CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193488 (2535985)

Formula C₁₉H₁₆N₄O₂

MW 332.36

InChIKey BDYNACMDWPBSRV-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 4.5754

PSA 72.06

MR 96.4404

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.91722

PM7_Total_Energy_ev -3883.11489

PM7_Electronic_Energy_ev -27933.6862

PM7_Dipole_Debye 4.12068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.323

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 354

PM7_COSMO_Volue_cubic_ang 382.83

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 8.323

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -4.5205

PM7_Electronigativity_ev 4.5205

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 2.6870375082182774

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

SMILES c1cc(ccc1Nc2c3cc[nH]c3ncn2)Oc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)Oc1ccc(cc1)Nc1ncnc2c1cc[nH]2

InChI 1/C19H16N4O2/c1-24-14-6-8-16(9-7-14)25-15-4-2-13(3-5-15)23-19-17-10-11-20-18(17)21-12-22-19/h2-12H,1H3,(H2,20,21,22,23)/f/h20,23H

InChI_3D 1S/C19H16N4O2/c1-24-14-6-8-16(9-7-14)25-15-4-2-13(3-5-15)23-19-17-10-11-20-18(17)21-12-22-19/h2-12H,1H3,(H2,20,21,22,23)

AuxInfo 1/1/N:19,1,2,3,4,7,8,5,6,9,10,11,13,16,14,15,12,17,18,22,20,21,23,25,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s9;s1d2;s3d4;s5d6;s7d8;d12;s12;;d11s17;s11d18;s10s17;s13s18;s14s15;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;s23;/rC:-3.5564,1.1944,0;-2.6889,2.6969,0;-4.427,1.697,0;-3.5595,3.1995,0;-6.8116,2.0771,0;-7.6791,3.5796,0;-7.6821,1.5745,0;-8.5496,3.077,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.6918,1.6969,0;-4.4329,2.7021,0;-6.8145,3.0771,0;-8.5555,2.0719,0;-.9578,-1.3181,0;-1.8258,.1969,0;-9.4215,.5719,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.9484,3.5771,0;-9.4215,1.5719,0;-3.5557,.6944,0;-2.2555,2.9463,0;-4.8592,1.4457,0;-3.558,3.6995,0;-6.3782,1.8277,0;-7.6783,4.0796,0;-7.6806,1.0745,0;-8.9819,3.3283,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-8.9215,.5719,0;-9.9215,.5719,0;-9.4215,.0719,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5193488

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193488.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193488.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193488.sdf

Formula	C₁₉H₁₆N₄O₂
MW	332.36
InChIKey	BDYNACMDWPBSRV-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	4.5754
PSA	72.06
MR	96.4404
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.91722
PM7_Total_Energy_ev	-3883.11489
PM7_Electronic_Energy_ev	-27933.6862
PM7_Dipole_Debye	4.12068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.323
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	354
PM7_COSMO_Volue_cubic_ang	382.83
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	8.323
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-4.5205
PM7_Electronigativity_ev	4.5205
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	2.6870375082182774
OPENEYE_Name	~{N}-[4-(4-methoxyphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1cc(ccc1Nc2c3cc[nH]c3ncn2)Oc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)Oc1ccc(cc1)Nc1ncnc2c1cc[nH]2
InChI	1/C19H16N4O2/c1-24-14-6-8-16(9-7-14)25-15-4-2-13(3-5-15)23-19-17-10-11-20-18(17)21-12-22-19/h2-12H,1H3,(H2,20,21,22,23)/f/h20,23H
InChI_3D	1S/C19H16N4O2/c1-24-14-6-8-16(9-7-14)25-15-4-2-13(3-5-15)23-19-17-10-11-20-18(17)21-12-22-19/h2-12H,1H3,(H2,20,21,22,23)
AuxInfo	1/1/N:19,1,2,3,4,7,8,5,6,9,10,11,13,16,14,15,12,17,18,22,20,21,23,25,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s9;s1d2;s3d4;s5d6;s7d8;d12;s12;;d11s17;s11d18;s10s17;s13s18;s14s15;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;s23;/rC:-3.5564,1.1944,0;-2.6889,2.6969,0;-4.427,1.697,0;-3.5595,3.1995,0;-6.8116,2.0771,0;-7.6791,3.5796,0;-7.6821,1.5745,0;-8.5496,3.077,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.6918,1.6969,0;-4.4329,2.7021,0;-6.8145,3.0771,0;-8.5555,2.0719,0;-.9578,-1.3181,0;-1.8258,.1969,0;-9.4215,.5719,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.9484,3.5771,0;-9.4215,1.5719,0;-3.5557,.6944,0;-2.2555,2.9463,0;-4.8592,1.4457,0;-3.558,3.6995,0;-6.3782,1.8277,0;-7.6783,4.0796,0;-7.6806,1.0745,0;-8.9819,3.3283,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-8.9215,.5719,0;-9.9215,.5719,0;-9.4215,.0719,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5193488
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193488.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193488.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193488.sdf