CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194587 (107759)

Formula C₅H₉N₃

MW 111.15

InChIKey AXDGPQLEVYSXNL-KOOMONESNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 1.1355

PSA 54.7

MR 32.7651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.08011

PM7_Total_Energy_ev -1293.40265

PM7_Electronic_Energy_ev -5968.56408

PM7_Dipole_Debye 1.9225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.191

PM7_LUMO_Energy_ev 0.984

PM7_COSMO_Area_square_ang 152.82

PM7_COSMO_Volue_cubic_ang 142.88

PM7_Electron_Affinity_ev -0.984

PM7_Ionization_Energy_ev 8.191

PM7_Energy_Gap_ev 9.175

PM7_Global_Hardness_ev 4.5875

PM7_Global_Softness_ev 0.21798365122615804

PM7_Chemical_Potential_ev -3.6035

PM7_Electronigativity_ev 3.6035

PM7_Back_Donation_Energy_ev -1.146875

PM7_Electrophilicity_ev 1.4152819891008175

OPENEYE_Name 5-ethyl-1~{H}-pyrazol-3-amine

SMILES c1c([nH]nc1N)CC

Canonical_SMILES CCc1cc(n[nH]1)N

InChI 1/C5H9N3/c1-2-4-3-5(6)8-7-4/h3H,2H2,1H3,(H3,6,7,8)/f/h7H,6H2

InChI_3D 1S/C5H9N3/c1-2-4-3-5(6)8-7-4/h3H,2H2,1H3,(H3,6,7,8)

AuxInfo 1/1/N:4,5,1,2,3,8,7,6/F:m/rA:17nCCCCCNNNHHHHHHHHH/rB:d1;s1;;s2s4;d3;s2s6;s3;s1;s4;s4;s4;s5;s5;s7;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;2.1751,-1.6195,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-.2944,-.4041,0;1.7703,-1.9129,0;2.58,-1.326,0;2.4685,-2.0243,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;

Duplicates ChEBI194587

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194587.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194587.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194587.sdf

Formula	C₅H₉N₃
MW	111.15
InChIKey	AXDGPQLEVYSXNL-KOOMONESNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	1.1355
PSA	54.7
MR	32.7651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.08011
PM7_Total_Energy_ev	-1293.40265
PM7_Electronic_Energy_ev	-5968.56408
PM7_Dipole_Debye	1.9225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.191
PM7_LUMO_Energy_ev	0.984
PM7_COSMO_Area_square_ang	152.82
PM7_COSMO_Volue_cubic_ang	142.88
PM7_Electron_Affinity_ev	-0.984
PM7_Ionization_Energy_ev	8.191
PM7_Energy_Gap_ev	9.175
PM7_Global_Hardness_ev	4.5875
PM7_Global_Softness_ev	0.21798365122615804
PM7_Chemical_Potential_ev	-3.6035
PM7_Electronigativity_ev	3.6035
PM7_Back_Donation_Energy_ev	-1.146875
PM7_Electrophilicity_ev	1.4152819891008175
OPENEYE_Name	5-ethyl-1~{H}-pyrazol-3-amine
SMILES	c1c([nH]nc1N)CC
Canonical_SMILES	CCc1cc(n[nH]1)N
InChI	1/C5H9N3/c1-2-4-3-5(6)8-7-4/h3H,2H2,1H3,(H3,6,7,8)/f/h7H,6H2
InChI_3D	1S/C5H9N3/c1-2-4-3-5(6)8-7-4/h3H,2H2,1H3,(H3,6,7,8)
AuxInfo	1/1/N:4,5,1,2,3,8,7,6/F:m/rA:17nCCCCCNNNHHHHHHHHH/rB:d1;s1;;s2s4;d3;s2s6;s3;s1;s4;s4;s4;s5;s5;s7;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;2.1751,-1.6195,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-.2944,-.4041,0;1.7703,-1.9129,0;2.58,-1.326,0;2.4685,-2.0243,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;
Duplicates	ChEBI194587
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194587.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194587.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194587.sdf