CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102946 (3056)

Formula C₂₀H₁₈N₄O₂

MW 346.39

InChIKey GPLHVUDLDJRIJY-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 3.4913

PSA 97.19

MR 101.663

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.73703

PM7_Total_Energy_ev -4034.12371

PM7_Electronic_Energy_ev -30933.56541

PM7_Dipole_Debye 3.92076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -0.504

PM7_COSMO_Area_square_ang 360.32

PM7_COSMO_Volue_cubic_ang 403.88

PM7_Electron_Affinity_ev 0.504

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -4.4765

PM7_Electronigativity_ev 4.4765

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 2.522221806167401

OPENEYE_Name 3-[4-amino-7-[4-(2-hydroxyethyl)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol

SMILES c1cc(cc(c1)O)c2cn(c3c2c(ncn3)N)c4ccc(cc4)CCO

Canonical_SMILES OCCc1ccc(cc1)n1cc(c2c1ncnc2N)c1cccc(c1)O

InChI 1/C20H18N4O2/c21-19-18-17(14-2-1-3-16(26)10-14)11-24(20(18)23-12-22-19)15-6-4-13(5-7-15)8-9-25/h1-7,10-12,25-26H,8-9H2,(H2,21,22,23)/f/h21H2

InChI_3D 1S/C20H18N4O2/c21-19-18-17(14-2-1-3-16(26)10-14)11-24(20(18)23-12-22-19)15-6-4-13(5-7-15)8-9-25/h1-7,10-12,25-26H,8-9H2,(H2,21,22,23)

AuxInfo 1/1/N:1,2,7,3,4,5,6,19,20,8,9,10,14,12,15,16,13,11,18,17,24,22,21,23,26,25/E:(4,5)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;;s2d8;d9s11s12;s3d4;s5d6;d7s8;d11;s11;s14;s19;d10s17;s10d18;s9s15s17;s18;s16;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s24;s24;s25;s26;/rC:.1777,3.3609,0;-.1272,2.4085,0;-.0486,-4.2874,0;1.6015,-3.7513,0;-.3592,-3.3314,0;1.2909,-2.7953,0;1.1606,3.5713,0;1.5238,1.8747,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;.9301,-4.4925,0;.309,-2.5805,0;1.8387,2.8293,0;-.9578,-1.3181,0;-1.8258,.1969,0;1.2391,-5.4436,0;1.5481,-6.3946,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;2.8165,3.0386,0;1.857,-7.3457,0;-.1579,3.7315,0;-.6161,2.3038,0;-.3827,-4.6594,0;2.0904,-3.856,0;-.8486,-3.2288,0;1.6266,-2.4247,0;1.3131,4.0475,0;1.8578,1.5026,0;1.092,-.8146,0;-3.1265,-1.5674,0;1.7146,-5.2891,0;.7636,-5.5981,0;2.0236,-6.2402,0;1.0725,-6.5491,0;-2.2588,1.4469,0;-1.3928,1.4469,0;2.9704,3.5143,0;2.3461,-7.4497,0;

Duplicates CHEMBL102946

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102946.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102946.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102946.sdf

Formula	C₂₀H₁₈N₄O₂
MW	346.39
InChIKey	GPLHVUDLDJRIJY-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	3.4913
PSA	97.19
MR	101.663
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.73703
PM7_Total_Energy_ev	-4034.12371
PM7_Electronic_Energy_ev	-30933.56541
PM7_Dipole_Debye	3.92076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-0.504
PM7_COSMO_Area_square_ang	360.32
PM7_COSMO_Volue_cubic_ang	403.88
PM7_Electron_Affinity_ev	0.504
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-4.4765
PM7_Electronigativity_ev	4.4765
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	2.522221806167401
OPENEYE_Name	3-[4-amino-7-[4-(2-hydroxyethyl)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
SMILES	c1cc(cc(c1)O)c2cn(c3c2c(ncn3)N)c4ccc(cc4)CCO
Canonical_SMILES	OCCc1ccc(cc1)n1cc(c2c1ncnc2N)c1cccc(c1)O
InChI	1/C20H18N4O2/c21-19-18-17(14-2-1-3-16(26)10-14)11-24(20(18)23-12-22-19)15-6-4-13(5-7-15)8-9-25/h1-7,10-12,25-26H,8-9H2,(H2,21,22,23)/f/h21H2
InChI_3D	1S/C20H18N4O2/c21-19-18-17(14-2-1-3-16(26)10-14)11-24(20(18)23-12-22-19)15-6-4-13(5-7-15)8-9-25/h1-7,10-12,25-26H,8-9H2,(H2,21,22,23)
AuxInfo	1/1/N:1,2,7,3,4,5,6,19,20,8,9,10,14,12,15,16,13,11,18,17,24,22,21,23,26,25/E:(4,5)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;;s2d8;d9s11s12;s3d4;s5d6;d7s8;d11;s11;s14;s19;d10s17;s10d18;s9s15s17;s18;s16;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s24;s24;s25;s26;/rC:.1777,3.3609,0;-.1272,2.4085,0;-.0486,-4.2874,0;1.6015,-3.7513,0;-.3592,-3.3314,0;1.2909,-2.7953,0;1.1606,3.5713,0;1.5238,1.8747,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;.9301,-4.4925,0;.309,-2.5805,0;1.8387,2.8293,0;-.9578,-1.3181,0;-1.8258,.1969,0;1.2391,-5.4436,0;1.5481,-6.3946,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;2.8165,3.0386,0;1.857,-7.3457,0;-.1579,3.7315,0;-.6161,2.3038,0;-.3827,-4.6594,0;2.0904,-3.856,0;-.8486,-3.2288,0;1.6266,-2.4247,0;1.3131,4.0475,0;1.8578,1.5026,0;1.092,-.8146,0;-3.1265,-1.5674,0;1.7146,-5.2891,0;.7636,-5.5981,0;2.0236,-6.2402,0;1.0725,-6.5491,0;-2.2588,1.4469,0;-1.3928,1.4469,0;2.9704,3.5143,0;2.3461,-7.4497,0;
Duplicates	CHEMBL102946
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102946.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102946.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102946.sdf