CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50947 (14577)

Formula C₄H₁₀N

MW 72.13

InChIKey HNPYZRNUMNPTAQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 15

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 0.0352

PSA 0

MR 27.096

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.01696

PM7_Total_Energy_ev -804.44737

PM7_Electronic_Energy_ev -3477.5652

PM7_Dipole_Debye 0.32982

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -17.638

PM7_LUMO_Energy_ev -4.773

PM7_COSMO_Area_square_ang 123.68

PM7_COSMO_Volue_cubic_ang 114.55

PM7_Electron_Affinity_ev 4.773

PM7_Ionization_Energy_ev 17.638

PM7_Energy_Gap_ev 12.865

PM7_Global_Hardness_ev 6.4325

PM7_Global_Softness_ev 0.1554605518849592

PM7_Chemical_Potential_ev -11.2055

PM7_Electronigativity_ev 11.2055

PM7_Back_Donation_Energy_ev -1.608125

PM7_Electrophilicity_ev 9.760064535561602

OPENEYE_Name 1,1-dimethylaziridin-1-ium

SMILES C1C[N+]1(C)C

Canonical_SMILES C[N+]1(C)CC1

InChI 1/C4H10N/c1-5(2)3-4-5/h3-4H2,1-2H3/q+1

InChI_3D 1S/C4H10N/c1-5(2)3-4-5/h3-4H2,1-2H3/q+1

AuxInfo 1/0/N:3,4,1,2,5/E:(1,2)(3,4)/CRV:5+1/rA:15nCCCCN+HHHHHHHHHH/rB:s1;;;s1s2s3s4;s1;s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;1,0,0;-.2663,1.5107,0;1.841,1.9926,0;.5,.8682,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;1.5197,2.3757,0;2.1622,1.6095,0;2.2241,2.3138,0;

Duplicates ChEBI50947

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50947.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50947.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50947.sdf

Formula	C₄H₁₀N
MW	72.13
InChIKey	HNPYZRNUMNPTAQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	15
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	0.0352
PSA	0
MR	27.096
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.01696
PM7_Total_Energy_ev	-804.44737
PM7_Electronic_Energy_ev	-3477.5652
PM7_Dipole_Debye	0.32982
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-17.638
PM7_LUMO_Energy_ev	-4.773
PM7_COSMO_Area_square_ang	123.68
PM7_COSMO_Volue_cubic_ang	114.55
PM7_Electron_Affinity_ev	4.773
PM7_Ionization_Energy_ev	17.638
PM7_Energy_Gap_ev	12.865
PM7_Global_Hardness_ev	6.4325
PM7_Global_Softness_ev	0.1554605518849592
PM7_Chemical_Potential_ev	-11.2055
PM7_Electronigativity_ev	11.2055
PM7_Back_Donation_Energy_ev	-1.608125
PM7_Electrophilicity_ev	9.760064535561602
OPENEYE_Name	1,1-dimethylaziridin-1-ium
SMILES	C1C[N+]1(C)C
Canonical_SMILES	C[N+]1(C)CC1
InChI	1/C4H10N/c1-5(2)3-4-5/h3-4H2,1-2H3/q+1
InChI_3D	1S/C4H10N/c1-5(2)3-4-5/h3-4H2,1-2H3/q+1
AuxInfo	1/0/N:3,4,1,2,5/E:(1,2)(3,4)/CRV:5+1/rA:15nCCCCN+HHHHHHHHHH/rB:s1;;;s1s2s3s4;s1;s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;1,0,0;-.2663,1.5107,0;1.841,1.9926,0;.5,.8682,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;1.5197,2.3757,0;2.1622,1.6095,0;2.2241,2.3138,0;
Duplicates	ChEBI50947
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50947.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50947.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50947.sdf