CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36781_p0 (11965)

Formula C₄H₈N

MW 70.11

InChIKey ZVJHJDDKYZXRJI-VFGISNAUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 0.5008

PSA 23.85

MR 27.2017

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.87352

PM7_Total_Energy_ev -778.27903

PM7_Electronic_Energy_ev -3158.22252

PM7_Dipole_Debye 2.81353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.45

PM7_LUMO_Energy_ev -5.77

PM7_COSMO_Area_square_ang 111.61

PM7_COSMO_Volue_cubic_ang 98.01

PM7_Electron_Affinity_ev 5.77

PM7_Ionization_Energy_ev 16.45

PM7_Energy_Gap_ev 10.68

PM7_Global_Hardness_ev 5.34

PM7_Global_Softness_ev 0.18726591760299627

PM7_Chemical_Potential_ev -11.11

PM7_Electronigativity_ev 11.11

PM7_Back_Donation_Energy_ev -1.335

PM7_Electrophilicity_ev 11.557312734082396

OPENEYE_Name 3,4-dihydro-2~{H}-pyrrol-1-ium

SMILES C1=[NH+]CCC1

Canonical_SMILES C1CCC=[NH]1

InChI 1/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2/p+1/fC4H8N/h5H/q+1

InChI_3D 1S/C4H8N/c1-2-4-5-3-1/h3,5H,1-2,4H2

AuxInfo 1/1/N:2,3,1,4,5/F:m/rA:13nCCCCN+HHHHHHHH/rB:s1;s2;s3;d1s4;s1;s2;s2;s3;s3;s4;s4;s5;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.5,2.0426,0;

Duplicates ChEBI36781_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36781_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36781_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36781_p0.sdf

Formula	C₄H₈N
MW	70.11
InChIKey	ZVJHJDDKYZXRJI-VFGISNAUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	0.5008
PSA	23.85
MR	27.2017
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.87352
PM7_Total_Energy_ev	-778.27903
PM7_Electronic_Energy_ev	-3158.22252
PM7_Dipole_Debye	2.81353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.45
PM7_LUMO_Energy_ev	-5.77
PM7_COSMO_Area_square_ang	111.61
PM7_COSMO_Volue_cubic_ang	98.01
PM7_Electron_Affinity_ev	5.77
PM7_Ionization_Energy_ev	16.45
PM7_Energy_Gap_ev	10.68
PM7_Global_Hardness_ev	5.34
PM7_Global_Softness_ev	0.18726591760299627
PM7_Chemical_Potential_ev	-11.11
PM7_Electronigativity_ev	11.11
PM7_Back_Donation_Energy_ev	-1.335
PM7_Electrophilicity_ev	11.557312734082396
OPENEYE_Name	3,4-dihydro-2~{H}-pyrrol-1-ium
SMILES	C1=[NH+]CCC1
Canonical_SMILES	C1CCC=[NH]1
InChI	1/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2/p+1/fC4H8N/h5H/q+1
InChI_3D	1S/C4H8N/c1-2-4-5-3-1/h3,5H,1-2,4H2
AuxInfo	1/1/N:2,3,1,4,5/F:m/rA:13nCCCCN+HHHHHHHH/rB:s1;s2;s3;d1s4;s1;s2;s2;s3;s3;s4;s4;s5;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.5,2.0426,0;
Duplicates	ChEBI36781_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36781_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36781_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36781_p0.sdf