CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39506 (12784)

Formula C₂₆H₂₅N₅O₂

MW 439.52

InChIKey NNZDBCPMOOEFTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 3.8162

PSA 74.71

MR 131.684

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.90322

PM7_Total_Energy_ev -5051.49111

PM7_Electronic_Energy_ev -48145.79519

PM7_Dipole_Debye 5.20642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 420

PM7_COSMO_Volue_cubic_ang 532.49

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 3.3164031485502616

OPENEYE_Name 7-isobutyl-5-methyl-2-(1-naphthylmethyl)-3-(4-pyridyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

SMILES c1ccc2c(c1)cccc2Cn3c(c4c(n3)n(c(=O)n(c4=O)C)CC(C)C)c5ccncc5

Canonical_SMILES CC(Cn1c2nn(c(c2c(=O)n(c1=O)C)c1ccncc1)Cc1cccc2c1cccc2)C

InChI 1/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3

InChI_3D 1S/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3

AuxInfo 1/0/N:21,22,23,1,2,3,4,6,7,5,8,9,10,11,25,24,26,12,14,16,13,15,17,18,19,20,27,28,31,30,29,32,33/E:(1,2)(11,12)(13,14)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4s6;d5s12;s8d9;;d7s13;s14d15;s15;s15;;;;;s16;;s21s22s25;s10d11;d18;s17s24s28;s18s20s25;s19s20s23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;/rC:5.9234,-3.6165,0;4.9177,-3.6139,0;5.9303,-.1417,0;6.4235,-2.7499,0;4.4122,-2.7447,0;6.4291,-1.014,0;4.9246,-.1404,0;1.4636,1.4954,0;3.1136,.9592,0;1.7742,2.4514,0;3.4243,1.9152,0;5.9279,-1.8794,0;4.9222,-1.8781,0;2.1348,.7541,0;.868,-.5079,0;4.4178,-1.0114,0;1.8258,-.1969,0;.868,-1.515,0;;-.868,-1.5137,0;.9989,-4.0122,0;-.0017,-5.0116,0;-1.7355,-.0104,0;3.4178,-1.0114,0;-.0006,-3.0116,0;-.0011,-4.0116,0;2.7562,2.6661,0;1.8258,-1.8263,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;6.1729,-4.0498,0;4.6678,-4.047,0;6.1815,.2906,0;6.9235,-2.7514,0;3.9122,-2.7434,0;6.9291,-1.0154,0;4.6756,.2932,0;.9746,1.3907,0;3.4476,.5871,0;1.4386,2.822,0;3.9137,2.0177,0;.9992,-3.5122,0;.9986,-4.5122,0;1.4989,-4.0124,0;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;3.4178,-1.5114,0;3.4178,-.5114,0;.4994,-3.0119,0;-.5006,-3.0113,0;-.5011,-4.0113,0;

Duplicates ChEBI39506

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39506.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39506.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39506.sdf

Formula	C₂₆H₂₅N₅O₂
MW	439.52
InChIKey	NNZDBCPMOOEFTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	3.8162
PSA	74.71
MR	131.684
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.90322
PM7_Total_Energy_ev	-5051.49111
PM7_Electronic_Energy_ev	-48145.79519
PM7_Dipole_Debye	5.20642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	420
PM7_COSMO_Volue_cubic_ang	532.49
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	3.3164031485502616
OPENEYE_Name	7-isobutyl-5-methyl-2-(1-naphthylmethyl)-3-(4-pyridyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILES	c1ccc2c(c1)cccc2Cn3c(c4c(n3)n(c(=O)n(c4=O)C)CC(C)C)c5ccncc5
Canonical_SMILES	CC(Cn1c2nn(c(c2c(=O)n(c1=O)C)c1ccncc1)Cc1cccc2c1cccc2)C
InChI	1/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3
InChI_3D	1S/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3
AuxInfo	1/0/N:21,22,23,1,2,3,4,6,7,5,8,9,10,11,25,24,26,12,14,16,13,15,17,18,19,20,27,28,31,30,29,32,33/E:(1,2)(11,12)(13,14)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4s6;d5s12;s8d9;;d7s13;s14d15;s15;s15;;;;;s16;;s21s22s25;s10d11;d18;s17s24s28;s18s20s25;s19s20s23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;/rC:5.9234,-3.6165,0;4.9177,-3.6139,0;5.9303,-.1417,0;6.4235,-2.7499,0;4.4122,-2.7447,0;6.4291,-1.014,0;4.9246,-.1404,0;1.4636,1.4954,0;3.1136,.9592,0;1.7742,2.4514,0;3.4243,1.9152,0;5.9279,-1.8794,0;4.9222,-1.8781,0;2.1348,.7541,0;.868,-.5079,0;4.4178,-1.0114,0;1.8258,-.1969,0;.868,-1.515,0;;-.868,-1.5137,0;.9989,-4.0122,0;-.0017,-5.0116,0;-1.7355,-.0104,0;3.4178,-1.0114,0;-.0006,-3.0116,0;-.0011,-4.0116,0;2.7562,2.6661,0;1.8258,-1.8263,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;6.1729,-4.0498,0;4.6678,-4.047,0;6.1815,.2906,0;6.9235,-2.7514,0;3.9122,-2.7434,0;6.9291,-1.0154,0;4.6756,.2932,0;.9746,1.3907,0;3.4476,.5871,0;1.4386,2.822,0;3.9137,2.0177,0;.9992,-3.5122,0;.9986,-4.5122,0;1.4989,-4.0124,0;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;3.4178,-1.5114,0;3.4178,-.5114,0;.4994,-3.0119,0;-.5006,-3.0113,0;-.5011,-4.0113,0;
Duplicates	ChEBI39506
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39506.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39506.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39506.sdf