.9518,0;1.7371,-.8739,0;1.8744,1.5163,0;-.8125,.5908,0;2.7064,.9456,0;3.4486,.2754,0;3.4126,.9816,0;-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;2.7784,-.4668,0;2.1082,-1.209,0;1.366,-.5388,0;1.4021,-1.245,0;
Duplicates	DB07391_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07391_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07391_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07391_p7.sdf