CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190629_t0 (104560)

Formula C₁₀H₁₅N₅O₃

MW 253.26

InChIKey LMOYCQUJCWSVCN-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.76

logP 1.2099

PSA 113.81

MR 67.8939

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.57533

PM7_Total_Energy_ev -3244.3213

PM7_Electronic_Energy_ev -21774.58789

PM7_Dipole_Debye 10.6708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.006

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 257.66

PM7_COSMO_Volue_cubic_ang 292.26

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 9.006

PM7_Energy_Gap_ev 8.68

PM7_Global_Hardness_ev 4.34

PM7_Global_Softness_ev 0.2304147465437788

PM7_Chemical_Potential_ev -4.666

PM7_Electronigativity_ev 4.666

PM7_Back_Donation_Energy_ev -1.085

PM7_Electrophilicity_ev 2.5082437788018432

OPENEYE_Name 1-(3-methyl-5-nitro-imidazol-4-yl)piperidine-4-carboxamide

SMILES c1nc(c(n1C)N2CCC(CC2)C(=O)N)[N+](=O)[O-]

Canonical_SMILES NC(=O)C1CCN(CC1)c1n(C)cnc1[N](=O)O

InChI 1/C10H15N5O3/c1-13-6-12-9(15(17)18)10(13)14-4-2-7(3-5-14)8(11)16/h6-7H,2-5H2,1H3,(H2,11,16)/f/h11H2

InChI_3D 1S/C10H16N5O3/c1-13-6-12-9(15(17)18)10(13)14-4-2-7(3-5-14)8(11)16/h6-7H,2-5H2,1H3,(H2,11,16)(H,17,18)

AuxInfo 1/1/N:10,5,6,7,8,1,9,4,2,3,14,11,12,13,15,17,16,18/E:(2,3)(4,5)(17,18)/F:m/E:m/CRV:15.5/rA:33nCCCCCCCCCCNNNNN+O-OOHHHHHHHHHHHHHHH/rB:;d2;;;;s5;s6;s4s5s6;;d1s2;s1s3s10;s3s7s8;s4;s2;s15;d4;d15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s14;s14;/rC:.4999,4.5509,0;-.8108,3.5957,0;0,3.0104,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7617,3.2858,0;-.5017,4.5482,0;.811,3.5959,0;0,2.0104,0;.7807,-2.281,0;-2.4742,3.0521,0;-3.2185,3.72,0;2.1086,-1.169,0;-2.6805,2.0736,0;.7931,4.9559,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.6067,2.8104,0;1.9168,3.7611,0;2.2371,3.1307,0;.2882,-2.3674,0;1.1017,-2.6644,0;

Duplicates ChEBI190629_t0;ChEBI190629_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190629_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190629_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190629_t0.sdf

Formula	C₁₀H₁₅N₅O₃
MW	253.26
InChIKey	LMOYCQUJCWSVCN-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.76
logP	1.2099
PSA	113.81
MR	67.8939
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.57533
PM7_Total_Energy_ev	-3244.3213
PM7_Electronic_Energy_ev	-21774.58789
PM7_Dipole_Debye	10.6708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.006
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	257.66
PM7_COSMO_Volue_cubic_ang	292.26
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	9.006
PM7_Energy_Gap_ev	8.68
PM7_Global_Hardness_ev	4.34
PM7_Global_Softness_ev	0.2304147465437788
PM7_Chemical_Potential_ev	-4.666
PM7_Electronigativity_ev	4.666
PM7_Back_Donation_Energy_ev	-1.085
PM7_Electrophilicity_ev	2.5082437788018432
OPENEYE_Name	1-(3-methyl-5-nitro-imidazol-4-yl)piperidine-4-carboxamide
SMILES	c1nc(c(n1C)N2CCC(CC2)C(=O)N)[N+](=O)[O-]
Canonical_SMILES	NC(=O)C1CCN(CC1)c1n(C)cnc1[N](=O)O
InChI	1/C10H15N5O3/c1-13-6-12-9(15(17)18)10(13)14-4-2-7(3-5-14)8(11)16/h6-7H,2-5H2,1H3,(H2,11,16)/f/h11H2
InChI_3D	1S/C10H16N5O3/c1-13-6-12-9(15(17)18)10(13)14-4-2-7(3-5-14)8(11)16/h6-7H,2-5H2,1H3,(H2,11,16)(H,17,18)
AuxInfo	1/1/N:10,5,6,7,8,1,9,4,2,3,14,11,12,13,15,17,16,18/E:(2,3)(4,5)(17,18)/F:m/E:m/CRV:15.5/rA:33nCCCCCCCCCCNNNNN+O-OOHHHHHHHHHHHHHHH/rB:;d2;;;;s5;s6;s4s5s6;;d1s2;s1s3s10;s3s7s8;s4;s2;s15;d4;d15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s14;s14;/rC:.4999,4.5509,0;-.8108,3.5957,0;0,3.0104,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7617,3.2858,0;-.5017,4.5482,0;.811,3.5959,0;0,2.0104,0;.7807,-2.281,0;-2.4742,3.0521,0;-3.2185,3.72,0;2.1086,-1.169,0;-2.6805,2.0736,0;.7931,4.9559,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.6067,2.8104,0;1.9168,3.7611,0;2.2371,3.1307,0;.2882,-2.3674,0;1.1017,-2.6644,0;
Duplicates	ChEBI190629_t0;ChEBI190629_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190629_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190629_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190629_t0.sdf