CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50102 (14313)

Formula C₂H₅N₃O₂

MW 103.08

InChIKey ZRKWMRDKSOPRRS-ZZOWFUDINA-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 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 0.3786

PSA 75.76

MR 22.6584

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.08618

PM7_Total_Energy_ev -1460.70585

PM7_Electronic_Energy_ev -5421.46206

PM7_Dipole_Debye 1.98172

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.278

PM7_LUMO_Energy_ev -1.255

PM7_COSMO_Area_square_ang 128.32

PM7_COSMO_Volue_cubic_ang 115.69

PM7_Electron_Affinity_ev 1.255

PM7_Ionization_Energy_ev 10.278

PM7_Energy_Gap_ev 9.023

PM7_Global_Hardness_ev 4.5115

PM7_Global_Softness_ev 0.2216557685913776

PM7_Chemical_Potential_ev -5.7665

PM7_Electronigativity_ev 5.7665

PM7_Back_Donation_Energy_ev -1.127875

PM7_Electrophilicity_ev 3.685306688462817

OPENEYE_Name 1-methyl-1-nitroso-urea

SMILES C(=O)(N)N(C)N=O

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

InChI 1/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)/f/h3H2

InChI_3D 1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)

AuxInfo 1/1/N:2,1,4,3,5,6,7/F:m/rA:12nCCNNNOOHHHHH/rB:;;s1;s1s2s3;d1;d3;s2;s2;s2;s4;s4;/rC:;-1.5,.866,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-.5,2.5981,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;-.25,-1.299,0;-1,-.866,0;

Duplicates ChEBI50102

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50102.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50102.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50102.sdf

Formula	C₂H₅N₃O₂
MW	103.08
InChIKey	ZRKWMRDKSOPRRS-ZZOWFUDINA-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	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	0.3786
PSA	75.76
MR	22.6584
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.08618
PM7_Total_Energy_ev	-1460.70585
PM7_Electronic_Energy_ev	-5421.46206
PM7_Dipole_Debye	1.98172
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.278
PM7_LUMO_Energy_ev	-1.255
PM7_COSMO_Area_square_ang	128.32
PM7_COSMO_Volue_cubic_ang	115.69
PM7_Electron_Affinity_ev	1.255
PM7_Ionization_Energy_ev	10.278
PM7_Energy_Gap_ev	9.023
PM7_Global_Hardness_ev	4.5115
PM7_Global_Softness_ev	0.2216557685913776
PM7_Chemical_Potential_ev	-5.7665
PM7_Electronigativity_ev	5.7665
PM7_Back_Donation_Energy_ev	-1.127875
PM7_Electrophilicity_ev	3.685306688462817
OPENEYE_Name	1-methyl-1-nitroso-urea
SMILES	C(=O)(N)N(C)N=O
Canonical_SMILES	O=NN(C(=O)N)C
InChI	1/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)/f/h3H2
InChI_3D	1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)
AuxInfo	1/1/N:2,1,4,3,5,6,7/F:m/rA:12nCCNNNOOHHHHH/rB:;;s1;s1s2s3;d1;d3;s2;s2;s2;s4;s4;/rC:;-1.5,.866,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-.5,2.5981,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;-.25,-1.299,0;-1,-.866,0;
Duplicates	ChEBI50102
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50102.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50102.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50102.sdf