CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23995 (7443)

Formula C₃H₇N₃O₂

MW 117.11

InChIKey FUSGACRLAFQQRL-LGEMBHMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

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 -0.34

logP 0.7687

PSA 75.76

MR 27.4654

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.38523

PM7_Total_Energy_ev -1610.71548

PM7_Electronic_Energy_ev -6690.72105

PM7_Dipole_Debye 1.92084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.261

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 145.36

PM7_COSMO_Volue_cubic_ang 137.82

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 10.261

PM7_Energy_Gap_ev 9.054

PM7_Global_Hardness_ev 4.527

PM7_Global_Softness_ev 0.2208968411751712

PM7_Chemical_Potential_ev -5.734

PM7_Electronigativity_ev 5.734

PM7_Back_Donation_Energy_ev -1.13175

PM7_Electrophilicity_ev 3.6314066710846036

OPENEYE_Name 1-ethyl-1-nitroso-urea

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

Canonical_SMILES CCN(C(=O)N)N=O

InChI 1/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)/f/h4H2

InChI_3D 1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)

AuxInfo 1/1/N:2,3,1,5,4,6,7,8/F:m/rA:15nCCCNNNOOHHHHHHH/rB:;s2;;s1;s1s3s4;d1;d4;s2;s2;s2;s3;s3;s5;s5;/rC:;-2.5,.866,0;-1.5,.866,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-.5,2.5981,0;-2.5,1.366,0;-2.5,.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-.25,-1.299,0;-1,-.866,0;

Duplicates ChEBI23995

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23995.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23995.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23995.sdf

Formula	C₃H₇N₃O₂
MW	117.11
InChIKey	FUSGACRLAFQQRL-LGEMBHMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
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	-0.34
logP	0.7687
PSA	75.76
MR	27.4654
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.38523
PM7_Total_Energy_ev	-1610.71548
PM7_Electronic_Energy_ev	-6690.72105
PM7_Dipole_Debye	1.92084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.261
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	145.36
PM7_COSMO_Volue_cubic_ang	137.82
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	10.261
PM7_Energy_Gap_ev	9.054
PM7_Global_Hardness_ev	4.527
PM7_Global_Softness_ev	0.2208968411751712
PM7_Chemical_Potential_ev	-5.734
PM7_Electronigativity_ev	5.734
PM7_Back_Donation_Energy_ev	-1.13175
PM7_Electrophilicity_ev	3.6314066710846036
OPENEYE_Name	1-ethyl-1-nitroso-urea
SMILES	C(=O)(N)N(CC)N=O
Canonical_SMILES	CCN(C(=O)N)N=O
InChI	1/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)/f/h4H2
InChI_3D	1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)
AuxInfo	1/1/N:2,3,1,5,4,6,7,8/F:m/rA:15nCCCNNNOOHHHHHHH/rB:;s2;;s1;s1s3s4;d1;d4;s2;s2;s2;s3;s3;s5;s5;/rC:;-2.5,.866,0;-1.5,.866,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-.5,2.5981,0;-2.5,1.366,0;-2.5,.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-.25,-1.299,0;-1,-.866,0;
Duplicates	ChEBI23995
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23995.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23995.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23995.sdf