CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19092 (7085)

Formula C₄H₇N

MW 69.11

InChIKey ZVJHJDDKYZXRJI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 0.2866

PSA 12.36

MR 26.239

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.12889

PM7_Total_Energy_ev -771.44694

PM7_Electronic_Energy_ev -2986.10883

PM7_Dipole_Debye 2.84745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.663

PM7_LUMO_Energy_ev 0.817

PM7_COSMO_Area_square_ang 109.48

PM7_COSMO_Volue_cubic_ang 96.4

PM7_Electron_Affinity_ev -0.817

PM7_Ionization_Energy_ev 10.663

PM7_Energy_Gap_ev 11.48

PM7_Global_Hardness_ev 5.74

PM7_Global_Softness_ev 0.17421602787456447

PM7_Chemical_Potential_ev -4.923

PM7_Electronigativity_ev 4.923

PM7_Back_Donation_Energy_ev -1.435

PM7_Electrophilicity_ev 2.1111436411149826

OPENEYE_Name 3,4-dihydro-2~{H}-pyrrole

SMILES C1=NCCC1

Canonical_SMILES C1CCC=N1

InChI 1/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2

InChI_3D 1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2

AuxInfo 1/0/N:2,3,1,4,5/rA:12nCCCCNHHHHHHH/rB:s1;s2;s3;d1s4;s1;s2;s2;s3;s3;s4;s4;/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;

Duplicates ChEBI19092;ChEBI32986_p0_t1;ChEBI32986_p7_t1;ChEBI36781_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19092.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19092.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19092.sdf

Formula	C₄H₇N
MW	69.11
InChIKey	ZVJHJDDKYZXRJI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	0.2866
PSA	12.36
MR	26.239
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.12889
PM7_Total_Energy_ev	-771.44694
PM7_Electronic_Energy_ev	-2986.10883
PM7_Dipole_Debye	2.84745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.663
PM7_LUMO_Energy_ev	0.817
PM7_COSMO_Area_square_ang	109.48
PM7_COSMO_Volue_cubic_ang	96.4
PM7_Electron_Affinity_ev	-0.817
PM7_Ionization_Energy_ev	10.663
PM7_Energy_Gap_ev	11.48
PM7_Global_Hardness_ev	5.74
PM7_Global_Softness_ev	0.17421602787456447
PM7_Chemical_Potential_ev	-4.923
PM7_Electronigativity_ev	4.923
PM7_Back_Donation_Energy_ev	-1.435
PM7_Electrophilicity_ev	2.1111436411149826
OPENEYE_Name	3,4-dihydro-2~{H}-pyrrole
SMILES	C1=NCCC1
Canonical_SMILES	C1CCC=N1
InChI	1/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2
InChI_3D	1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2
AuxInfo	1/0/N:2,3,1,4,5/rA:12nCCCCNHHHHHHH/rB:s1;s2;s3;d1s4;s1;s2;s2;s3;s3;s4;s4;/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;
Duplicates	ChEBI19092;ChEBI32986_p0_t1;ChEBI32986_p7_t1;ChEBI36781_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19092.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19092.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19092.sdf