CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33137_p7 (10505)

Formula C₃H₉N₂

MW 73.12

InChIKey WRYCSMQKUKOKBP-QZYNQEMZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 14

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.54

logP 0.0085

PSA 28.64

MR 28.8171

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.07814

PM7_Total_Energy_ev -854.98893

PM7_Electronic_Energy_ev -3577.81921

PM7_Dipole_Debye 4.4292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.458

PM7_LUMO_Energy_ev -4.263

PM7_COSMO_Area_square_ang 113.45

PM7_COSMO_Volue_cubic_ang 100.58

PM7_Electron_Affinity_ev 4.263

PM7_Ionization_Energy_ev 14.458

PM7_Energy_Gap_ev 10.195

PM7_Global_Hardness_ev 5.0975

PM7_Global_Softness_ev 0.196174595389897

PM7_Chemical_Potential_ev -9.3605

PM7_Electronigativity_ev 9.3605

PM7_Back_Donation_Energy_ev -1.274375

PM7_Electrophilicity_ev 8.59430703776361

OPENEYE_Name imidazolidin-1-ium

SMILES C1C[NH2+]CN1

Canonical_SMILES C1NCC[NH2+]1

InChI 1/C3H8N2/c1-2-5-3-4-1/h4-5H,1-3H2/p+1/fC3H9N2/h4H/q+1

InChI_3D 1S/C3H8N2/c1-2-5-3-4-1/h4-5H,1-3H2/p+1

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2)(4,5)/F:2,1,3,5,4/rA:14nCCCNN+HHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;1.2948,-.4048,0;.1653,1.9134,0;.8349,1.9145,0;

Duplicates ChEBI33137_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33137_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33137_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33137_p7.sdf

Formula	C₃H₉N₂
MW	73.12
InChIKey	WRYCSMQKUKOKBP-QZYNQEMZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	14
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.54
logP	0.0085
PSA	28.64
MR	28.8171
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.07814
PM7_Total_Energy_ev	-854.98893
PM7_Electronic_Energy_ev	-3577.81921
PM7_Dipole_Debye	4.4292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.458
PM7_LUMO_Energy_ev	-4.263
PM7_COSMO_Area_square_ang	113.45
PM7_COSMO_Volue_cubic_ang	100.58
PM7_Electron_Affinity_ev	4.263
PM7_Ionization_Energy_ev	14.458
PM7_Energy_Gap_ev	10.195
PM7_Global_Hardness_ev	5.0975
PM7_Global_Softness_ev	0.196174595389897
PM7_Chemical_Potential_ev	-9.3605
PM7_Electronigativity_ev	9.3605
PM7_Back_Donation_Energy_ev	-1.274375
PM7_Electrophilicity_ev	8.59430703776361
OPENEYE_Name	imidazolidin-1-ium
SMILES	C1C[NH2+]CN1
Canonical_SMILES	C1NCC[NH2+]1
InChI	1/C3H8N2/c1-2-5-3-4-1/h4-5H,1-3H2/p+1/fC3H9N2/h4H/q+1
InChI_3D	1S/C3H8N2/c1-2-5-3-4-1/h4-5H,1-3H2/p+1
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2)(4,5)/F:2,1,3,5,4/rA:14nCCCNN+HHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;1.2948,-.4048,0;.1653,1.9134,0;.8349,1.9145,0;
Duplicates	ChEBI33137_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33137_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33137_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33137_p7.sdf