CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186873_p7 (2528752)

Formula C₁₄H₂₀N₉

MW 314.37

InChIKey BWMYPJVJYVLPIC-PKRQWFHENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 1.9809

PSA 123.81

MR 92.4382

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 281.23225

PM7_Total_Energy_ev -3656.58874

PM7_Electronic_Energy_ev -28748.33201

PM7_Dipole_Debye 20.92847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.814

PM7_LUMO_Energy_ev -3.663

PM7_COSMO_Area_square_ang 328.19

PM7_COSMO_Volue_cubic_ang 372

PM7_Electron_Affinity_ev 3.663

PM7_Ionization_Energy_ev 10.814

PM7_Energy_Gap_ev 7.151

PM7_Global_Hardness_ev 3.5755

PM7_Global_Softness_ev 0.27968116347364

PM7_Chemical_Potential_ev -7.2385

PM7_Electronigativity_ev 7.2385

PM7_Back_Donation_Energy_ev -0.893875

PM7_Electrophilicity_ev 7.327070654453922

OPENEYE_Name ~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-~{N}6-piperidin-1-ium-4-yl-1~{H}-pyrazolo[5,4-d]pyrimidine-4,6-diamine

SMILES c1c([nH]nc1Nc2c3cn[nH]c3nc(n2)NC4CC[NH2+]CC4)C

Canonical_SMILES Cc1[nH]nc(c1)Nc1nc(NC2CC[NH2+]CC2)nc2c1cn[nH]2

InChI 1/C14H19N9/c1-8-6-11(22-21-8)18-12-10-7-16-23-13(10)20-14(19-12)17-9-2-4-15-5-3-9/h6-7,9,15H,2-5H2,1H3,(H4,16,17,18,19,20,21,22,23)/p+1/fC14H20N9/h15,17-18,21,23H/q+1

InChI_3D 1S/C14H19N9/c1-8-6-11(22-21-8)18-12-10-7-16-23-13(10)20-14(19-12)17-9-2-4-15-5-3-9/h6-7,9,15H,2-5H2,1H3,(H4,16,17,18,19,20,21,22,23)/p+1

AuxInfo 1/1/N:14,9,10,11,12,1,2,4,13,3,6,7,5,8,21,15,23,22,17,16,19,18,20/E:(2,3)(4,5)/F:m/E:m/rA:43nCCCCCCCCCCCCCCNNNNNNN+NNHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3;s1;s3;;;;s9;s10;s9s10;s4;d2;s5d8;d7s8;d6;s4s18;s5s15;s11s12;s6s7;s8s13;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s19;s20;s21;s22;s23;s21;/rC:-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;-1.3839,-4.7028,0;-2.7156,-3.5907,0;-2.0282,-5.4744,0;-3.3599,-4.3623,0;-1.7309,-3.7649,0;-2.3523,3.6176,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;-1.7787,1.0903,0;-2.4503,1.8374,0;1.8258,-1.8263,0;-3.0195,-5.308,0;0,1,0;-1.7333,-2.0149,0;-.5954,2.8287,0;1.9803,.2786,0;-.952,-4.451,0;-1.0612,-5.0848,0;-3.149,-3.3413,0;-2.5448,-3.1208,0;-1.5941,-5.7225,0;-2.1962,-5.9453,0;-3.7933,-4.6116,0;-3.6815,-3.9794,0;-1.2388,-3.6764,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;-2.9476,1.7861,0;1.9803,-2.3018,0;-3.0173,-5.808,0;.433,1.25,0;-2.1667,-1.7655,0;-3.5118,-5.3951,0;

Duplicates CHEMBL5186873_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186873_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186873_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186873_p7.sdf

Formula	C₁₄H₂₀N₉
MW	314.37
InChIKey	BWMYPJVJYVLPIC-PKRQWFHENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	1.9809
PSA	123.81
MR	92.4382
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	281.23225
PM7_Total_Energy_ev	-3656.58874
PM7_Electronic_Energy_ev	-28748.33201
PM7_Dipole_Debye	20.92847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.814
PM7_LUMO_Energy_ev	-3.663
PM7_COSMO_Area_square_ang	328.19
PM7_COSMO_Volue_cubic_ang	372
PM7_Electron_Affinity_ev	3.663
PM7_Ionization_Energy_ev	10.814
PM7_Energy_Gap_ev	7.151
PM7_Global_Hardness_ev	3.5755
PM7_Global_Softness_ev	0.27968116347364
PM7_Chemical_Potential_ev	-7.2385
PM7_Electronigativity_ev	7.2385
PM7_Back_Donation_Energy_ev	-0.893875
PM7_Electrophilicity_ev	7.327070654453922
OPENEYE_Name	~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-~{N}6-piperidin-1-ium-4-yl-1~{H}-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILES	c1c([nH]nc1Nc2c3cn[nH]c3nc(n2)NC4CC[NH2+]CC4)C
Canonical_SMILES	Cc1[nH]nc(c1)Nc1nc(NC2CC[NH2+]CC2)nc2c1cn[nH]2
InChI	1/C14H19N9/c1-8-6-11(22-21-8)18-12-10-7-16-23-13(10)20-14(19-12)17-9-2-4-15-5-3-9/h6-7,9,15H,2-5H2,1H3,(H4,16,17,18,19,20,21,22,23)/p+1/fC14H20N9/h15,17-18,21,23H/q+1
InChI_3D	1S/C14H19N9/c1-8-6-11(22-21-8)18-12-10-7-16-23-13(10)20-14(19-12)17-9-2-4-15-5-3-9/h6-7,9,15H,2-5H2,1H3,(H4,16,17,18,19,20,21,22,23)/p+1
AuxInfo	1/1/N:14,9,10,11,12,1,2,4,13,3,6,7,5,8,21,15,23,22,17,16,19,18,20/E:(2,3)(4,5)/F:m/E:m/rA:43nCCCCCCCCCCCCCCNNNNNNN+NNHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3;s1;s3;;;;s9;s10;s9s10;s4;d2;s5d8;d7s8;d6;s4s18;s5s15;s11s12;s6s7;s8s13;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s19;s20;s21;s22;s23;s21;/rC:-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;-1.3839,-4.7028,0;-2.7156,-3.5907,0;-2.0282,-5.4744,0;-3.3599,-4.3623,0;-1.7309,-3.7649,0;-2.3523,3.6176,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;-1.7787,1.0903,0;-2.4503,1.8374,0;1.8258,-1.8263,0;-3.0195,-5.308,0;0,1,0;-1.7333,-2.0149,0;-.5954,2.8287,0;1.9803,.2786,0;-.952,-4.451,0;-1.0612,-5.0848,0;-3.149,-3.3413,0;-2.5448,-3.1208,0;-1.5941,-5.7225,0;-2.1962,-5.9453,0;-3.7933,-4.6116,0;-3.6815,-3.9794,0;-1.2388,-3.6764,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;-2.9476,1.7861,0;1.9803,-2.3018,0;-3.0173,-5.808,0;.433,1.25,0;-2.1667,-1.7655,0;-3.5118,-5.3951,0;
Duplicates	CHEMBL5186873_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186873_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186873_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186873_p7.sdf