CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30968_p7 (9015)

Formula C₃H₈N

MW 58.1

InChIKey HONIICLYMWZJFZ-FOGNXGNNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 12

Number_Heavy_Atoms 4

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 0.5227

PSA 16.61

MR 22.1004

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.48049

PM7_Total_Energy_ev -654.94302

PM7_Electronic_Energy_ev -2508.83142

PM7_Dipole_Debye 3.0192

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -17.43

PM7_LUMO_Energy_ev -4.38

PM7_COSMO_Area_square_ang 102.1

PM7_COSMO_Volue_cubic_ang 86.65

PM7_Electron_Affinity_ev 4.38

PM7_Ionization_Energy_ev 17.43

PM7_Energy_Gap_ev 13.05

PM7_Global_Hardness_ev 6.525

PM7_Global_Softness_ev 0.1532567049808429

PM7_Chemical_Potential_ev -10.905

PM7_Electronigativity_ev 10.905

PM7_Back_Donation_Energy_ev -1.63125

PM7_Electrophilicity_ev 9.11256896551724

OPENEYE_Name azetidin-1-ium

SMILES C1C[NH2+]C1

Canonical_SMILES C1CC[NH2+]1

InChI 1/C3H7N/c1-2-4-3-1/h4H,1-3H2/p+1/fC3H8N/h4H/q+1

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

AuxInfo 1/1/N:1,2,3,4/E:(2,3)/F:m/E:m/rA:12nCCCN+HHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s3;s3;s4;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;1.0076,1.4948,0;1.505,.9922,0;

Duplicates ChEBI30968_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30968_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30968_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30968_p7.sdf

Formula	C₃H₈N
MW	58.1
InChIKey	HONIICLYMWZJFZ-FOGNXGNNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	12
Number_Heavy_Atoms	4
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	0.5227
PSA	16.61
MR	22.1004
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.48049
PM7_Total_Energy_ev	-654.94302
PM7_Electronic_Energy_ev	-2508.83142
PM7_Dipole_Debye	3.0192
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-17.43
PM7_LUMO_Energy_ev	-4.38
PM7_COSMO_Area_square_ang	102.1
PM7_COSMO_Volue_cubic_ang	86.65
PM7_Electron_Affinity_ev	4.38
PM7_Ionization_Energy_ev	17.43
PM7_Energy_Gap_ev	13.05
PM7_Global_Hardness_ev	6.525
PM7_Global_Softness_ev	0.1532567049808429
PM7_Chemical_Potential_ev	-10.905
PM7_Electronigativity_ev	10.905
PM7_Back_Donation_Energy_ev	-1.63125
PM7_Electrophilicity_ev	9.11256896551724
OPENEYE_Name	azetidin-1-ium
SMILES	C1C[NH2+]C1
Canonical_SMILES	C1CC[NH2+]1
InChI	1/C3H7N/c1-2-4-3-1/h4H,1-3H2/p+1/fC3H8N/h4H/q+1
InChI_3D	1S/C3H7N/c1-2-4-3-1/h4H,1-3H2/p+1
AuxInfo	1/1/N:1,2,3,4/E:(2,3)/F:m/E:m/rA:12nCCCN+HHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s3;s3;s4;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;1.0076,1.4948,0;1.505,.9922,0;
Duplicates	ChEBI30968_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30968_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30968_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30968_p7.sdf