CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189303 (103551)

Formula C₄H₇N₃

MW 97.12

InChIKey FYTLHYRDGXRYEY-WQDBGGICNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

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

logP 0.8815

PSA 54.7

MR 27.9581

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.69342

PM7_Total_Energy_ev -1143.46647

PM7_Electronic_Energy_ev -4824.22359

PM7_Dipole_Debye 1.901

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.209

PM7_LUMO_Energy_ev 0.991

PM7_COSMO_Area_square_ang 133.62

PM7_COSMO_Volue_cubic_ang 120.78

PM7_Electron_Affinity_ev -0.991

PM7_Ionization_Energy_ev 8.209

PM7_Energy_Gap_ev 9.2

PM7_Global_Hardness_ev 4.6

PM7_Global_Softness_ev 0.21739130434782608

PM7_Chemical_Potential_ev -3.609

PM7_Electronigativity_ev 3.609

PM7_Back_Donation_Energy_ev -1.15

PM7_Electrophilicity_ev 1.4157479347826087

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

SMILES c1c([nH]nc1N)C

Canonical_SMILES Nc1n[nH]c(c1)C

InChI 1/C4H7N3/c1-3-2-4(5)7-6-3/h2H,1H3,(H3,5,6,7)/f/h6H,5H2

InChI_3D 1S/C4H7N3/c1-3-2-4(5)7-6-3/h2H,1H3,(H3,5,6,7)

AuxInfo 1/1/N:4,1,2,3,7,6,5/F:m/rA:14nCCCCNNNHHHHHHH/rB:d1;s1;s2;d3;s2s5;s3;s1;s4;s4;s4;s6;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;

Duplicates ChEBI189303

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189303.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189303.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189303.sdf

Formula	C₄H₇N₃
MW	97.12
InChIKey	FYTLHYRDGXRYEY-WQDBGGICNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
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
logP	0.8815
PSA	54.7
MR	27.9581
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.69342
PM7_Total_Energy_ev	-1143.46647
PM7_Electronic_Energy_ev	-4824.22359
PM7_Dipole_Debye	1.901
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.209
PM7_LUMO_Energy_ev	0.991
PM7_COSMO_Area_square_ang	133.62
PM7_COSMO_Volue_cubic_ang	120.78
PM7_Electron_Affinity_ev	-0.991
PM7_Ionization_Energy_ev	8.209
PM7_Energy_Gap_ev	9.2
PM7_Global_Hardness_ev	4.6
PM7_Global_Softness_ev	0.21739130434782608
PM7_Chemical_Potential_ev	-3.609
PM7_Electronigativity_ev	3.609
PM7_Back_Donation_Energy_ev	-1.15
PM7_Electrophilicity_ev	1.4157479347826087
OPENEYE_Name	5-methyl-1~{H}-pyrazol-3-amine
SMILES	c1c([nH]nc1N)C
Canonical_SMILES	Nc1n[nH]c(c1)C
InChI	1/C4H7N3/c1-3-2-4(5)7-6-3/h2H,1H3,(H3,5,6,7)/f/h6H,5H2
InChI_3D	1S/C4H7N3/c1-3-2-4(5)7-6-3/h2H,1H3,(H3,5,6,7)
AuxInfo	1/1/N:4,1,2,3,7,6,5/F:m/rA:14nCCCCNNNHHHHHHH/rB:d1;s1;s2;d3;s2s5;s3;s1;s4;s4;s4;s6;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;
Duplicates	ChEBI189303
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189303.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189303.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189303.sdf