CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181451_t1 (96994)

Formula C₇H₁₂N₃O₂

MW 170.19

InChIKey NTAFJUSDNOSFFY-HOEZCUFTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.1891

PSA 66.54

MR 47.8537

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.24358

PM7_Total_Energy_ev -2160.88517

PM7_Electronic_Energy_ev -11884.63874

PM7_Dipole_Debye 7.34694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.963

PM7_LUMO_Energy_ev -5.579

PM7_COSMO_Area_square_ang 199.24

PM7_COSMO_Volue_cubic_ang 206.29

PM7_Electron_Affinity_ev 5.579

PM7_Ionization_Energy_ev 14.963

PM7_Energy_Gap_ev 9.384

PM7_Global_Hardness_ev 4.692

PM7_Global_Softness_ev 0.21312872975277067

PM7_Chemical_Potential_ev -10.271

PM7_Electronigativity_ev 10.271

PM7_Back_Donation_Energy_ev -1.173

PM7_Electrophilicity_ev 11.241841538789428

OPENEYE_Name 2-isopropyl-1-methyl-5-nitro-imidazol-3-ium

SMILES c1c(n(c([nH+]1)C(C)C)C)N(=O)=O

Canonical_SMILES CC(c1[nH]cc(n1C)N(=O)=O)C

InChI 1/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3/p+1/fC7H12N3O2/h8H/q+1

InChI_3D 1S/C7H12N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5,8H,1-3H3

AuxInfo 1/1/N:4,5,6,1,7,2,3,8,9,10,11,12/E:(1,2)(11,12)/F:m/E:m/CRV:10.5/rA:24nCCCCCCCN+NNOOHHHHHHHHHHHH/rB:d1;;;;;s3s4s5;s1d3;s2s3s6;s2;d10;d10;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.5723,.3082,0;3.216,1.5674,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.466,2.2386,0;-.2944,-.4041,0;2.0966,.1543,0;3.0481,.4621,0;2.7262,-.1675,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.1107,1.7354,0;1.2948,-.4048,0;

Duplicates ChEBI181451_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181451_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181451_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181451_t1.sdf

Formula	C₇H₁₂N₃O₂
MW	170.19
InChIKey	NTAFJUSDNOSFFY-HOEZCUFTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.1891
PSA	66.54
MR	47.8537
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.24358
PM7_Total_Energy_ev	-2160.88517
PM7_Electronic_Energy_ev	-11884.63874
PM7_Dipole_Debye	7.34694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.963
PM7_LUMO_Energy_ev	-5.579
PM7_COSMO_Area_square_ang	199.24
PM7_COSMO_Volue_cubic_ang	206.29
PM7_Electron_Affinity_ev	5.579
PM7_Ionization_Energy_ev	14.963
PM7_Energy_Gap_ev	9.384
PM7_Global_Hardness_ev	4.692
PM7_Global_Softness_ev	0.21312872975277067
PM7_Chemical_Potential_ev	-10.271
PM7_Electronigativity_ev	10.271
PM7_Back_Donation_Energy_ev	-1.173
PM7_Electrophilicity_ev	11.241841538789428
OPENEYE_Name	2-isopropyl-1-methyl-5-nitro-imidazol-3-ium
SMILES	c1c(n(c([nH+]1)C(C)C)C)N(=O)=O
Canonical_SMILES	CC(c1[nH]cc(n1C)N(=O)=O)C
InChI	1/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3/p+1/fC7H12N3O2/h8H/q+1
InChI_3D	1S/C7H12N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5,8H,1-3H3
AuxInfo	1/1/N:4,5,6,1,7,2,3,8,9,10,11,12/E:(1,2)(11,12)/F:m/E:m/CRV:10.5/rA:24nCCCCCCCN+NNOOHHHHHHHHHHHH/rB:d1;;;;;s3s4s5;s1d3;s2s3s6;s2;d10;d10;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.5723,.3082,0;3.216,1.5674,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.466,2.2386,0;-.2944,-.4041,0;2.0966,.1543,0;3.0481,.4621,0;2.7262,-.1675,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.1107,1.7354,0;1.2948,-.4048,0;
Duplicates	ChEBI181451_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181451_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181451_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181451_t1.sdf