CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21759_s0_t0 (7349)

Formula C₂H₅N₅O₃

MW 147.09

InChIKey VZUNGTLZRAYYDE-ICLDPWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.06

logP 0.2209

PSA 118.21

MR 32.2789

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.66839

PM7_Total_Energy_ev -2124.10152

PM7_Electronic_Energy_ev -9232.0616

PM7_Dipole_Debye 5.3605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.655

PM7_LUMO_Energy_ev -1.375

PM7_COSMO_Area_square_ang 161.2

PM7_COSMO_Volue_cubic_ang 151.55

PM7_Electron_Affinity_ev 1.375

PM7_Ionization_Energy_ev 10.655

PM7_Energy_Gap_ev 9.28

PM7_Global_Hardness_ev 4.64

PM7_Global_Softness_ev 0.21551724137931033

PM7_Chemical_Potential_ev -6.015

PM7_Electronigativity_ev 6.015

PM7_Back_Donation_Energy_ev -1.16

PM7_Electrophilicity_ev 3.8987311422413793

OPENEYE_Name 1-methyl-3-nitro-1-nitroso-guanidine

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

Canonical_SMILES O=NN(C(=N)N[N](=O)O)C

InChI 1/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)/f/h3-4H

InChI_3D 1S/C2H6N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)(H,9,10)

AuxInfo 1/1/N:2,1,3,5,4,6,7,9,8,10/E:(9,10)/F:m/E:m/CRV:7.5/rA:15nCCNNNNN+O-OOHHHHH/rB:;w1;;s1;s1s2s4;s5;s7;d4;d7;s2;s2;s2;s3;s5;/rC:;-1.5,.866,0;1,0,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;1,-1.7321,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;1.25,.433,0;-1,-.866,0;

Duplicates ChEBI21759_s0_t0;ChEBI21759_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21759_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21759_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21759_s0_t0.sdf

Formula	C₂H₅N₅O₃
MW	147.09
InChIKey	VZUNGTLZRAYYDE-ICLDPWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.06
logP	0.2209
PSA	118.21
MR	32.2789
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.66839
PM7_Total_Energy_ev	-2124.10152
PM7_Electronic_Energy_ev	-9232.0616
PM7_Dipole_Debye	5.3605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.655
PM7_LUMO_Energy_ev	-1.375
PM7_COSMO_Area_square_ang	161.2
PM7_COSMO_Volue_cubic_ang	151.55
PM7_Electron_Affinity_ev	1.375
PM7_Ionization_Energy_ev	10.655
PM7_Energy_Gap_ev	9.28
PM7_Global_Hardness_ev	4.64
PM7_Global_Softness_ev	0.21551724137931033
PM7_Chemical_Potential_ev	-6.015
PM7_Electronigativity_ev	6.015
PM7_Back_Donation_Energy_ev	-1.16
PM7_Electrophilicity_ev	3.8987311422413793
OPENEYE_Name	1-methyl-3-nitro-1-nitroso-guanidine
SMILES	C(=N)(N[N+](=O)[O-])N(C)N=O
Canonical_SMILES	O=NN(C(=N)N[N](=O)O)C
InChI	1/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)/f/h3-4H
InChI_3D	1S/C2H6N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)(H,9,10)
AuxInfo	1/1/N:2,1,3,5,4,6,7,9,8,10/E:(9,10)/F:m/E:m/CRV:7.5/rA:15nCCNNNNN+O-OOHHHHH/rB:;w1;;s1;s1s2s4;s5;s7;d4;d7;s2;s2;s2;s3;s5;/rC:;-1.5,.866,0;1,0,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;1,-1.7321,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;1.25,.433,0;-1,-.866,0;
Duplicates	ChEBI21759_s0_t0;ChEBI21759_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21759_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21759_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21759_s0_t0.sdf