CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190678 (2532923)

Formula C₁₁H₉N₅O

MW 227.23

InChIKey CYVMHRGKORJQSK-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 1.8751

PSA 86.72

MR 63.2504

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.56416

PM7_Total_Energy_ev -2697.07909

PM7_Electronic_Energy_ev -16085.44204

PM7_Dipole_Debye 1.23104

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -1.032

PM7_COSMO_Area_square_ang 241.92

PM7_COSMO_Volue_cubic_ang 252.13

PM7_Electron_Affinity_ev 1.032

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 3.0746822033898304

OPENEYE_Name 4-(1~{H}-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenol

SMILES c1cc(ccc1Nc2c3cn[nH]c3ncn2)O

Canonical_SMILES Oc1ccc(cc1)Nc1ncnc2c1cn[nH]2

InChI 1/C11H9N5O/c17-8-3-1-7(2-4-8)15-10-9-5-14-16-11(9)13-6-12-10/h1-6,17H,(H2,12,13,14,15,16)/f/h15-16H

InChI_3D 1S/C11H9N5O/c17-8-3-1-7(2-4-8)15-10-9-5-14-16-11(9)13-6-12-10/h1-6,17H,(H2,12,13,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,11,10,14,13,12,16,15,17/E:(1,2)(3,4)/F:m/E:m/rA:26nCCCCCCCCCCCNNNNNOHHHHHHHHH/rB:;d1;s2;;;s5;s1d2;s3d4;d7;s7;d5;d6s10;s6d11;s10s12;s8s11;s9;s1;s2;s3;s4;s5;s6;s15;s16;s17;/rC:-.8631,2.5,0;-1.7306,.9975,0;-1.7337,3.0026,0;-2.6012,1.5001,0;1.8258,-.1969,0;-.868,-1.5137,0;.868,-.5079,0;-.866,1.5,0;-2.6071,2.5052,0;.868,-1.515,0;;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-3.4731,3.0052,0;-.4297,2.7494,0;-1.7299,.4975,0;-1.7322,3.5026,0;-3.0334,1.2488,0;1.9803,.2786,0;-1.3007,-1.7643,0;1.9803,-2.3018,0;.433,1.25,0;-3.4731,3.5052,0;

Duplicates CHEMBL5190678

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190678.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190678.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190678.sdf

Formula	C₁₁H₉N₅O
MW	227.23
InChIKey	CYVMHRGKORJQSK-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	1.8751
PSA	86.72
MR	63.2504
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.56416
PM7_Total_Energy_ev	-2697.07909
PM7_Electronic_Energy_ev	-16085.44204
PM7_Dipole_Debye	1.23104
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-1.032
PM7_COSMO_Area_square_ang	241.92
PM7_COSMO_Volue_cubic_ang	252.13
PM7_Electron_Affinity_ev	1.032
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	3.0746822033898304
OPENEYE_Name	4-(1~{H}-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenol
SMILES	c1cc(ccc1Nc2c3cn[nH]c3ncn2)O
Canonical_SMILES	Oc1ccc(cc1)Nc1ncnc2c1cn[nH]2
InChI	1/C11H9N5O/c17-8-3-1-7(2-4-8)15-10-9-5-14-16-11(9)13-6-12-10/h1-6,17H,(H2,12,13,14,15,16)/f/h15-16H
InChI_3D	1S/C11H9N5O/c17-8-3-1-7(2-4-8)15-10-9-5-14-16-11(9)13-6-12-10/h1-6,17H,(H2,12,13,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,11,10,14,13,12,16,15,17/E:(1,2)(3,4)/F:m/E:m/rA:26nCCCCCCCCCCCNNNNNOHHHHHHHHH/rB:;d1;s2;;;s5;s1d2;s3d4;d7;s7;d5;d6s10;s6d11;s10s12;s8s11;s9;s1;s2;s3;s4;s5;s6;s15;s16;s17;/rC:-.8631,2.5,0;-1.7306,.9975,0;-1.7337,3.0026,0;-2.6012,1.5001,0;1.8258,-.1969,0;-.868,-1.5137,0;.868,-.5079,0;-.866,1.5,0;-2.6071,2.5052,0;.868,-1.515,0;;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-3.4731,3.0052,0;-.4297,2.7494,0;-1.7299,.4975,0;-1.7322,3.5026,0;-3.0334,1.2488,0;1.9803,.2786,0;-1.3007,-1.7643,0;1.9803,-2.3018,0;.433,1.25,0;-3.4731,3.5052,0;
Duplicates	CHEMBL5190678
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190678.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190678.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190678.sdf