CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33137_p0 (10504)

Formula C₃H₈N₂

MW 72.11

InChIKey WRYCSMQKUKOKBP-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 -0.54

logP -0.2057

PSA 24.06

MR 27.8544

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.85507

PM7_Total_Energy_ev -848.30797

PM7_Electronic_Energy_ev -3403.32738

PM7_Dipole_Debye 1.95774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev 2.712

PM7_COSMO_Area_square_ang 110.84

PM7_COSMO_Volue_cubic_ang 98.05

PM7_Electron_Affinity_ev -2.712

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 12.141

PM7_Global_Hardness_ev 6.0705

PM7_Global_Softness_ev 0.16473107651758503

PM7_Chemical_Potential_ev -3.3585

PM7_Electronigativity_ev 3.3585

PM7_Back_Donation_Energy_ev -1.517625

PM7_Electrophilicity_ev 0.9290439214232765

OPENEYE_Name imidazolidine

SMILES C1CNCN1

Canonical_SMILES C1NCCN1

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

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

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(4,5)/rA:13nCCCNNHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;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;.4999,2.0426,0;

Duplicates ChEBI33137_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33137_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33137_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33137_p0.sdf

Formula	C₃H₈N₂
MW	72.11
InChIKey	WRYCSMQKUKOKBP-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	-0.54
logP	-0.2057
PSA	24.06
MR	27.8544
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.85507
PM7_Total_Energy_ev	-848.30797
PM7_Electronic_Energy_ev	-3403.32738
PM7_Dipole_Debye	1.95774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	2.712
PM7_COSMO_Area_square_ang	110.84
PM7_COSMO_Volue_cubic_ang	98.05
PM7_Electron_Affinity_ev	-2.712
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	12.141
PM7_Global_Hardness_ev	6.0705
PM7_Global_Softness_ev	0.16473107651758503
PM7_Chemical_Potential_ev	-3.3585
PM7_Electronigativity_ev	3.3585
PM7_Back_Donation_Energy_ev	-1.517625
PM7_Electrophilicity_ev	0.9290439214232765
OPENEYE_Name	imidazolidine
SMILES	C1CNCN1
Canonical_SMILES	C1NCCN1
InChI	1/C3H8N2/c1-2-5-3-4-1/h4-5H,1-3H2
InChI_3D	1S/C3H8N2/c1-2-5-3-4-1/h4-5H,1-3H2
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(4,5)/rA:13nCCCNNHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;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;.4999,2.0426,0;
Duplicates	ChEBI33137_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33137_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33137_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33137_p0.sdf