CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198544 (2541467)

Formula C₁₈H₁₄N₄O

MW 302.33

InChIKey QZBWRRCYSQGONG-YGZLFCMANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

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 2.89

logP 4.5668

PSA 62.83

MR 89.9484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.61583

PM7_Total_Energy_ev -3438.24528

PM7_Electronic_Energy_ev -24126.69216

PM7_Dipole_Debye 3.42204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 324.42

PM7_COSMO_Volue_cubic_ang 350.5

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -4.5575

PM7_Electronigativity_ev 4.5575

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 2.7169138325703073

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

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

Canonical_SMILES c1ccc(cc1)Oc1ccc(cc1)Nc1ncnc2c1cc[nH]2

InChI 1/C18H14N4O/c1-2-4-14(5-3-1)23-15-8-6-13(7-9-15)22-18-16-10-11-19-17(16)20-12-21-18/h1-12H,(H2,19,20,21,22)/f/h19,22H

InChI_3D 1S/C18H14N4O/c1-2-4-14(5-3-1)23-15-8-6-13(7-9-15)22-18-16-10-11-19-17(16)20-12-21-18/h1-12H,(H2,19,20,21,22)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,10,11,12,14,15,16,13,17,18,21,19,20,22,23/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;s10;s4d5;d6s7;s8d9;d13;s13;d12s17;s12d18;s11s17;s14s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;/rC:-8.5555,1.3219,0;-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;-.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;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.2989,3.2021,0;-8.9885,1.0719,0;-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 CHEMBL5198544

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198544.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198544.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198544.sdf

Formula	C₁₈H₁₄N₄O
MW	302.33
InChIKey	QZBWRRCYSQGONG-YGZLFCMANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
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	2.89
logP	4.5668
PSA	62.83
MR	89.9484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.61583
PM7_Total_Energy_ev	-3438.24528
PM7_Electronic_Energy_ev	-24126.69216
PM7_Dipole_Debye	3.42204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	324.42
PM7_COSMO_Volue_cubic_ang	350.5
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-4.5575
PM7_Electronigativity_ev	4.5575
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	2.7169138325703073
OPENEYE_Name	~{N}-(4-phenoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1ccc(cc1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3
Canonical_SMILES	c1ccc(cc1)Oc1ccc(cc1)Nc1ncnc2c1cc[nH]2
InChI	1/C18H14N4O/c1-2-4-14(5-3-1)23-15-8-6-13(7-9-15)22-18-16-10-11-19-17(16)20-12-21-18/h1-12H,(H2,19,20,21,22)/f/h19,22H
InChI_3D	1S/C18H14N4O/c1-2-4-14(5-3-1)23-15-8-6-13(7-9-15)22-18-16-10-11-19-17(16)20-12-21-18/h1-12H,(H2,19,20,21,22)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,10,11,12,14,15,16,13,17,18,21,19,20,22,23/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;s10;s4d5;d6s7;s8d9;d13;s13;d12s17;s12d18;s11s17;s14s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;/rC:-8.5555,1.3219,0;-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;-.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;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.2989,3.2021,0;-8.9885,1.0719,0;-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	CHEMBL5198544
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198544.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198544.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198544.sdf