CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31280_m1_p0_t1 (9269)

Formula C₅H₁₀N₃

MW 112.15

InChIKey JXDFEQONERDKSS-SYFWRABWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.52

logP -0.8059

PSA 56.32

MR 32.3258

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.67765

PM7_Total_Energy_ev -1299.98408

PM7_Electronic_Energy_ev -6228.15695

PM7_Dipole_Debye 11.83379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.648

PM7_LUMO_Energy_ev -4.173

PM7_COSMO_Area_square_ang 152.11

PM7_COSMO_Volue_cubic_ang 148.24

PM7_Electron_Affinity_ev 4.173

PM7_Ionization_Energy_ev 13.648

PM7_Energy_Gap_ev 9.475

PM7_Global_Hardness_ev 4.7375

PM7_Global_Softness_ev 0.21108179419525067

PM7_Chemical_Potential_ev -8.9105

PM7_Electronigativity_ev 8.9105

PM7_Back_Donation_Energy_ev -1.184375

PM7_Electrophilicity_ev 8.379631688654353

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

SMILES c1cn[nH]c1CC[NH3+]

Canonical_SMILES C(c1ccn[nH]1)C[NH3+]

InChI 1/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)/p+1/fC5H10N3/h6,8H/q+1

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

AuxInfo 1/1/N:4,1,5,2,3,8,6,7/F:m/rA:18nCCCCCNNN+HHHHHHHHHH/rB:s1;d1;s3;s4;d2;s3s6;s5;s1;s2;s4;s4;s5;s5;s7;s8;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;1.1834,-1.1031,0;1.9932,-.5163,0;1.7703,-1.9129,0;2.58,-1.326,0;1.789,1.1056,0;2.3571,-2.7226,0;3.1668,-2.1358,0;3.0553,-2.834,0;

Duplicates ChEBI31280_m1_p0_t1;ChEBI31280_m1_p7_t1;ChEBI59170_p0_t1;ChEBI59170_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31280_m1_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31280_m1_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31280_m1_p0_t1.sdf

Formula	C₅H₁₀N₃
MW	112.15
InChIKey	JXDFEQONERDKSS-SYFWRABWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.52
logP	-0.8059
PSA	56.32
MR	32.3258
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.67765
PM7_Total_Energy_ev	-1299.98408
PM7_Electronic_Energy_ev	-6228.15695
PM7_Dipole_Debye	11.83379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.648
PM7_LUMO_Energy_ev	-4.173
PM7_COSMO_Area_square_ang	152.11
PM7_COSMO_Volue_cubic_ang	148.24
PM7_Electron_Affinity_ev	4.173
PM7_Ionization_Energy_ev	13.648
PM7_Energy_Gap_ev	9.475
PM7_Global_Hardness_ev	4.7375
PM7_Global_Softness_ev	0.21108179419525067
PM7_Chemical_Potential_ev	-8.9105
PM7_Electronigativity_ev	8.9105
PM7_Back_Donation_Energy_ev	-1.184375
PM7_Electrophilicity_ev	8.379631688654353
OPENEYE_Name	2-(1~{H}-pyrazol-5-yl)ethylammonium
SMILES	c1cn[nH]c1CC[NH3+]
Canonical_SMILES	C(c1ccn[nH]1)C[NH3+]
InChI	1/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)/p+1/fC5H10N3/h6,8H/q+1
InChI_3D	1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)/p+1
AuxInfo	1/1/N:4,1,5,2,3,8,6,7/F:m/rA:18nCCCCCNNN+HHHHHHHHHH/rB:s1;d1;s3;s4;d2;s3s6;s5;s1;s2;s4;s4;s5;s5;s7;s8;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;1.1834,-1.1031,0;1.9932,-.5163,0;1.7703,-1.9129,0;2.58,-1.326,0;1.789,1.1056,0;2.3571,-2.7226,0;3.1668,-2.1358,0;3.0553,-2.834,0;
Duplicates	ChEBI31280_m1_p0_t1;ChEBI31280_m1_p7_t1;ChEBI59170_p0_t1;ChEBI59170_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31280_m1_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31280_m1_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31280_m1_p0_t1.sdf