CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30968_p0 (9014)

Formula C₃H₇N

MW 57.1

InChIKey HONIICLYMWZJFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 4

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 0.3085

PSA 12.03

MR 21.1377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.62386

PM7_Total_Energy_ev -648.02719

PM7_Electronic_Energy_ev -2342.11538

PM7_Dipole_Debye 2.20105

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.204

PM7_LUMO_Energy_ev 2.777

PM7_COSMO_Area_square_ang 99.57

PM7_COSMO_Volue_cubic_ang 84.15

PM7_Electron_Affinity_ev -2.777

PM7_Ionization_Energy_ev 9.204

PM7_Energy_Gap_ev 11.981

PM7_Global_Hardness_ev 5.9905

PM7_Global_Softness_ev 0.16693097404223353

PM7_Chemical_Potential_ev -3.2135

PM7_Electronigativity_ev 3.2135

PM7_Back_Donation_Energy_ev -1.497625

PM7_Electrophilicity_ev 0.8619132167598698

OPENEYE_Name azetidine

SMILES C1CNC1

Canonical_SMILES C1CCN1

InChI 1/C3H7N/c1-2-4-3-1/h4H,1-3H2

InChI_3D 1S/C3H7N/c1-2-4-3-1/h4H,1-3H2

AuxInfo 1/0/N:1,2,3,4/E:(2,3)/rA:11nCCCNHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s3;s3;s4;/rC:;.0051,.9999,0;.9999,-.0051,0;1.005,.9948,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;1.3604,1.3465,0;

Duplicates ChEBI30968_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30968_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30968_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30968_p0.sdf

Formula	C₃H₇N
MW	57.1
InChIKey	HONIICLYMWZJFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	4
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	0.3085
PSA	12.03
MR	21.1377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.62386
PM7_Total_Energy_ev	-648.02719
PM7_Electronic_Energy_ev	-2342.11538
PM7_Dipole_Debye	2.20105
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.204
PM7_LUMO_Energy_ev	2.777
PM7_COSMO_Area_square_ang	99.57
PM7_COSMO_Volue_cubic_ang	84.15
PM7_Electron_Affinity_ev	-2.777
PM7_Ionization_Energy_ev	9.204
PM7_Energy_Gap_ev	11.981
PM7_Global_Hardness_ev	5.9905
PM7_Global_Softness_ev	0.16693097404223353
PM7_Chemical_Potential_ev	-3.2135
PM7_Electronigativity_ev	3.2135
PM7_Back_Donation_Energy_ev	-1.497625
PM7_Electrophilicity_ev	0.8619132167598698
OPENEYE_Name	azetidine
SMILES	C1CNC1
Canonical_SMILES	C1CCN1
InChI	1/C3H7N/c1-2-4-3-1/h4H,1-3H2
InChI_3D	1S/C3H7N/c1-2-4-3-1/h4H,1-3H2
AuxInfo	1/0/N:1,2,3,4/E:(2,3)/rA:11nCCCNHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s3;s3;s4;/rC:;.0051,.9999,0;.9999,-.0051,0;1.005,.9948,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;1.3604,1.3465,0;
Duplicates	ChEBI30968_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30968_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30968_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30968_p0.sdf