CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00272_p0 (227)

Formula C₅H₉N₃

MW 111.15

InChIKey JXDFEQONERDKSS-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.52

logP 0.6112

PSA 54.7

MR 31.0681

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.10693

PM7_Total_Energy_ev -1293.23017

PM7_Electronic_Energy_ev -5888.99024

PM7_Dipole_Debye 2.92997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.795

PM7_LUMO_Energy_ev 0.607

PM7_COSMO_Area_square_ang 154.37

PM7_COSMO_Volue_cubic_ang 145.53

PM7_Electron_Affinity_ev -0.607

PM7_Ionization_Energy_ev 9.795

PM7_Energy_Gap_ev 10.402

PM7_Global_Hardness_ev 5.201

PM7_Global_Softness_ev 0.19227071716977504

PM7_Chemical_Potential_ev -4.594

PM7_Electronigativity_ev 4.594

PM7_Back_Donation_Energy_ev -1.30025

PM7_Electrophilicity_ev 2.028920976735243

OPENEYE_Name 2-(1~{H}-pyrazol-5-yl)ethanamine

SMILES c1cn[nH]c1CCN

Canonical_SMILES NCCc1ccn[nH]1

InChI 1/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)/f/h8H

InChI_3D 1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)

AuxInfo 1/1/N:4,1,5,2,3,8,6,7/F:m/rA:17nCCCCCNNNHHHHHHHHH/rB:s1;d1;s3;s4;d2;s3s6;s5;s1;s2;s4;s4;s5;s5;s7;s8;s8;/rC:;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.1751,-1.6195,0;.5008,1.5426,0;1.3133,.9518,0;2.7619,-2.4292,0;-.2944,-.4041,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.58,-1.326,0;1.7703,-1.9129,0;1.789,1.1056,0;3.2592,-2.3775,0;2.558,-2.8857,0;

Duplicates DB00272_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00272_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00272_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00272_p0.sdf

Formula	C₅H₉N₃
MW	111.15
InChIKey	JXDFEQONERDKSS-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.52
logP	0.6112
PSA	54.7
MR	31.0681
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.10693
PM7_Total_Energy_ev	-1293.23017
PM7_Electronic_Energy_ev	-5888.99024
PM7_Dipole_Debye	2.92997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.795
PM7_LUMO_Energy_ev	0.607
PM7_COSMO_Area_square_ang	154.37
PM7_COSMO_Volue_cubic_ang	145.53
PM7_Electron_Affinity_ev	-0.607
PM7_Ionization_Energy_ev	9.795
PM7_Energy_Gap_ev	10.402
PM7_Global_Hardness_ev	5.201
PM7_Global_Softness_ev	0.19227071716977504
PM7_Chemical_Potential_ev	-4.594
PM7_Electronigativity_ev	4.594
PM7_Back_Donation_Energy_ev	-1.30025
PM7_Electrophilicity_ev	2.028920976735243
OPENEYE_Name	2-(1~{H}-pyrazol-5-yl)ethanamine
SMILES	c1cn[nH]c1CCN
Canonical_SMILES	NCCc1ccn[nH]1
InChI	1/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)/f/h8H
InChI_3D	1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)
AuxInfo	1/1/N:4,1,5,2,3,8,6,7/F:m/rA:17nCCCCCNNNHHHHHHHHH/rB:s1;d1;s3;s4;d2;s3s6;s5;s1;s2;s4;s4;s5;s5;s7;s8;s8;/rC:;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.1751,-1.6195,0;.5008,1.5426,0;1.3133,.9518,0;2.7619,-2.4292,0;-.2944,-.4041,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.58,-1.326,0;1.7703,-1.9129,0;1.789,1.1056,0;3.2592,-2.3775,0;2.558,-2.8857,0;
Duplicates	DB00272_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00272_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00272_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00272_p0.sdf