CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187125 (2529018)

Formula C₁₈H₁₄ClN₅O

MW 351.79

InChIKey JGZIBNHPQKQIBG-QXYMKYIANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 5.3836

PSA 88.85

MR 99.3628

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.76911

PM7_Total_Energy_ev -3891.69269

PM7_Electronic_Energy_ev -28044.36743

PM7_Dipole_Debye 3.65465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.324

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 357.56

PM7_COSMO_Volue_cubic_ang 388.41

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 8.324

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -4.4645

PM7_Electronigativity_ev 4.4645

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 2.58216870708641

OPENEYE_Name ~{N}4-[4-(4-chlorophenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-2,4-diamine

SMILES c1cc(ccc1Nc2c3cc[nH]c3nc(n2)N)Oc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)Oc1ccc(cc1)Nc1nc(N)nc2c1cc[nH]2

InChI 1/C18H14ClN5O/c19-11-1-5-13(6-2-11)25-14-7-3-12(4-8-14)22-17-15-9-10-21-16(15)23-18(20)24-17/h1-10H,(H4,20,21,22,23,24)/f/h21-22H,20H2

InChI_3D 1S/C18H14ClN5O/c19-11-1-5-13(6-2-11)25-14-7-3-12(4-8-14)22-17-15-9-10-21-16(15)23-18(20)24-17/h1-10H,(H4,20,21,22,23,24)

AuxInfo 1/1/N:7,8,1,2,5,6,3,4,9,10,15,12,14,13,11,16,17,18,25,22,21,23,19,20,24/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;s9;s1d2;s3d4;s5d6;s7d8;d11;s11;;s16d18;d17s18;s10s16;s18;s12s17;s13s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s22;s23;/rC:-2.6889,2.6969,0;-3.5564,1.1944,0;-3.5595,3.1995,0;-4.427,1.697,0;-5.0809,5.0746,0;-6.8159,5.0746,0;-5.0809,6.0798,0;-6.8159,6.0798,0;;.592,-.8146,0;-.9578,-.311,0;-2.6918,1.6969,0;-4.4329,2.7021,0;-5.9484,4.5771,0;-5.9484,6.5875,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-4.2081,-2.1939,0;-1.8258,1.1969,0;-5.9484,3.5771,0;-5.9484,7.5875,0;-2.2555,2.9463,0;-3.5557,.6944,0;-3.558,3.6995,0;-4.8592,1.4457,0;-4.6483,4.824,0;-7.2486,4.824,0;-4.6472,6.3285,0;-7.2497,6.3285,0;.1545,.4755,0;1.092,-.8146,0;.1545,-2.1049,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-1.3928,1.4469,0;

Duplicates CHEMBL5187125

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187125.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187125.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187125.sdf

Formula	C₁₈H₁₄ClN₅O
MW	351.79
InChIKey	JGZIBNHPQKQIBG-QXYMKYIANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	5.3836
PSA	88.85
MR	99.3628
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.76911
PM7_Total_Energy_ev	-3891.69269
PM7_Electronic_Energy_ev	-28044.36743
PM7_Dipole_Debye	3.65465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.324
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	357.56
PM7_COSMO_Volue_cubic_ang	388.41
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	8.324
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-4.4645
PM7_Electronigativity_ev	4.4645
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	2.58216870708641
OPENEYE_Name	~{N}4-[4-(4-chlorophenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILES	c1cc(ccc1Nc2c3cc[nH]c3nc(n2)N)Oc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)Oc1ccc(cc1)Nc1nc(N)nc2c1cc[nH]2
InChI	1/C18H14ClN5O/c19-11-1-5-13(6-2-11)25-14-7-3-12(4-8-14)22-17-15-9-10-21-16(15)23-18(20)24-17/h1-10H,(H4,20,21,22,23,24)/f/h21-22H,20H2
InChI_3D	1S/C18H14ClN5O/c19-11-1-5-13(6-2-11)25-14-7-3-12(4-8-14)22-17-15-9-10-21-16(15)23-18(20)24-17/h1-10H,(H4,20,21,22,23,24)
AuxInfo	1/1/N:7,8,1,2,5,6,3,4,9,10,15,12,14,13,11,16,17,18,25,22,21,23,19,20,24/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;s9;s1d2;s3d4;s5d6;s7d8;d11;s11;;s16d18;d17s18;s10s16;s18;s12s17;s13s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s22;s23;/rC:-2.6889,2.6969,0;-3.5564,1.1944,0;-3.5595,3.1995,0;-4.427,1.697,0;-5.0809,5.0746,0;-6.8159,5.0746,0;-5.0809,6.0798,0;-6.8159,6.0798,0;;.592,-.8146,0;-.9578,-.311,0;-2.6918,1.6969,0;-4.4329,2.7021,0;-5.9484,4.5771,0;-5.9484,6.5875,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-4.2081,-2.1939,0;-1.8258,1.1969,0;-5.9484,3.5771,0;-5.9484,7.5875,0;-2.2555,2.9463,0;-3.5557,.6944,0;-3.558,3.6995,0;-4.8592,1.4457,0;-4.6483,4.824,0;-7.2486,4.824,0;-4.6472,6.3285,0;-7.2497,6.3285,0;.1545,.4755,0;1.092,-.8146,0;.1545,-2.1049,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5187125
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187125.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187125.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187125.sdf