CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105056_p0 (5257)

Formula C₂₃H₂₅N₅O₂

MW 403.48

InChIKey LRSZQKQTVQFILF-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 3.4231

PSA 100.43

MR 118.98

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.8259

PM7_Total_Energy_ev -4683.08986

PM7_Electronic_Energy_ev -38478.49398

PM7_Dipole_Debye 2.34679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.5

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 432.96

PM7_COSMO_Volue_cubic_ang 488.15

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 8.5

PM7_Energy_Gap_ev 7.933

PM7_Global_Hardness_ev 3.9665

PM7_Global_Softness_ev 0.25211143325349805

PM7_Chemical_Potential_ev -4.5335

PM7_Electronigativity_ev 4.5335

PM7_Back_Donation_Energy_ev -0.991625

PM7_Electrophilicity_ev 2.590775526282617

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

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

Canonical_SMILES OCCN(CCc1ccc(cc1)n1cc(c2c1ncnc2N)c1cccc(c1)O)C

InChI 1/C23H25N5O2/c1-27(11-12-29)10-9-16-5-7-18(8-6-16)28-14-20(17-3-2-4-19(30)13-17)21-22(24)25-15-26-23(21)28/h2-8,13-15,29-30H,9-12H2,1H3,(H2,24,25,26)/f/h24H2

InChI_3D 1S/C23H25N5O2/c1-27(11-12-29)10-9-16-5-7-18(8-6-16)28-14-20(17-3-2-4-19(30)13-17)21-22(24)25-15-26-23(21)28/h2-8,13-15,29-30H,9-12H2,1H3,(H2,24,25,26)

AuxInfo 1/1/N:19,1,2,7,3,4,5,6,20,21,22,23,8,9,10,14,12,15,16,13,11,18,17,27,25,24,28,26,30,29/E:(5,6)(7,8)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;;s2d8;d9s11s12;s3d4;s5d6;d7s8;d11;s11;;s14;s20;;s22;d10s17;s10d18;s9s15s17;s18;s19s21s22;s16;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s27;s29;s30;/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;1.1879,-8.0888,0;1.2391,-5.4436,0;1.5481,-6.3946,0;2.8352,-7.5537,0;3.8133,-7.7616,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;1.857,-7.3457,0;2.8165,3.0386,0;4.7915,-7.9696,0;-.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;1.5594,-8.4234,0;.8163,-7.7542,0;.8533,-8.4604,0;1.7146,-5.2891,0;.7636,-5.5981,0;2.0236,-6.2402,0;1.0725,-6.5491,0;2.7312,-8.0427,0;2.9392,-7.0646,0;3.9173,-7.2726,0;3.7093,-8.2507,0;-2.2588,1.4469,0;-1.3928,1.4469,0;2.9704,3.5143,0;5.126,-7.598,0;

Duplicates CHEMBL105056_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105056_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105056_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105056_p0.sdf

Formula	C₂₃H₂₅N₅O₂
MW	403.48
InChIKey	LRSZQKQTVQFILF-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	3.4231
PSA	100.43
MR	118.98
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.8259
PM7_Total_Energy_ev	-4683.08986
PM7_Electronic_Energy_ev	-38478.49398
PM7_Dipole_Debye	2.34679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.5
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	432.96
PM7_COSMO_Volue_cubic_ang	488.15
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	8.5
PM7_Energy_Gap_ev	7.933
PM7_Global_Hardness_ev	3.9665
PM7_Global_Softness_ev	0.25211143325349805
PM7_Chemical_Potential_ev	-4.5335
PM7_Electronigativity_ev	4.5335
PM7_Back_Donation_Energy_ev	-0.991625
PM7_Electrophilicity_ev	2.590775526282617
OPENEYE_Name	3-[4-amino-7-[4-[2-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
SMILES	c1cc(cc(c1)O)c2cn(c3c2c(ncn3)N)c4ccc(cc4)CCN(C)CCO
Canonical_SMILES	OCCN(CCc1ccc(cc1)n1cc(c2c1ncnc2N)c1cccc(c1)O)C
InChI	1/C23H25N5O2/c1-27(11-12-29)10-9-16-5-7-18(8-6-16)28-14-20(17-3-2-4-19(30)13-17)21-22(24)25-15-26-23(21)28/h2-8,13-15,29-30H,9-12H2,1H3,(H2,24,25,26)/f/h24H2
InChI_3D	1S/C23H25N5O2/c1-27(11-12-29)10-9-16-5-7-18(8-6-16)28-14-20(17-3-2-4-19(30)13-17)21-22(24)25-15-26-23(21)28/h2-8,13-15,29-30H,9-12H2,1H3,(H2,24,25,26)
AuxInfo	1/1/N:19,1,2,7,3,4,5,6,20,21,22,23,8,9,10,14,12,15,16,13,11,18,17,27,25,24,28,26,30,29/E:(5,6)(7,8)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;;s2d8;d9s11s12;s3d4;s5d6;d7s8;d11;s11;;s14;s20;;s22;d10s17;s10d18;s9s15s17;s18;s19s21s22;s16;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s27;s29;s30;/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;1.1879,-8.0888,0;1.2391,-5.4436,0;1.5481,-6.3946,0;2.8352,-7.5537,0;3.8133,-7.7616,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;1.857,-7.3457,0;2.8165,3.0386,0;4.7915,-7.9696,0;-.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;1.5594,-8.4234,0;.8163,-7.7542,0;.8533,-8.4604,0;1.7146,-5.2891,0;.7636,-5.5981,0;2.0236,-6.2402,0;1.0725,-6.5491,0;2.7312,-8.0427,0;2.9392,-7.0646,0;3.9173,-7.2726,0;3.7093,-8.2507,0;-2.2588,1.4469,0;-1.3928,1.4469,0;2.9704,3.5143,0;5.126,-7.598,0;
Duplicates	CHEMBL105056_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105056_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105056_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105056_p0.sdf