CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19203 (7090)

Formula C₄H₅N

MW 67.09

InChIKey KAESVJOAVNADME-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

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 0.75

logP 1.0147

PSA 15.79

MR 20.7927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.00284

PM7_Total_Energy_ev -744.40516

PM7_Electronic_Energy_ev -2676.65455

PM7_Dipole_Debye 2.36303

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev 1.129

PM7_COSMO_Area_square_ang 104.15

PM7_COSMO_Volue_cubic_ang 89.36

PM7_Electron_Affinity_ev -1.129

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 10.2

PM7_Global_Hardness_ev 5.1

PM7_Global_Softness_ev 0.19607843137254902

PM7_Chemical_Potential_ev -3.971

PM7_Electronigativity_ev 3.971

PM7_Back_Donation_Energy_ev -1.275

PM7_Electrophilicity_ev 1.5459648039215685

OPENEYE_Name pyrrole

SMILES c1cc[nH]c1

Canonical_SMILES c1ccc[nH]1

InChI 1/C4H5N/c1-2-4-5-3-1/h1-5H

InChI_3D 1S/C4H5N/c1-2-4-5-3-1/h1-5H

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:10nCCCCNHHHHH/rB:s1;d1;d2;s3s4;s1;s2;s3;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;-.7821,1.1061,0;1.789,1.1056,0;.5,2.0426,0;

Duplicates ChEBI19203;ChEBI35557_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19203.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19203.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19203.sdf

Formula	C₄H₅N
MW	67.09
InChIKey	KAESVJOAVNADME-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
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	0.75
logP	1.0147
PSA	15.79
MR	20.7927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.00284
PM7_Total_Energy_ev	-744.40516
PM7_Electronic_Energy_ev	-2676.65455
PM7_Dipole_Debye	2.36303
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	1.129
PM7_COSMO_Area_square_ang	104.15
PM7_COSMO_Volue_cubic_ang	89.36
PM7_Electron_Affinity_ev	-1.129
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	10.2
PM7_Global_Hardness_ev	5.1
PM7_Global_Softness_ev	0.19607843137254902
PM7_Chemical_Potential_ev	-3.971
PM7_Electronigativity_ev	3.971
PM7_Back_Donation_Energy_ev	-1.275
PM7_Electrophilicity_ev	1.5459648039215685
OPENEYE_Name	pyrrole
SMILES	c1cc[nH]c1
Canonical_SMILES	c1ccc[nH]1
InChI	1/C4H5N/c1-2-4-5-3-1/h1-5H
InChI_3D	1S/C4H5N/c1-2-4-5-3-1/h1-5H
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:10nCCCCNHHHHH/rB:s1;d1;d2;s3s4;s1;s2;s3;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;-.7821,1.1061,0;1.789,1.1056,0;.5,2.0426,0;
Duplicates	ChEBI19203;ChEBI35557_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19203.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19203.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19203.sdf