CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192627 (106187)

Formula C₁₃H₁₃N₅O₂

MW 271.28

InChIKey GVIHJHACMZAPEI-PDWSVUOVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 2.34548

PSA 106.08

MR 73.6791

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.35761

PM7_Total_Energy_ev -3292.16429

PM7_Electronic_Energy_ev -21425.42948

PM7_Dipole_Debye 6.16216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.344

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 298.94

PM7_COSMO_Volue_cubic_ang 314.52

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 8.344

PM7_Energy_Gap_ev 7.497

PM7_Global_Hardness_ev 3.7485

PM7_Global_Softness_ev 0.2667733760170735

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -0.937125

PM7_Electrophilicity_ev 2.8169428104575163

OPENEYE_Name 4-amino-2-(2,4-dimethoxyanilino)pyrimidine-5-carbonitrile

SMILES C(#N)c1cnc(nc1N)Nc2ccc(cc2OC)OC

Canonical_SMILES COc1cc(OC)ccc1Nc1ncc(c(n1)N)C#N

InChI 1/C13H13N5O2/c1-19-9-3-4-10(11(5-9)20-2)17-13-16-7-8(6-14)12(15)18-13/h3-5,7H,1-2H3,(H3,15,16,17,18)/f/h17H,15H2

InChI_3D 1S/C13H13N5O2/c1-19-9-3-4-10(11(5-9)20-2)17-13-16-7-8(6-14)12(15)18-13/h3-5,7H,1-2H3,(H3,15,16,17,18)

AuxInfo 1/1/N:12,13,3,2,4,1,5,6,8,7,9,10,11,14,17,15,18,16,19,20/F:m/rA:33nCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:;d2;;;s1d5;s2;s3d4;s4d7;s6;;;;t1;s5d11;d10s11;s10;s7s11;s8s12;s9s13;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s17;s17;s18;/rC:-.8653,-.5012,0;3.4786,3.0001,0;3.4815,4.0001,0;1.7464,4.0102,0;0,1.0051,0;;2.6052,2.5026,0;2.6199,4.5077,0;1.7346,3.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7648,6.014,0;.0026,3.0152,0;-1.7307,-1.0024,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6272,5.5077,0;.8657,2.5102,0;3.9105,2.7482,0;3.916,4.2476,0;1.3156,4.264,0;-.4337,1.2538,0;1.5117,5.5828,0;2.018,6.4451,0;1.3337,6.2671,0;.2551,3.4468,0;-.2499,2.5837,0;-.4289,3.2678,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates ChEBI192627

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192627.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192627.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192627.sdf

Formula	C₁₃H₁₃N₅O₂
MW	271.28
InChIKey	GVIHJHACMZAPEI-PDWSVUOVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	2.34548
PSA	106.08
MR	73.6791
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.35761
PM7_Total_Energy_ev	-3292.16429
PM7_Electronic_Energy_ev	-21425.42948
PM7_Dipole_Debye	6.16216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.344
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	298.94
PM7_COSMO_Volue_cubic_ang	314.52
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	8.344
PM7_Energy_Gap_ev	7.497
PM7_Global_Hardness_ev	3.7485
PM7_Global_Softness_ev	0.2667733760170735
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-0.937125
PM7_Electrophilicity_ev	2.8169428104575163
OPENEYE_Name	4-amino-2-(2,4-dimethoxyanilino)pyrimidine-5-carbonitrile
SMILES	C(#N)c1cnc(nc1N)Nc2ccc(cc2OC)OC
Canonical_SMILES	COc1cc(OC)ccc1Nc1ncc(c(n1)N)C#N
InChI	1/C13H13N5O2/c1-19-9-3-4-10(11(5-9)20-2)17-13-16-7-8(6-14)12(15)18-13/h3-5,7H,1-2H3,(H3,15,16,17,18)/f/h17H,15H2
InChI_3D	1S/C13H13N5O2/c1-19-9-3-4-10(11(5-9)20-2)17-13-16-7-8(6-14)12(15)18-13/h3-5,7H,1-2H3,(H3,15,16,17,18)
AuxInfo	1/1/N:12,13,3,2,4,1,5,6,8,7,9,10,11,14,17,15,18,16,19,20/F:m/rA:33nCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:;d2;;;s1d5;s2;s3d4;s4d7;s6;;;;t1;s5d11;d10s11;s10;s7s11;s8s12;s9s13;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s17;s17;s18;/rC:-.8653,-.5012,0;3.4786,3.0001,0;3.4815,4.0001,0;1.7464,4.0102,0;0,1.0051,0;;2.6052,2.5026,0;2.6199,4.5077,0;1.7346,3.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7648,6.014,0;.0026,3.0152,0;-1.7307,-1.0024,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6272,5.5077,0;.8657,2.5102,0;3.9105,2.7482,0;3.916,4.2476,0;1.3156,4.264,0;-.4337,1.2538,0;1.5117,5.5828,0;2.018,6.4451,0;1.3337,6.2671,0;.2551,3.4468,0;-.2499,2.5837,0;-.4289,3.2678,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	ChEBI192627
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192627.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192627.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192627.sdf