CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186693 (2528564)

Formula C₁₂H₁₀N₄O

MW 226.24

InChIKey VDGQSIQORKRCOJ-JHVZOGCYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 2.4801

PSA 73.83

MR 65.4554

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.32036

PM7_Total_Energy_ev -2647.97751

PM7_Electronic_Energy_ev -16015.95651

PM7_Dipole_Debye 2.84395

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.325

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 245.88

PM7_COSMO_Volue_cubic_ang 255.37

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.325

PM7_Energy_Gap_ev 7.639

PM7_Global_Hardness_ev 3.8195

PM7_Global_Softness_ev 0.26181437360911114

PM7_Chemical_Potential_ev -4.5055

PM7_Electronigativity_ev 4.5055

PM7_Back_Donation_Energy_ev -0.954875

PM7_Electrophilicity_ev 2.6573543984814765

OPENEYE_Name 4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenol

SMILES c1cc(ccc1Nc2c3cc[nH]c3ncn2)O

Canonical_SMILES Oc1ccc(cc1)Nc1ncnc2c1cc[nH]2

InChI 1/C12H10N4O/c17-9-3-1-8(2-4-9)16-12-10-5-6-13-11(10)14-7-15-12/h1-7,17H,(H2,13,14,15,16)/f/h13,16H

InChI_3D 1S/C12H10N4O/c17-9-3-1-8(2-4-9)16-12-10-5-6-13-11(10)14-7-15-12/h1-7,17H,(H2,13,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,10,8,11,12,15,13,14,16,17/E:(1,2)(3,4)/F:m/E:m/rA:27nCCCCCCCCCCCCNNNNOHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;d7s11;s7d12;s6s11;s9s12;s10;s1;s2;s3;s4;s5;s6;s7;s15;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;-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;.1545,-2.1049,0;-1.3928,1.4469,0;-5.2989,3.7021,0;

Duplicates CHEMBL5186693

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186693.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186693.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186693.sdf

Formula	C₁₂H₁₀N₄O
MW	226.24
InChIKey	VDGQSIQORKRCOJ-JHVZOGCYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	2.4801
PSA	73.83
MR	65.4554
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.32036
PM7_Total_Energy_ev	-2647.97751
PM7_Electronic_Energy_ev	-16015.95651
PM7_Dipole_Debye	2.84395
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.325
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	245.88
PM7_COSMO_Volue_cubic_ang	255.37
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.325
PM7_Energy_Gap_ev	7.639
PM7_Global_Hardness_ev	3.8195
PM7_Global_Softness_ev	0.26181437360911114
PM7_Chemical_Potential_ev	-4.5055
PM7_Electronigativity_ev	4.5055
PM7_Back_Donation_Energy_ev	-0.954875
PM7_Electrophilicity_ev	2.6573543984814765
OPENEYE_Name	4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenol
SMILES	c1cc(ccc1Nc2c3cc[nH]c3ncn2)O
Canonical_SMILES	Oc1ccc(cc1)Nc1ncnc2c1cc[nH]2
InChI	1/C12H10N4O/c17-9-3-1-8(2-4-9)16-12-10-5-6-13-11(10)14-7-15-12/h1-7,17H,(H2,13,14,15,16)/f/h13,16H
InChI_3D	1S/C12H10N4O/c17-9-3-1-8(2-4-9)16-12-10-5-6-13-11(10)14-7-15-12/h1-7,17H,(H2,13,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,10,8,11,12,15,13,14,16,17/E:(1,2)(3,4)/F:m/E:m/rA:27nCCCCCCCCCCCCNNNNOHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;d7s11;s7d12;s6s11;s9s12;s10;s1;s2;s3;s4;s5;s6;s7;s15;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;-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;.1545,-2.1049,0;-1.3928,1.4469,0;-5.2989,3.7021,0;
Duplicates	CHEMBL5186693
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186693.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186693.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186693.sdf