CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190318 (2532519)

Formula C₁₄H₁₅N₅

MW 253.31

InChIKey HXTWDDOCZAZLCT-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.4259

PSA 69.62

MR 75.4084

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.04937

PM7_Total_Energy_ev -2851.65836

PM7_Electronic_Energy_ev -19521.30929

PM7_Dipole_Debye 2.57978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 286.69

PM7_COSMO_Volue_cubic_ang 307.11

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 2.995443100814664

OPENEYE_Name 4-methyl-7-[(1-methylpyrazol-4-yl)methyl]-1,5-naphthyridin-2-amine

SMILES c1c(cnc2c1nc(cc2C)N)Cc3cnn(c3)C

Canonical_SMILES Nc1cc(C)c2c(n1)cc(cn2)Cc1cnn(c1)C

InChI 1/C14H15N5/c1-9-3-13(15)18-12-5-10(6-16-14(9)12)4-11-7-17-19(2)8-11/h3,5-8H,4H2,1-2H3,(H2,15,18)/f/h15H2

InChI_3D 1S/C14H15N5/c1-9-3-13(15)18-12-5-10(6-16-14(9)12)4-11-7-17-19(2)8-11/h3,5-8H,4H2,1-2H3,(H2,15,18)

AuxInfo 1/1/N:12,13,2,14,1,3,4,5,7,6,8,9,11,10,19,15,16,17,18/F:m/rA:34nCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;;;d1s3;d2;s4d5;s1;s7d9;s2;s7;;s6s8;d3s10;d4;s9d11;s5s13s16;s11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s19;s19;/rC:2.6039,-1.5142,0;;3.4848,-.0075,0;5.3072,-3.0208,0;6.1246,-1.6249,0;3.4805,-1.0162,0;.8707,.5096,0;5.2069,-2.0259,0;1.7371,-1.0089,0;1.7414,0,0;0,-1.0089,0;.8707,1.5096,0;7.7865,-2.2732,0;4.3437,-1.5211,0;2.6125,.5036,0;6.2835,-3.2389,0;.8707,-1.5082,0;6.7914,-2.3722,0;-.8653,-1.5102,0;2.6011,-2.0142,0;-.4338,.2487,0;3.9191,.2402,0;4.9331,-3.3526,0;6.2314,-1.1364,0;.3707,1.5096,0;1.3707,1.5096,0;.8707,2.0096,0;7.836,-2.7707,0;7.737,-1.7757,0;8.2841,-2.2237,0;4.5961,-1.0894,0;4.0913,-1.9527,0;-1.2987,-1.2608,0;-.8646,-2.0102,0;

Duplicates CHEMBL5190318

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190318.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190318.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190318.sdf

Formula	C₁₄H₁₅N₅
MW	253.31
InChIKey	HXTWDDOCZAZLCT-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.4259
PSA	69.62
MR	75.4084
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.04937
PM7_Total_Energy_ev	-2851.65836
PM7_Electronic_Energy_ev	-19521.30929
PM7_Dipole_Debye	2.57978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	286.69
PM7_COSMO_Volue_cubic_ang	307.11
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	2.995443100814664
OPENEYE_Name	4-methyl-7-[(1-methylpyrazol-4-yl)methyl]-1,5-naphthyridin-2-amine
SMILES	c1c(cnc2c1nc(cc2C)N)Cc3cnn(c3)C
Canonical_SMILES	Nc1cc(C)c2c(n1)cc(cn2)Cc1cnn(c1)C
InChI	1/C14H15N5/c1-9-3-13(15)18-12-5-10(6-16-14(9)12)4-11-7-17-19(2)8-11/h3,5-8H,4H2,1-2H3,(H2,15,18)/f/h15H2
InChI_3D	1S/C14H15N5/c1-9-3-13(15)18-12-5-10(6-16-14(9)12)4-11-7-17-19(2)8-11/h3,5-8H,4H2,1-2H3,(H2,15,18)
AuxInfo	1/1/N:12,13,2,14,1,3,4,5,7,6,8,9,11,10,19,15,16,17,18/F:m/rA:34nCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;;;d1s3;d2;s4d5;s1;s7d9;s2;s7;;s6s8;d3s10;d4;s9d11;s5s13s16;s11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s19;s19;/rC:2.6039,-1.5142,0;;3.4848,-.0075,0;5.3072,-3.0208,0;6.1246,-1.6249,0;3.4805,-1.0162,0;.8707,.5096,0;5.2069,-2.0259,0;1.7371,-1.0089,0;1.7414,0,0;0,-1.0089,0;.8707,1.5096,0;7.7865,-2.2732,0;4.3437,-1.5211,0;2.6125,.5036,0;6.2835,-3.2389,0;.8707,-1.5082,0;6.7914,-2.3722,0;-.8653,-1.5102,0;2.6011,-2.0142,0;-.4338,.2487,0;3.9191,.2402,0;4.9331,-3.3526,0;6.2314,-1.1364,0;.3707,1.5096,0;1.3707,1.5096,0;.8707,2.0096,0;7.836,-2.7707,0;7.737,-1.7757,0;8.2841,-2.2237,0;4.5961,-1.0894,0;4.0913,-1.9527,0;-1.2987,-1.2608,0;-.8646,-2.0102,0;
Duplicates	CHEMBL5190318
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190318.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190318.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190318.sdf