CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185704 (2527500)

Formula C₁₃H₁₂N₄O

MW 240.26

InChIKey DJHHJFCJDPLIQB-OENXLSQZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.7831

PSA 62.83

MR 69.9244

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.80939

PM7_Total_Energy_ev -2797.47498

PM7_Electronic_Energy_ev -17623.5691

PM7_Dipole_Debye 2.07081

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.183

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 265.45

PM7_COSMO_Volue_cubic_ang 276.69

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 8.183

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -4.3925

PM7_Electronigativity_ev 4.3925

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 2.545054247460757

OPENEYE_Name ~{N}-(4-methoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1cc(ccc1Nc2c3cc[nH]c3ncn2)OC

Canonical_SMILES COc1ccc(cc1)Nc1ncnc2c1cc[nH]2

InChI 1/C13H12N4O/c1-18-10-4-2-9(3-5-10)17-13-11-6-7-14-12(11)15-8-16-13/h2-8H,1H3,(H2,14,15,16,17)/f/h14,17H

InChI_3D 1S/C13H12N4O/c1-18-10-4-2-9(3-5-10)17-13-11-6-7-14-12(11)15-8-16-13/h2-8H,1H3,(H2,14,15,16,17)

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,9,10,8,11,12,16,14,15,17,18/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;;d7s11;s7d12;s6s11;s9s12;s10s13;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s16;s17;/rC:-2.6889,2.6969,0;-3.5564,1.1944,0;-3.5595,3.1995,0;-4.427,1.697,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.6918,1.6969,0;-4.4329,2.7021,0;-.9578,-1.3181,0;-1.8258,.1969,0;-6.1649,2.7021,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.2989,3.2021,0;-2.2555,2.9463,0;-3.5557,.6944,0;-3.558,3.6995,0;-4.8592,1.4457,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-5.9149,2.2691,0;-6.4149,3.1351,0;-6.5979,2.4521,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5185704

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185704.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185704.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185704.sdf

Formula	C₁₃H₁₂N₄O
MW	240.26
InChIKey	DJHHJFCJDPLIQB-OENXLSQZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.7831
PSA	62.83
MR	69.9244
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.80939
PM7_Total_Energy_ev	-2797.47498
PM7_Electronic_Energy_ev	-17623.5691
PM7_Dipole_Debye	2.07081
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.183
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	265.45
PM7_COSMO_Volue_cubic_ang	276.69
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	8.183
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-4.3925
PM7_Electronigativity_ev	4.3925
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	2.545054247460757
OPENEYE_Name	~{N}-(4-methoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1cc(ccc1Nc2c3cc[nH]c3ncn2)OC
Canonical_SMILES	COc1ccc(cc1)Nc1ncnc2c1cc[nH]2
InChI	1/C13H12N4O/c1-18-10-4-2-9(3-5-10)17-13-11-6-7-14-12(11)15-8-16-13/h2-8H,1H3,(H2,14,15,16,17)/f/h14,17H
InChI_3D	1S/C13H12N4O/c1-18-10-4-2-9(3-5-10)17-13-11-6-7-14-12(11)15-8-16-13/h2-8H,1H3,(H2,14,15,16,17)
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,9,10,8,11,12,16,14,15,17,18/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;;d7s11;s7d12;s6s11;s9s12;s10s13;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s16;s17;/rC:-2.6889,2.6969,0;-3.5564,1.1944,0;-3.5595,3.1995,0;-4.427,1.697,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.6918,1.6969,0;-4.4329,2.7021,0;-.9578,-1.3181,0;-1.8258,.1969,0;-6.1649,2.7021,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.2989,3.2021,0;-2.2555,2.9463,0;-3.5557,.6944,0;-3.558,3.6995,0;-4.8592,1.4457,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-5.9149,2.2691,0;-6.4149,3.1351,0;-6.5979,2.4521,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5185704
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185704.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185704.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185704.sdf