CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179298_p0 (95306)

Formula C₄H₉N₃O

MW 115.13

InChIKey CVTIZMOISGMZRJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.05

logP -0.1603

PSA 44.7

MR 37.4937

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.1581

PM7_Total_Energy_ev -1464.16566

PM7_Electronic_Energy_ev -6681.44257

PM7_Dipole_Debye 3.45195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.301

PM7_LUMO_Energy_ev -0.29

PM7_COSMO_Area_square_ang 145.06

PM7_COSMO_Volue_cubic_ang 139.23

PM7_Electron_Affinity_ev 0.29

PM7_Ionization_Energy_ev 9.301

PM7_Energy_Gap_ev 9.011

PM7_Global_Hardness_ev 4.5055

PM7_Global_Softness_ev 0.2219509488403063

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -1.126375

PM7_Electrophilicity_ev 2.552083037398735

OPENEYE_Name 1-nitrosopiperazine

SMILES C1CN(CCN1)N=O

Canonical_SMILES O=NN1CCNCC1

InChI 1/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2

InChI_3D 1S/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2

AuxInfo 1/0/N:1,2,3,4,6,5,7,8/E:(1,2)(3,4)/rA:17nCCCCNNNOHHHHHHHHH/rB:;s1;s2;;s1s2;s3s4s5;d5;s1;s1;s2;s2;s3;s3;s4;s4;s6;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.8674,-.9976,0;

Duplicates ChEBI179298_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179298_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179298_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179298_p0.sdf

Formula	C₄H₉N₃O
MW	115.13
InChIKey	CVTIZMOISGMZRJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.05
logP	-0.1603
PSA	44.7
MR	37.4937
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.1581
PM7_Total_Energy_ev	-1464.16566
PM7_Electronic_Energy_ev	-6681.44257
PM7_Dipole_Debye	3.45195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.301
PM7_LUMO_Energy_ev	-0.29
PM7_COSMO_Area_square_ang	145.06
PM7_COSMO_Volue_cubic_ang	139.23
PM7_Electron_Affinity_ev	0.29
PM7_Ionization_Energy_ev	9.301
PM7_Energy_Gap_ev	9.011
PM7_Global_Hardness_ev	4.5055
PM7_Global_Softness_ev	0.2219509488403063
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-1.126375
PM7_Electrophilicity_ev	2.552083037398735
OPENEYE_Name	1-nitrosopiperazine
SMILES	C1CN(CCN1)N=O
Canonical_SMILES	O=NN1CCNCC1
InChI	1/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2
InChI_3D	1S/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2
AuxInfo	1/0/N:1,2,3,4,6,5,7,8/E:(1,2)(3,4)/rA:17nCCCCNNNOHHHHHHHHH/rB:;s1;s2;;s1s2;s3s4s5;d5;s1;s1;s2;s2;s3;s3;s4;s4;s6;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.8674,-.9976,0;
Duplicates	ChEBI179298_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179298_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179298_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179298_p0.sdf