CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33138 (10506)

Formula C₃H₈N₂

MW 72.11

InChIKey USPWKWBDZOARPV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 0.1419

PSA 24.06

MR 27.8544

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.93884

PM7_Total_Energy_ev -847.99871

PM7_Electronic_Energy_ev -3379.56082

PM7_Dipole_Debye 1.02946

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.261

PM7_LUMO_Energy_ev 2.603

PM7_COSMO_Area_square_ang 111.2

PM7_COSMO_Volue_cubic_ang 97.57

PM7_Electron_Affinity_ev -2.603

PM7_Ionization_Energy_ev 8.261

PM7_Energy_Gap_ev 10.864

PM7_Global_Hardness_ev 5.432

PM7_Global_Softness_ev 0.18409425625920472

PM7_Chemical_Potential_ev -2.829

PM7_Electronigativity_ev 2.829

PM7_Back_Donation_Energy_ev -1.358

PM7_Electrophilicity_ev 0.7366753497790869

OPENEYE_Name pyrazolidine

SMILES C1CNNC1

Canonical_SMILES C1CNNC1

InChI 1/C3H8N2/c1-2-4-5-3-1/h4-5H,1-3H2

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

AuxInfo 1/0/N:1,2,3,4,5/E:(2,3)(4,5)/rA:13nCCCNNHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.789,1.1056,0;.5,2.0426,0;

Duplicates ChEBI33138

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33138.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33138.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33138.sdf

Formula	C₃H₈N₂
MW	72.11
InChIKey	USPWKWBDZOARPV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	0.1419
PSA	24.06
MR	27.8544
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.93884
PM7_Total_Energy_ev	-847.99871
PM7_Electronic_Energy_ev	-3379.56082
PM7_Dipole_Debye	1.02946
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.261
PM7_LUMO_Energy_ev	2.603
PM7_COSMO_Area_square_ang	111.2
PM7_COSMO_Volue_cubic_ang	97.57
PM7_Electron_Affinity_ev	-2.603
PM7_Ionization_Energy_ev	8.261
PM7_Energy_Gap_ev	10.864
PM7_Global_Hardness_ev	5.432
PM7_Global_Softness_ev	0.18409425625920472
PM7_Chemical_Potential_ev	-2.829
PM7_Electronigativity_ev	2.829
PM7_Back_Donation_Energy_ev	-1.358
PM7_Electrophilicity_ev	0.7366753497790869
OPENEYE_Name	pyrazolidine
SMILES	C1CNNC1
Canonical_SMILES	C1CNNC1
InChI	1/C3H8N2/c1-2-4-5-3-1/h4-5H,1-3H2
InChI_3D	1S/C3H8N2/c1-2-4-5-3-1/h4-5H,1-3H2
AuxInfo	1/0/N:1,2,3,4,5/E:(2,3)(4,5)/rA:13nCCCNNHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.789,1.1056,0;.5,2.0426,0;
Duplicates	ChEBI33138
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33138.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33138.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33138.sdf