CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181451_t0 (96993)

Formula C₇H₁₁N₃O₂

MW 169.18

InChIKey NTAFJUSDNOSFFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 1.8663

PSA 67.48

MR 45.3105

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.62475

PM7_Total_Energy_ev -2154.22537

PM7_Electronic_Energy_ev -11614.84803

PM7_Dipole_Debye 5.47457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.137

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 196.91

PM7_COSMO_Volue_cubic_ang 204.16

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 10.137

PM7_Energy_Gap_ev 9.146

PM7_Global_Hardness_ev 4.573

PM7_Global_Softness_ev 0.21867483052700634

PM7_Chemical_Potential_ev -5.564

PM7_Electronigativity_ev 5.564

PM7_Back_Donation_Energy_ev -1.14325

PM7_Electrophilicity_ev 3.3848781981193965

OPENEYE_Name 2-isopropyl-1-methyl-5-nitro-imidazole

SMILES c1c(n(c(n1)C(C)C)C)[N+](=O)[O-]

Canonical_SMILES CC(c1ncc(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

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

AuxInfo 1/0/N:4,5,6,1,7,2,3,8,9,10,11,12/E:(1,2)(11,12)/CRV:10.5/rA:23nCCCCCCCNNN+O-OHHHHHHHHHHH/rB:d1;;;;;s3s4s5;s1d3;s2s3s6;s2;s10;d10;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;/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;

Duplicates ChEBI181451_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181451_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181451_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181451_t0.sdf

Formula	C₇H₁₁N₃O₂
MW	169.18
InChIKey	NTAFJUSDNOSFFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	1.8663
PSA	67.48
MR	45.3105
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.62475
PM7_Total_Energy_ev	-2154.22537
PM7_Electronic_Energy_ev	-11614.84803
PM7_Dipole_Debye	5.47457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.137
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	196.91
PM7_COSMO_Volue_cubic_ang	204.16
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	10.137
PM7_Energy_Gap_ev	9.146
PM7_Global_Hardness_ev	4.573
PM7_Global_Softness_ev	0.21867483052700634
PM7_Chemical_Potential_ev	-5.564
PM7_Electronigativity_ev	5.564
PM7_Back_Donation_Energy_ev	-1.14325
PM7_Electrophilicity_ev	3.3848781981193965
OPENEYE_Name	2-isopropyl-1-methyl-5-nitro-imidazole
SMILES	c1c(n(c(n1)C(C)C)C)[N+](=O)[O-]
Canonical_SMILES	CC(c1ncc(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
InChI_3D	1S/C7H12N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3,(H,11,12)
AuxInfo	1/0/N:4,5,6,1,7,2,3,8,9,10,11,12/E:(1,2)(11,12)/CRV:10.5/rA:23nCCCCCCCNNN+O-OHHHHHHHHHHH/rB:d1;;;;;s3s4s5;s1d3;s2s3s6;s2;s10;d10;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;/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;
Duplicates	ChEBI181451_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181451_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181451_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181451_t0.sdf