CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188618 (102924)

Formula C₁₅H₁₄N₆

MW 278.32

InChIKey NYVMTNNWZOHTJT-ZHLVXTBQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.3654

PSA 82.51

MR 80.8204

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.93256

PM7_Total_Energy_ev -3145.82341

PM7_Electronic_Energy_ev -21759.34928

PM7_Dipole_Debye 2.39844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 313.05

PM7_COSMO_Volue_cubic_ang 331.66

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 2.931635243902439

OPENEYE_Name 1-isopropyl-3-[2-(3-pyridyl)ethynyl]pyrazolo[5,4-d]pyrimidin-4-amine

SMILES C(#Cc1c2c(ncnc2N)n(n1)C(C)C)c3cccnc3

Canonical_SMILES Nc1ncnc2c1c(C#Cc1cccnc1)nn2C(C)C

InChI 1/C15H14N6/c1-10(2)21-15-13(14(16)18-9-19-15)12(20-21)6-5-11-4-3-7-17-8-11/h3-4,7-10H,1-2H3,(H2,16,18,19)/f/h16H2

InChI_3D 1S/C15H14N6/c1-10(2)21-15-13(14(16)18-9-19-15)12(20-21)6-5-11-4-3-7-17-8-11/h3-4,7-10H,1-2H3,(H2,16,18,19)

AuxInfo 1/1/N:13,14,3,4,1,2,5,6,7,15,8,9,10,12,11,21,16,18,17,19,20/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s1s4d6;s2;s9;d10;s10;;;s13s14;d5s6;d7s11;s7d12;d9;s11s15s19;s12;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s21;s21;/rC:2.4439,1.7052,0;2.1348,.7541,0;2.3898,4.3528,0;2.0849,3.4004,0;3.3728,4.5632,0;3.7359,2.8666,0;-.868,-1.5137,0;2.7529,2.6562,0;1.8258,-.1969,0;.868,-.5079,0;.868,-1.515,0;;2.4437,-3.7284,0;1.1837,-3.0863,0;2.1348,-2.7774,0;4.0508,3.8212,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;2.0542,4.7234,0;1.596,3.2958,0;3.5252,5.0394,0;4.0699,2.4945,0;-1.3007,-1.7643,0;1.9682,-3.8829,0;2.9193,-3.574,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;

Duplicates ChEBI188618

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188618.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188618.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188618.sdf

Formula	C₁₅H₁₄N₆
MW	278.32
InChIKey	NYVMTNNWZOHTJT-ZHLVXTBQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.3654
PSA	82.51
MR	80.8204
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.93256
PM7_Total_Energy_ev	-3145.82341
PM7_Electronic_Energy_ev	-21759.34928
PM7_Dipole_Debye	2.39844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	313.05
PM7_COSMO_Volue_cubic_ang	331.66
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	2.931635243902439
OPENEYE_Name	1-isopropyl-3-[2-(3-pyridyl)ethynyl]pyrazolo[5,4-d]pyrimidin-4-amine
SMILES	C(#Cc1c2c(ncnc2N)n(n1)C(C)C)c3cccnc3
Canonical_SMILES	Nc1ncnc2c1c(C#Cc1cccnc1)nn2C(C)C
InChI	1/C15H14N6/c1-10(2)21-15-13(14(16)18-9-19-15)12(20-21)6-5-11-4-3-7-17-8-11/h3-4,7-10H,1-2H3,(H2,16,18,19)/f/h16H2
InChI_3D	1S/C15H14N6/c1-10(2)21-15-13(14(16)18-9-19-15)12(20-21)6-5-11-4-3-7-17-8-11/h3-4,7-10H,1-2H3,(H2,16,18,19)
AuxInfo	1/1/N:13,14,3,4,1,2,5,6,7,15,8,9,10,12,11,21,16,18,17,19,20/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s1s4d6;s2;s9;d10;s10;;;s13s14;d5s6;d7s11;s7d12;d9;s11s15s19;s12;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s21;s21;/rC:2.4439,1.7052,0;2.1348,.7541,0;2.3898,4.3528,0;2.0849,3.4004,0;3.3728,4.5632,0;3.7359,2.8666,0;-.868,-1.5137,0;2.7529,2.6562,0;1.8258,-.1969,0;.868,-.5079,0;.868,-1.515,0;;2.4437,-3.7284,0;1.1837,-3.0863,0;2.1348,-2.7774,0;4.0508,3.8212,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;2.0542,4.7234,0;1.596,3.2958,0;3.5252,5.0394,0;4.0699,2.4945,0;-1.3007,-1.7643,0;1.9682,-3.8829,0;2.9193,-3.574,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;
Duplicates	ChEBI188618
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188618.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188618.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188618.sdf