CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2704 (775)

Formula C₁₇H₁₉N₅

MW 293.37

InChIKey YBBLVLTVTVSKRW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 2.92876

PSA 78.29

MR 83.809

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.9715

PM7_Total_Energy_ev -3273.55413

PM7_Electronic_Energy_ev -24968.80384

PM7_Dipole_Debye 5.43263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.235

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 332.76

PM7_COSMO_Volue_cubic_ang 383.27

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 10.235

PM7_Energy_Gap_ev 9.52

PM7_Global_Hardness_ev 4.76

PM7_Global_Softness_ev 0.21008403361344538

PM7_Chemical_Potential_ev -5.475

PM7_Electronigativity_ev 5.475

PM7_Back_Donation_Energy_ev -1.19

PM7_Electrophilicity_ev 3.1487001050420167

OPENEYE_Name 2-[3-(1-cyano-1-methyl-ethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propanenitrile

SMILES C(#N)C(c1cc(cc(c1)C(C#N)(C)C)Cn2cncn2)(C)C

Canonical_SMILES N#CC(c1cc(cc(c1)C(C#N)(C)C)Cn1ncnc1)(C)C

InChI 1/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3

InChI_3D 1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3

AuxInfo 1/0/N:11,12,13,14,3,4,5,15,1,2,6,7,8,9,10,16,17,18,19,20,21,22/E:(1,2,3,4)(5,6)(9,10)(14,15)(16,17)(18,19)/rA:41nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d3s4;s3d5;d4s5;;;;;s8;s1s9s11s12;s2s10s13s14;t1;t2;s6d7;d6;s7s15s21;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:2.7471,6.4169,0;-3.1125,6.0501,0;.3608,4.0452,0;-1.3743,4.0451,0;-.5069,5.5478,0;;-1.308,.9518,0;-.5038,3.5426,0;.3636,5.0452,0;-1.3803,5.0503,0;1.3816,6.7848,0;2.3792,5.0514,0;-1.7465,6.4163,0;-2.7463,4.6841,0;-.5022,2.5426,0;1.8804,5.9181,0;-2.2464,5.5502,0;3.6138,6.9158,0;-3.9785,6.5501,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.7938,3.7952,0;-1.8066,3.7938,0;-.5055,6.0477,0;.2934,-.4049,0;-1.7836,1.1061,0;1.8149,7.0343,0;.9482,6.5354,0;1.1322,7.2182,0;1.9458,4.802,0;2.8125,5.3008,0;2.6286,4.6181,0;-2.1795,6.6662,0;-1.3134,6.1663,0;-1.4965,6.8493,0;-2.3133,4.4342,0;-3.1794,4.9341,0;-2.9963,4.2511,0;-.0022,2.5434,0;-1.0022,2.5418,0;

Duplicates ChEBI2704

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2704.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2704.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2704.sdf

Formula	C₁₇H₁₉N₅
MW	293.37
InChIKey	YBBLVLTVTVSKRW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	2.92876
PSA	78.29
MR	83.809
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.9715
PM7_Total_Energy_ev	-3273.55413
PM7_Electronic_Energy_ev	-24968.80384
PM7_Dipole_Debye	5.43263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.235
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	332.76
PM7_COSMO_Volue_cubic_ang	383.27
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	10.235
PM7_Energy_Gap_ev	9.52
PM7_Global_Hardness_ev	4.76
PM7_Global_Softness_ev	0.21008403361344538
PM7_Chemical_Potential_ev	-5.475
PM7_Electronigativity_ev	5.475
PM7_Back_Donation_Energy_ev	-1.19
PM7_Electrophilicity_ev	3.1487001050420167
OPENEYE_Name	2-[3-(1-cyano-1-methyl-ethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propanenitrile
SMILES	C(#N)C(c1cc(cc(c1)C(C#N)(C)C)Cn2cncn2)(C)C
Canonical_SMILES	N#CC(c1cc(cc(c1)C(C#N)(C)C)Cn1ncnc1)(C)C
InChI	1/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
InChI_3D	1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
AuxInfo	1/0/N:11,12,13,14,3,4,5,15,1,2,6,7,8,9,10,16,17,18,19,20,21,22/E:(1,2,3,4)(5,6)(9,10)(14,15)(16,17)(18,19)/rA:41nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d3s4;s3d5;d4s5;;;;;s8;s1s9s11s12;s2s10s13s14;t1;t2;s6d7;d6;s7s15s21;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:2.7471,6.4169,0;-3.1125,6.0501,0;.3608,4.0452,0;-1.3743,4.0451,0;-.5069,5.5478,0;;-1.308,.9518,0;-.5038,3.5426,0;.3636,5.0452,0;-1.3803,5.0503,0;1.3816,6.7848,0;2.3792,5.0514,0;-1.7465,6.4163,0;-2.7463,4.6841,0;-.5022,2.5426,0;1.8804,5.9181,0;-2.2464,5.5502,0;3.6138,6.9158,0;-3.9785,6.5501,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.7938,3.7952,0;-1.8066,3.7938,0;-.5055,6.0477,0;.2934,-.4049,0;-1.7836,1.1061,0;1.8149,7.0343,0;.9482,6.5354,0;1.1322,7.2182,0;1.9458,4.802,0;2.8125,5.3008,0;2.6286,4.6181,0;-2.1795,6.6662,0;-1.3134,6.1663,0;-1.4965,6.8493,0;-2.3133,4.4342,0;-3.1794,4.9341,0;-2.9963,4.2511,0;-.0022,2.5434,0;-1.0022,2.5418,0;
Duplicates	ChEBI2704
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2704.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2704.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2704.sdf