CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195058 (108252)

Formula C₆H₁₁N₃

MW 125.17

InChIKey SNRYBQUHJRIMJO-XLKFYZMLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 3

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 0.86

logP 1.5256

PSA 54.7

MR 37.5721

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.00255

PM7_Total_Energy_ev -1443.36463

PM7_Electronic_Energy_ev -7125.88428

PM7_Dipole_Debye 1.96847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.192

PM7_LUMO_Energy_ev 0.975

PM7_COSMO_Area_square_ang 172.5

PM7_COSMO_Volue_cubic_ang 164.46

PM7_Electron_Affinity_ev -0.975

PM7_Ionization_Energy_ev 8.192

PM7_Energy_Gap_ev 9.167

PM7_Global_Hardness_ev 4.5835

PM7_Global_Softness_ev 0.21817388458601505

PM7_Chemical_Potential_ev -3.6085

PM7_Electronigativity_ev 3.6085

PM7_Back_Donation_Energy_ev -1.145875

PM7_Electrophilicity_ev 1.4204507745172903

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

SMILES c1c([nH]nc1N)CCC

Canonical_SMILES CCCc1cc(n[nH]1)N

InChI 1/C6H11N3/c1-2-3-5-4-6(7)9-8-5/h4H,2-3H2,1H3,(H3,7,8,9)/f/h8H,7H2

InChI_3D 1S/C6H11N3/c1-2-3-5-4-6(7)9-8-5/h4H,2-3H2,1H3,(H3,7,8,9)

AuxInfo 1/1/N:4,6,5,1,2,3,9,8,7/F:m/rA:20nCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;;s2;s4s5;d3;s2s7;s3;s1;s4;s4;s4;s5;s5;s6;s6;s8;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;2.7619,-2.4292,0;1.5883,-.8097,0;2.1751,-1.6195,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-.2944,-.4041,0;3.1668,-2.1358,0;2.3571,-2.7226,0;3.0553,-2.834,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.7703,-1.9129,0;2.58,-1.326,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;

Duplicates ChEBI195058

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195058.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195058.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195058.sdf

Formula	C₆H₁₁N₃
MW	125.17
InChIKey	SNRYBQUHJRIMJO-XLKFYZMLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	3
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	0.86
logP	1.5256
PSA	54.7
MR	37.5721
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.00255
PM7_Total_Energy_ev	-1443.36463
PM7_Electronic_Energy_ev	-7125.88428
PM7_Dipole_Debye	1.96847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.192
PM7_LUMO_Energy_ev	0.975
PM7_COSMO_Area_square_ang	172.5
PM7_COSMO_Volue_cubic_ang	164.46
PM7_Electron_Affinity_ev	-0.975
PM7_Ionization_Energy_ev	8.192
PM7_Energy_Gap_ev	9.167
PM7_Global_Hardness_ev	4.5835
PM7_Global_Softness_ev	0.21817388458601505
PM7_Chemical_Potential_ev	-3.6085
PM7_Electronigativity_ev	3.6085
PM7_Back_Donation_Energy_ev	-1.145875
PM7_Electrophilicity_ev	1.4204507745172903
OPENEYE_Name	5-propyl-1~{H}-pyrazol-3-amine
SMILES	c1c([nH]nc1N)CCC
Canonical_SMILES	CCCc1cc(n[nH]1)N
InChI	1/C6H11N3/c1-2-3-5-4-6(7)9-8-5/h4H,2-3H2,1H3,(H3,7,8,9)/f/h8H,7H2
InChI_3D	1S/C6H11N3/c1-2-3-5-4-6(7)9-8-5/h4H,2-3H2,1H3,(H3,7,8,9)
AuxInfo	1/1/N:4,6,5,1,2,3,9,8,7/F:m/rA:20nCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;;s2;s4s5;d3;s2s7;s3;s1;s4;s4;s4;s5;s5;s6;s6;s8;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;2.7619,-2.4292,0;1.5883,-.8097,0;2.1751,-1.6195,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-.2944,-.4041,0;3.1668,-2.1358,0;2.3571,-2.7226,0;3.0553,-2.834,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.7703,-1.9129,0;2.58,-1.326,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;
Duplicates	ChEBI195058
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195058.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195058.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195058.sdf