CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187459 (2529381)

Formula C₁₉H₁₃N₅O

MW 327.34

InChIKey REEAJCIZAHBQJU-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.43848

PSA 86.62

MR 94.6634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.16514

PM7_Total_Energy_ev -3733.24732

PM7_Electronic_Energy_ev -26448.6012

PM7_Dipole_Debye 7.75756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 349.42

PM7_COSMO_Volue_cubic_ang 379.15

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -4.7685

PM7_Electronigativity_ev 4.7685

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 2.970423546701502

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

SMILES C(#N)c1ccc(cc1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3

Canonical_SMILES N#Cc1ccc(cc1)Oc1ccc(cc1)Nc1ncnc2c1cc[nH]2

InChI 1/C19H13N5O/c20-11-13-1-5-15(6-2-13)25-16-7-3-14(4-8-16)24-19-17-9-10-21-18(17)22-12-23-19/h1-10,12H,(H2,21,22,23,24)/f/h21,24H

InChI_3D 1S/C19H13N5O/c20-11-13-1-5-15(6-2-13)25-16-7-3-14(4-8-16)24-19-17-9-10-21-18(17)22-12-23-19/h1-10,12H,(H2,21,22,23,24)

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13,15,16,17,14,18,19,20,23,21,22,24,25/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;d10;;s1s2d3;s10;s4d5;s6d7;s8d9;d14;s14;t1;d12s18;s12d19;s11s18;s15s19;s16s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;/rC:-9.4215,.8219,0;-7.6909,.8194,0;-8.5584,2.3219,0;-2.6889,2.6969,0;-3.5564,1.1944,0;-6.8204,1.322,0;-7.6879,2.8245,0;-3.5595,3.1995,0;-4.427,1.697,0;;.592,-.8146,0;-2.6938,-1.3168,0;-8.5555,1.3219,0;-.9578,-.311,0;-2.6918,1.6969,0;-6.8145,2.3271,0;-4.4329,2.7021,0;-.9578,-1.3181,0;-1.8258,.1969,0;-10.2876,.3219,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.2989,3.2021,0;-7.6916,.3194,0;-8.9918,2.5713,0;-2.2555,2.9463,0;-3.5557,.6944,0;-6.3881,1.0707,0;-7.6894,3.3245,0;-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;

Duplicates CHEMBL5187459

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187459.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187459.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187459.sdf

Formula	C₁₉H₁₃N₅O
MW	327.34
InChIKey	REEAJCIZAHBQJU-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.43848
PSA	86.62
MR	94.6634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.16514
PM7_Total_Energy_ev	-3733.24732
PM7_Electronic_Energy_ev	-26448.6012
PM7_Dipole_Debye	7.75756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	349.42
PM7_COSMO_Volue_cubic_ang	379.15
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-4.7685
PM7_Electronigativity_ev	4.7685
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	2.970423546701502
OPENEYE_Name	4-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenoxy]benzonitrile
SMILES	C(#N)c1ccc(cc1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3
Canonical_SMILES	N#Cc1ccc(cc1)Oc1ccc(cc1)Nc1ncnc2c1cc[nH]2
InChI	1/C19H13N5O/c20-11-13-1-5-15(6-2-13)25-16-7-3-14(4-8-16)24-19-17-9-10-21-18(17)22-12-23-19/h1-10,12H,(H2,21,22,23,24)/f/h21,24H
InChI_3D	1S/C19H13N5O/c20-11-13-1-5-15(6-2-13)25-16-7-3-14(4-8-16)24-19-17-9-10-21-18(17)22-12-23-19/h1-10,12H,(H2,21,22,23,24)
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13,15,16,17,14,18,19,20,23,21,22,24,25/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;d10;;s1s2d3;s10;s4d5;s6d7;s8d9;d14;s14;t1;d12s18;s12d19;s11s18;s15s19;s16s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;/rC:-9.4215,.8219,0;-7.6909,.8194,0;-8.5584,2.3219,0;-2.6889,2.6969,0;-3.5564,1.1944,0;-6.8204,1.322,0;-7.6879,2.8245,0;-3.5595,3.1995,0;-4.427,1.697,0;;.592,-.8146,0;-2.6938,-1.3168,0;-8.5555,1.3219,0;-.9578,-.311,0;-2.6918,1.6969,0;-6.8145,2.3271,0;-4.4329,2.7021,0;-.9578,-1.3181,0;-1.8258,.1969,0;-10.2876,.3219,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.2989,3.2021,0;-7.6916,.3194,0;-8.9918,2.5713,0;-2.2555,2.9463,0;-3.5557,.6944,0;-6.3881,1.0707,0;-7.6894,3.3245,0;-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;
Duplicates	CHEMBL5187459
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187459.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187459.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187459.sdf