CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31280_m1_p0_t0 (9268)

Formula C₅H₉N₃

MW 111.15

InChIKey JXDFEQONERDKSS-QDQILVOLNA-N

Entry_Date 2023-11-01

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 -0.18

logP 0.6112

PSA 54.7

MR 31.0681

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.50116

PM7_Total_Energy_ev -1293.21407

PM7_Electronic_Energy_ev -5880.95491

PM7_Dipole_Debye 2.96689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.532

PM7_LUMO_Energy_ev 0.617

PM7_COSMO_Area_square_ang 154.21

PM7_COSMO_Volue_cubic_ang 144.65

PM7_Electron_Affinity_ev -0.617

PM7_Ionization_Energy_ev 9.532

PM7_Energy_Gap_ev 10.149

PM7_Global_Hardness_ev 5.0745

PM7_Global_Softness_ev 0.19706375012316485

PM7_Chemical_Potential_ev -4.4575

PM7_Electronigativity_ev 4.4575

PM7_Back_Donation_Energy_ev -1.268625

PM7_Electrophilicity_ev 1.9577600009853187

OPENEYE_Name 2-(1~{H}-pyrazol-3-yl)ethanamine

SMILES c1c[nH]nc1CCN

Canonical_SMILES NCCc1cc[nH]n1

InChI 1/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)/f/h7H

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:4,1,5,2,3,8,7,6/F:m/rA:17nCCCCCNNNHHHHHHHHH/rB:d1;s1;s3;s4;d3;s2s6;s5;s1;s2;s4;s4;s5;s5;s7;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;-2.2089,1.5691,0;.5008,1.5426,0;1.3133,.9518,0;-3.1601,1.8777,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;1.789,1.1056,0;-3.5315,1.543,0;-3.2642,2.3667,0;

Duplicates ChEBI31280_m1_p0_t0;ChEBI59170_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31280_m1_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31280_m1_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31280_m1_p0_t0.sdf

Formula	C₅H₉N₃
MW	111.15
InChIKey	JXDFEQONERDKSS-QDQILVOLNA-N
Entry_Date	2023-11-01
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	-0.18
logP	0.6112
PSA	54.7
MR	31.0681
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.50116
PM7_Total_Energy_ev	-1293.21407
PM7_Electronic_Energy_ev	-5880.95491
PM7_Dipole_Debye	2.96689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.532
PM7_LUMO_Energy_ev	0.617
PM7_COSMO_Area_square_ang	154.21
PM7_COSMO_Volue_cubic_ang	144.65
PM7_Electron_Affinity_ev	-0.617
PM7_Ionization_Energy_ev	9.532
PM7_Energy_Gap_ev	10.149
PM7_Global_Hardness_ev	5.0745
PM7_Global_Softness_ev	0.19706375012316485
PM7_Chemical_Potential_ev	-4.4575
PM7_Electronigativity_ev	4.4575
PM7_Back_Donation_Energy_ev	-1.268625
PM7_Electrophilicity_ev	1.9577600009853187
OPENEYE_Name	2-(1~{H}-pyrazol-3-yl)ethanamine
SMILES	c1c[nH]nc1CCN
Canonical_SMILES	NCCc1cc[nH]n1
InChI	1/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)/f/h7H
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:4,1,5,2,3,8,7,6/F:m/rA:17nCCCCCNNNHHHHHHHHH/rB:d1;s1;s3;s4;d3;s2s6;s5;s1;s2;s4;s4;s5;s5;s7;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;-2.2089,1.5691,0;.5008,1.5426,0;1.3133,.9518,0;-3.1601,1.8777,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;1.789,1.1056,0;-3.5315,1.543,0;-3.2642,2.3667,0;
Duplicates	ChEBI31280_m1_p0_t0;ChEBI59170_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31280_m1_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31280_m1_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31280_m1_p0_t0.sdf