CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183670 (98456)

Formula C₁₀H₈N₄

MW 184.2

InChIKey MAKQREKUUHPPIS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 1.90738

PSA 67.63

MR 52.6834

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.84939

PM7_Total_Energy_ev -2078.85148

PM7_Electronic_Energy_ev -11644.44883

PM7_Dipole_Debye 6.04839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 214.58

PM7_COSMO_Volue_cubic_ang 221.34

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -4.937

PM7_Electronigativity_ev 4.937

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 2.9127592017208412

OPENEYE_Name 5-amino-1-phenyl-pyrazole-4-carbonitrile

SMILES C(#N)c1cnn(c1N)c2ccccc2

Canonical_SMILES N#Cc1cnn(c1N)c1ccccc1

InChI 1/C10H8N4/c11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9/h1-5,7H,12H2

InChI_3D 1S/C10H8N4/c11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9/h1-5,7H,12H2

AuxInfo 1/0/N:2,3,4,5,6,1,7,8,9,10,11,14,12,13/E:(2,3)(4,5)/rA:22nCCCCCCCCCCNNNNHHHHHHHH/rB:;d2;s2;s3;d4;;s1s7;d5s6;d8;t1;d7;s9s10s12;s10;s2;s3;s4;s5;s6;s7;s14;s14;/rC:-.5888,-.8082,0;4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;-.3065,.9518,0;;2.2648,1.2595,0;1.0015,0,0;-1.1777,-1.6165,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.7821,1.1061,0;2.0856,-.7581,0;1.3844,-1.2663,0;

Duplicates ChEBI183670

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183670.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183670.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183670.sdf

Formula	C₁₀H₈N₄
MW	184.2
InChIKey	MAKQREKUUHPPIS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	1.90738
PSA	67.63
MR	52.6834
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.84939
PM7_Total_Energy_ev	-2078.85148
PM7_Electronic_Energy_ev	-11644.44883
PM7_Dipole_Debye	6.04839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	214.58
PM7_COSMO_Volue_cubic_ang	221.34
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-4.937
PM7_Electronigativity_ev	4.937
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	2.9127592017208412
OPENEYE_Name	5-amino-1-phenyl-pyrazole-4-carbonitrile
SMILES	C(#N)c1cnn(c1N)c2ccccc2
Canonical_SMILES	N#Cc1cnn(c1N)c1ccccc1
InChI	1/C10H8N4/c11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9/h1-5,7H,12H2
InChI_3D	1S/C10H8N4/c11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9/h1-5,7H,12H2
AuxInfo	1/0/N:2,3,4,5,6,1,7,8,9,10,11,14,12,13/E:(2,3)(4,5)/rA:22nCCCCCCCCCCNNNNHHHHHHHH/rB:;d2;s2;s3;d4;;s1s7;d5s6;d8;t1;d7;s9s10s12;s10;s2;s3;s4;s5;s6;s7;s14;s14;/rC:-.5888,-.8082,0;4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;-.3065,.9518,0;;2.2648,1.2595,0;1.0015,0,0;-1.1777,-1.6165,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.7821,1.1061,0;2.0856,-.7581,0;1.3844,-1.2663,0;
Duplicates	ChEBI183670
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183670.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183670.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183670.sdf