CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31280_m1_p7_t0 (9270)

Formula C₅H₁₀N₃

MW 112.15

InChIKey JXDFEQONERDKSS-RLMNINPONA-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 191.26348

PM7_Total_Energy_ev -1300.17529

PM7_Electronic_Energy_ev -6091.20187

PM7_Dipole_Debye 11.50613

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.008

PM7_LUMO_Energy_ev -3.909

PM7_COSMO_Area_square_ang 154.99

PM7_COSMO_Volue_cubic_ang 145.11

PM7_Electron_Affinity_ev 3.909

PM7_Ionization_Energy_ev 13.008

PM7_Energy_Gap_ev 9.099

PM7_Global_Hardness_ev 4.5495

PM7_Global_Softness_ev 0.21980437410704473

PM7_Chemical_Potential_ev -8.4585

PM7_Electronigativity_ev 8.4585

PM7_Back_Donation_Energy_ev -1.137375

PM7_Electrophilicity_ev 7.863086300692384

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

SMILES c1c[nH]nc1CC[NH3+]

Canonical_SMILES C(c1cc[nH]n1)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/h6-7H/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:4,1,5,2,3,8,7,6/F:m/rA:18nCCCCCNNN+HHHHHHHHHH/rB:d1;s1;s3;s4;d3;s2s6;s5;s1;s2;s4;s4;s5;s5;s7;s8;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;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.6356,2.032,0;

Duplicates ChEBI31280_m1_p7_t0;ChEBI59170_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31280_m1_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31280_m1_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31280_m1_p7_t0.sdf

Formula	C₅H₁₀N₃
MW	112.15
InChIKey	JXDFEQONERDKSS-RLMNINPONA-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	191.26348
PM7_Total_Energy_ev	-1300.17529
PM7_Electronic_Energy_ev	-6091.20187
PM7_Dipole_Debye	11.50613
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.008
PM7_LUMO_Energy_ev	-3.909
PM7_COSMO_Area_square_ang	154.99
PM7_COSMO_Volue_cubic_ang	145.11
PM7_Electron_Affinity_ev	3.909
PM7_Ionization_Energy_ev	13.008
PM7_Energy_Gap_ev	9.099
PM7_Global_Hardness_ev	4.5495
PM7_Global_Softness_ev	0.21980437410704473
PM7_Chemical_Potential_ev	-8.4585
PM7_Electronigativity_ev	8.4585
PM7_Back_Donation_Energy_ev	-1.137375
PM7_Electrophilicity_ev	7.863086300692384
OPENEYE_Name	2-(1~{H}-pyrazol-3-yl)ethylammonium
SMILES	c1c[nH]nc1CC[NH3+]
Canonical_SMILES	C(c1cc[nH]n1)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/h6-7H/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:4,1,5,2,3,8,7,6/F:m/rA:18nCCCCCNNN+HHHHHHHHHH/rB:d1;s1;s3;s4;d3;s2s6;s5;s1;s2;s4;s4;s5;s5;s7;s8;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;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.6356,2.032,0;
Duplicates	ChEBI31280_m1_p7_t0;ChEBI59170_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31280_m1_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31280_m1_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31280_m1_p7_t0.sdf