CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20198_p0 (7207)

Formula C₄H₇N

MW 69.11

InChIKey JVQIKJMSUIMUDI-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 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 0.23

logP 0.4746

PSA 12.03

MR 25.4707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.92659

PM7_Total_Energy_ev -771.1501

PM7_Electronic_Energy_ev -2985.6827

PM7_Dipole_Debye 1.8908

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev 0.812

PM7_COSMO_Area_square_ang 109.52

PM7_COSMO_Volue_cubic_ang 95.95

PM7_Electron_Affinity_ev -0.812

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 10.036

PM7_Global_Hardness_ev 5.018

PM7_Global_Softness_ev 0.1992825827022718

PM7_Chemical_Potential_ev -4.206

PM7_Electronigativity_ev 4.206

PM7_Back_Donation_Energy_ev -1.2545

PM7_Electrophilicity_ev 1.7626978876046233

OPENEYE_Name 2,5-dihydro-1~{H}-pyrrole

SMILES C1=CCNC1

Canonical_SMILES N1CC=CC1

InChI 1/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2

InChI_3D 1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:12nCCCCNHHHHHHH/rB:d1;s1;s2;s3s4;s1;s2;s3;s3;s4;s4;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.5,2.0426,0;

Duplicates ChEBI20198_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20198_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20198_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20198_p0.sdf

Formula	C₄H₇N
MW	69.11
InChIKey	JVQIKJMSUIMUDI-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	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	0.23
logP	0.4746
PSA	12.03
MR	25.4707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.92659
PM7_Total_Energy_ev	-771.1501
PM7_Electronic_Energy_ev	-2985.6827
PM7_Dipole_Debye	1.8908
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	0.812
PM7_COSMO_Area_square_ang	109.52
PM7_COSMO_Volue_cubic_ang	95.95
PM7_Electron_Affinity_ev	-0.812
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	10.036
PM7_Global_Hardness_ev	5.018
PM7_Global_Softness_ev	0.1992825827022718
PM7_Chemical_Potential_ev	-4.206
PM7_Electronigativity_ev	4.206
PM7_Back_Donation_Energy_ev	-1.2545
PM7_Electrophilicity_ev	1.7626978876046233
OPENEYE_Name	2,5-dihydro-1~{H}-pyrrole
SMILES	C1=CCNC1
Canonical_SMILES	N1CC=CC1
InChI	1/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2
InChI_3D	1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:12nCCCCNHHHHHHH/rB:d1;s1;s2;s3s4;s1;s2;s3;s3;s4;s4;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.5,2.0426,0;
Duplicates	ChEBI20198_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20198_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20198_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20198_p0.sdf