CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39181_t0 (12669)

Formula CH₄N₄O₂

MW 104.07

InChIKey IDCPFAYURAQKDZ-UBUOBULFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.98

logP 0.2667

PSA 114.06

MR 22.5453

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.60567

PM7_Total_Energy_ev -1508.85874

PM7_Electronic_Energy_ev -5551.11007

PM7_Dipole_Debye 7.79964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.572

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 122.16

PM7_COSMO_Volue_cubic_ang 106.41

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 10.572

PM7_Energy_Gap_ev 10.172

PM7_Global_Hardness_ev 5.086

PM7_Global_Softness_ev 0.19661816751867872

PM7_Chemical_Potential_ev -5.486

PM7_Electronigativity_ev 5.486

PM7_Back_Donation_Energy_ev -1.2715

PM7_Electrophilicity_ev 2.9587294534014945

OPENEYE_Name 2-nitroguanidine

SMILES C(=N[N+](=O)[O-])(N)N

Canonical_SMILES NC(=N[N](=O)O)N

InChI 1/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)/f/h2-3H2

InChI_3D 1S/CH5N4O2/c2-1(3)4-5(6)7/h(H,6,7)(H4,2,3,4)

AuxInfo 1/1/N:1,3,4,2,5,6,7/E:(2,3)(6,7)/F:m/E:m/CRV:5.5/rA:11nCNNNN+O-OHHHH/rB:d1;s1;s1;s2;s5;d5;s3;s3;s4;s4;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;1.5,.866,0;2.5,.866,0;1,1.7321,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;

Duplicates ChEBI39181_t0;ChEBI39181_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39181_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39181_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39181_t0.sdf

Formula	CH₄N₄O₂
MW	104.07
InChIKey	IDCPFAYURAQKDZ-UBUOBULFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.98
logP	0.2667
PSA	114.06
MR	22.5453
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.60567
PM7_Total_Energy_ev	-1508.85874
PM7_Electronic_Energy_ev	-5551.11007
PM7_Dipole_Debye	7.79964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.572
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	122.16
PM7_COSMO_Volue_cubic_ang	106.41
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	10.572
PM7_Energy_Gap_ev	10.172
PM7_Global_Hardness_ev	5.086
PM7_Global_Softness_ev	0.19661816751867872
PM7_Chemical_Potential_ev	-5.486
PM7_Electronigativity_ev	5.486
PM7_Back_Donation_Energy_ev	-1.2715
PM7_Electrophilicity_ev	2.9587294534014945
OPENEYE_Name	2-nitroguanidine
SMILES	C(=N[N+](=O)[O-])(N)N
Canonical_SMILES	NC(=N[N](=O)O)N
InChI	1/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)/f/h2-3H2
InChI_3D	1S/CH5N4O2/c2-1(3)4-5(6)7/h(H,6,7)(H4,2,3,4)
AuxInfo	1/1/N:1,3,4,2,5,6,7/E:(2,3)(6,7)/F:m/E:m/CRV:5.5/rA:11nCNNNN+O-OHHHH/rB:d1;s1;s1;s2;s5;d5;s3;s3;s4;s4;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;1.5,.866,0;2.5,.866,0;1,1.7321,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;
Duplicates	ChEBI39181_t0;ChEBI39181_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39181_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39181_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39181_t0.sdf