CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189200 (103452)

Formula C₃H₄N₄O₃

MW 144.09

InChIKey SSUXLXVELKBYHT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.06

logP -0.0374

PSA 82.41

MR 38.108

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.85771

PM7_Total_Energy_ev -2048.9903

PM7_Electronic_Energy_ev -8742.89426

PM7_Dipole_Debye 4.84799

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.515

PM7_LUMO_Energy_ev -1.496

PM7_COSMO_Area_square_ang 156.83

PM7_COSMO_Volue_cubic_ang 149.57

PM7_Electron_Affinity_ev 1.496

PM7_Ionization_Energy_ev 10.515

PM7_Energy_Gap_ev 9.019

PM7_Global_Hardness_ev 4.5095

PM7_Global_Softness_ev 0.22175407473112319

PM7_Chemical_Potential_ev -6.0055

PM7_Electronigativity_ev 6.0055

PM7_Back_Donation_Energy_ev -1.127375

PM7_Electrophilicity_ev 3.9988945836567247

OPENEYE_Name 1,3-dinitrosoimidazolidin-2-one

SMILES C1(=O)N(CCN1N=O)N=O

Canonical_SMILES O=NN1CCN(C1=O)N=O

InChI 1/C3H4N4O3/c8-3-6(4-9)1-2-7(3)5-10/h1-2H2

InChI_3D 1S/C3H4N4O3/c8-3-6(4-9)1-2-7(3)5-10/h1-2H2

AuxInfo 1/0/N:2,3,1,4,5,6,7,8,9,10/E:(1,2)(4,5)(6,7)(9,10)/rA:14nCCCNNNNOOOHHHH/rB:;s2;;;s1s2s4;s1s3s5;d1;d4;d5;s2;s2;s3;s3;/rC:1.3131,.9519,0;;-.3065,.9519,0;1.5883,-.8097,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.5829,-.7063,0;-.3676,3.0413,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;

Duplicates ChEBI189200

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189200.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189200.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189200.sdf

Formula	C₃H₄N₄O₃
MW	144.09
InChIKey	SSUXLXVELKBYHT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.06
logP	-0.0374
PSA	82.41
MR	38.108
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.85771
PM7_Total_Energy_ev	-2048.9903
PM7_Electronic_Energy_ev	-8742.89426
PM7_Dipole_Debye	4.84799
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.515
PM7_LUMO_Energy_ev	-1.496
PM7_COSMO_Area_square_ang	156.83
PM7_COSMO_Volue_cubic_ang	149.57
PM7_Electron_Affinity_ev	1.496
PM7_Ionization_Energy_ev	10.515
PM7_Energy_Gap_ev	9.019
PM7_Global_Hardness_ev	4.5095
PM7_Global_Softness_ev	0.22175407473112319
PM7_Chemical_Potential_ev	-6.0055
PM7_Electronigativity_ev	6.0055
PM7_Back_Donation_Energy_ev	-1.127375
PM7_Electrophilicity_ev	3.9988945836567247
OPENEYE_Name	1,3-dinitrosoimidazolidin-2-one
SMILES	C1(=O)N(CCN1N=O)N=O
Canonical_SMILES	O=NN1CCN(C1=O)N=O
InChI	1/C3H4N4O3/c8-3-6(4-9)1-2-7(3)5-10/h1-2H2
InChI_3D	1S/C3H4N4O3/c8-3-6(4-9)1-2-7(3)5-10/h1-2H2
AuxInfo	1/0/N:2,3,1,4,5,6,7,8,9,10/E:(1,2)(4,5)(6,7)(9,10)/rA:14nCCCNNNNOOOHHHH/rB:;s2;;;s1s2s4;s1s3s5;d1;d4;d5;s2;s2;s3;s3;/rC:1.3131,.9519,0;;-.3065,.9519,0;1.5883,-.8097,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.5829,-.7063,0;-.3676,3.0413,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;
Duplicates	ChEBI189200
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189200.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189200.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189200.sdf