CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179298_p7 (95307)

Formula C₄H₁₀N₃O

MW 116.14

InChIKey CVTIZMOISGMZRJ-VIXHAVGMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.05

logP 0.0539

PSA 49.28

MR 38.4564

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.73394

PM7_Total_Energy_ev -1470.78671

PM7_Electronic_Energy_ev -6922.79678

PM7_Dipole_Debye 11.35648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.296

PM7_LUMO_Energy_ev -4.519

PM7_COSMO_Area_square_ang 147.57

PM7_COSMO_Volue_cubic_ang 143.15

PM7_Electron_Affinity_ev 4.519

PM7_Ionization_Energy_ev 13.296

PM7_Energy_Gap_ev 8.777

PM7_Global_Hardness_ev 4.3885

PM7_Global_Softness_ev 0.2278682921271505

PM7_Chemical_Potential_ev -8.9075

PM7_Electronigativity_ev 8.9075

PM7_Back_Donation_Energy_ev -1.097125

PM7_Electrophilicity_ev 9.039940326991

OPENEYE_Name 1-nitrosopiperazin-4-ium

SMILES C1CN(CC[NH2+]1)N=O

Canonical_SMILES O=NN1CC[NH2+]CC1

InChI 1/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2/p+1/fC4H10N3O/h5H/q+1

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

AuxInfo 1/1/N:1,2,3,4,6,5,7,8/E:(1,2)(3,4)/F:m/E:m/rA:18nCCCCNN+NOHHHHHHHHHH/rB:;s1;s2;;s1s2;s3s4s5;d5;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;/rC:;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8674,-2.5027,0;.8674,.5075,0;.8674,-1.5027,0;1.7334,-3.0027,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates ChEBI179298_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179298_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179298_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179298_p7.sdf

Formula	C₄H₁₀N₃O
MW	116.14
InChIKey	CVTIZMOISGMZRJ-VIXHAVGMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.05
logP	0.0539
PSA	49.28
MR	38.4564
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.73394
PM7_Total_Energy_ev	-1470.78671
PM7_Electronic_Energy_ev	-6922.79678
PM7_Dipole_Debye	11.35648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.296
PM7_LUMO_Energy_ev	-4.519
PM7_COSMO_Area_square_ang	147.57
PM7_COSMO_Volue_cubic_ang	143.15
PM7_Electron_Affinity_ev	4.519
PM7_Ionization_Energy_ev	13.296
PM7_Energy_Gap_ev	8.777
PM7_Global_Hardness_ev	4.3885
PM7_Global_Softness_ev	0.2278682921271505
PM7_Chemical_Potential_ev	-8.9075
PM7_Electronigativity_ev	8.9075
PM7_Back_Donation_Energy_ev	-1.097125
PM7_Electrophilicity_ev	9.039940326991
OPENEYE_Name	1-nitrosopiperazin-4-ium
SMILES	C1CN(CC[NH2+]1)N=O
Canonical_SMILES	O=NN1CC[NH2+]CC1
InChI	1/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2/p+1/fC4H10N3O/h5H/q+1
InChI_3D	1S/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2/p+1
AuxInfo	1/1/N:1,2,3,4,6,5,7,8/E:(1,2)(3,4)/F:m/E:m/rA:18nCCCCNN+NOHHHHHHHHHH/rB:;s1;s2;;s1s2;s3s4s5;d5;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;/rC:;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8674,-2.5027,0;.8674,.5075,0;.8674,-1.5027,0;1.7334,-3.0027,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	ChEBI179298_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179298_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179298_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179298_p7.sdf