CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39180_s0_t0 (12668)

Formula CH₄N₄O₂

MW 104.07

InChIKey IDCPFAYURAQKDZ-VAGMHOQLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.57

logP 0.2667

PSA 111.56

MR 22.5453

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.69954

PM7_Total_Energy_ev -1508.36261

PM7_Electronic_Energy_ev -5586.53298

PM7_Dipole_Debye 0.52903

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.989

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 121.14

PM7_COSMO_Volue_cubic_ang 105.86

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 9.989

PM7_Energy_Gap_ev 8.956

PM7_Global_Hardness_ev 4.478

PM7_Global_Softness_ev 0.2233139794551139

PM7_Chemical_Potential_ev -5.511

PM7_Electronigativity_ev 5.511

PM7_Back_Donation_Energy_ev -1.1195

PM7_Electrophilicity_ev 3.391147945511389

OPENEYE_Name 1-nitroguanidine

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

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

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(2,3)(6,7)/F:m/E:(6,7)/CRV:5.5/rA:11nCNNNN+O-OHHHH/rB:w1;s1;s1;s4;s5;d5;s2;s3;s3;s4;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-.5,2.5981,0;1,1.7321,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;

Duplicates ChEBI39180_s0_t0;ChEBI39180_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39180_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39180_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39180_s0_t0.sdf

Formula	CH₄N₄O₂
MW	104.07
InChIKey	IDCPFAYURAQKDZ-VAGMHOQLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.57
logP	0.2667
PSA	111.56
MR	22.5453
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.69954
PM7_Total_Energy_ev	-1508.36261
PM7_Electronic_Energy_ev	-5586.53298
PM7_Dipole_Debye	0.52903
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.989
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	121.14
PM7_COSMO_Volue_cubic_ang	105.86
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	9.989
PM7_Energy_Gap_ev	8.956
PM7_Global_Hardness_ev	4.478
PM7_Global_Softness_ev	0.2233139794551139
PM7_Chemical_Potential_ev	-5.511
PM7_Electronigativity_ev	5.511
PM7_Back_Donation_Energy_ev	-1.1195
PM7_Electrophilicity_ev	3.391147945511389
OPENEYE_Name	1-nitroguanidine
SMILES	C(=N)(N)N[N+](=O)[O-]
Canonical_SMILES	NC(=N)N[N](=O)O
InChI	1/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)/f/h2,4H,3H2
InChI_3D	1S/CH5N4O2/c2-1(3)4-5(6)7/h(H,6,7)(H4,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(2,3)(6,7)/F:m/E:(6,7)/CRV:5.5/rA:11nCNNNN+O-OHHHH/rB:w1;s1;s1;s4;s5;d5;s2;s3;s3;s4;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-.5,2.5981,0;1,1.7321,0;1.25,.433,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;
Duplicates	ChEBI39180_s0_t0;ChEBI39180_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39180_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39180_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39180_s0_t0.sdf