CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07584_t1 (7050)

Formula C₁₅H₁₃N₇

MW 291.31

InChIKey OKGCSZUKOGMZAL-AWMDRGOZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.868

PSA 95.17

MR 83.7751

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.93225

PM7_Total_Energy_ev -3319.26083

PM7_Electronic_Energy_ev -23882.01046

PM7_Dipole_Debye 7.00129

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.274

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 302.98

PM7_COSMO_Volue_cubic_ang 327.86

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 8.274

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -4.476

PM7_Electronigativity_ev 4.476

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 2.637516587677725

OPENEYE_Name ~{N}-[2-(5-methyl-1~{H}-1,2,4-triazol-3-yl)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1ccc(c(c1)c2n[nH]c(n2)C)Nc3c4cc[nH]c4ncn3

Canonical_SMILES Cc1[nH]nc(n1)c1ccccc1Nc1ncnc2c1cc[nH]2

InChI 1/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)/f/h16,20-21H

InChI_3D 1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,14,9,8,10,11,12,13,20,16,17,21,22,19,18/F:m/rA:35nCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s5;d3;d4s9;d8;s8;s9;;s14;d7s11;s7d12;d13;s14s18;s6s11;s13d14;s10s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s19;s20;s22;/rC:-4.4329,2.7021,0;-4.4358,1.7021,0;-3.5683,3.2046,0;-3.5653,1.1995,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.6978,2.702,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-1.8332,3.2046,0;-.7549,4.4104,0;-.3523,5.3258,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-.9175,2.7988,0;-.2481,3.5479,0;0,-1.6294,0;-1.7327,4.201,0;-1.8258,1.1969,0;-4.8659,2.9521,0;-4.8692,1.4527,0;-3.569,3.7046,0;-3.5667,.6995,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;.1053,5.1245,0;-.81,5.5271,0;-.1511,5.7835,0;.2494,3.4984,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates DB07584_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07584_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07584_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07584_t1.sdf

Formula	C₁₅H₁₃N₇
MW	291.31
InChIKey	OKGCSZUKOGMZAL-AWMDRGOZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.868
PSA	95.17
MR	83.7751
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.93225
PM7_Total_Energy_ev	-3319.26083
PM7_Electronic_Energy_ev	-23882.01046
PM7_Dipole_Debye	7.00129
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.274
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	302.98
PM7_COSMO_Volue_cubic_ang	327.86
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	8.274
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-4.476
PM7_Electronigativity_ev	4.476
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	2.637516587677725
OPENEYE_Name	~{N}-[2-(5-methyl-1~{H}-1,2,4-triazol-3-yl)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1ccc(c(c1)c2n[nH]c(n2)C)Nc3c4cc[nH]c4ncn3
Canonical_SMILES	Cc1[nH]nc(n1)c1ccccc1Nc1ncnc2c1cc[nH]2
InChI	1/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)/f/h16,20-21H
InChI_3D	1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,14,9,8,10,11,12,13,20,16,17,21,22,19,18/F:m/rA:35nCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s5;d3;d4s9;d8;s8;s9;;s14;d7s11;s7d12;d13;s14s18;s6s11;s13d14;s10s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s19;s20;s22;/rC:-4.4329,2.7021,0;-4.4358,1.7021,0;-3.5683,3.2046,0;-3.5653,1.1995,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.6978,2.702,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-1.8332,3.2046,0;-.7549,4.4104,0;-.3523,5.3258,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-.9175,2.7988,0;-.2481,3.5479,0;0,-1.6294,0;-1.7327,4.201,0;-1.8258,1.1969,0;-4.8659,2.9521,0;-4.8692,1.4527,0;-3.569,3.7046,0;-3.5667,.6995,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;.1053,5.1245,0;-.81,5.5271,0;-.1511,5.7835,0;.2494,3.4984,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	DB07584_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07584_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07584_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07584_t1.sdf