CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185333_p0 (2527110)

Formula C₂₃H₂₅FN₆O₂

MW 436.49

InChIKey QOTOLYJLZGPXEV-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.2363

PSA 75.64

MR 126.144

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.37239

PM7_Total_Energy_ev -5333.00334

PM7_Electronic_Energy_ev -44299.45806

PM7_Dipole_Debye 3.05493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 447.72

PM7_COSMO_Volue_cubic_ang 507.19

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 7.69

PM7_Global_Hardness_ev 3.845

PM7_Global_Softness_ev 0.26007802340702213

PM7_Chemical_Potential_ev -4.883

PM7_Electronigativity_ev 4.883

PM7_Back_Donation_Energy_ev -0.96125

PM7_Electrophilicity_ev 3.1006097529258776

OPENEYE_Name 4-(1,3-benzodioxol-5-yl)-~{N}-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridyl]-5-fluoro-pyrimidin-2-amine

SMILES c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)CN5CCN(CC5)CC)F)OCO2

Canonical_SMILES CCN1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCO2)F

InChI 1/C23H25FN6O2/c1-2-29-7-9-30(10-8-29)14-16-3-6-21(25-12-16)27-23-26-13-18(24)22(28-23)17-4-5-19-20(11-17)32-15-31-19/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,25,26,27,28)/f/h27H

InChI_3D 1S/C23H25FN6O2/c1-2-29-7-9-30(10-8-29)14-16-3-6-21(25-12-16)27-23-26-13-18(24)22(28-23)17-4-5-19-20(11-17)32-15-31-19/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,25,26,27,28)

AuxInfo 1/1/N:21,23,2,1,3,4,18,19,16,17,5,6,7,22,20,9,8,12,10,11,14,13,15,32,24,25,29,26,28,27,30,31/E:(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;;;s16;s17;;;s9;s21;s6d14;s7d15;d13s15;s16s17s22;s18s19s23;s14s15;s10s20;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s29;/rC:-2.579,-1.5092,0;;-2.5687,-2.5148,0;-.8675,.4975,0;-4.3153,-1.5167,0;.8675,1.5027,0;-4.3343,1.4875,0;-3.4523,-1.0101,0;.8675,.4975,0;-3.4404,-3.0164,0;-4.3148,-2.5167,0;-4.3284,.4824,0;-3.4582,-.0102,0;-.8675,1.5027,0;-2.5995,1.4976,0;3.4635,-.0039,0;2.5939,-1.505,0;4.3332,-.5077,0;3.4636,-2.0088,0;-4.6465,-4.1122,0;6.0681,-2.5151,0;1.7328,-.0038,0;5.2028,-2.0139,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;2.5981,-.505,0;4.3375,-1.5126,0;-1.735,2.0001,0;-3.6456,-4.0023,0;-5.0603,-3.1939,0;-5.1908,-.0239,0;-2.1479,-1.256,0;0,-.5,0;-2.1346,-2.7629,0;-1.3001,.2469,0;-4.7492,-1.2684,0;1.3012,1.7514,0;-4.7695,1.7337,0;3.1419,.379,0;3.7851,.379,0;2.4218,-1.9744,0;2.1018,-1.4166,0;4.504,-.0378,0;4.8258,-.5933,0;3.783,-2.3935,0;3.1409,-2.3907,0;-4.5404,-4.6007,0;-5.1214,-4.2688,0;6.3187,-2.0825,0;5.8175,-2.9478,0;6.5008,-2.7658,0;1.9834,.4289,0;1.4822,-.4364,0;4.9522,-2.4465,0;5.4534,-1.5812,0;-1.7365,2.5001,0;

Duplicates CHEMBL5185333_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185333_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185333_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185333_p0.sdf

Formula	C₂₃H₂₅FN₆O₂
MW	436.49
InChIKey	QOTOLYJLZGPXEV-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.2363
PSA	75.64
MR	126.144
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.37239
PM7_Total_Energy_ev	-5333.00334
PM7_Electronic_Energy_ev	-44299.45806
PM7_Dipole_Debye	3.05493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	447.72
PM7_COSMO_Volue_cubic_ang	507.19
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	7.69
PM7_Global_Hardness_ev	3.845
PM7_Global_Softness_ev	0.26007802340702213
PM7_Chemical_Potential_ev	-4.883
PM7_Electronigativity_ev	4.883
PM7_Back_Donation_Energy_ev	-0.96125
PM7_Electrophilicity_ev	3.1006097529258776
OPENEYE_Name	4-(1,3-benzodioxol-5-yl)-~{N}-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridyl]-5-fluoro-pyrimidin-2-amine
SMILES	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)CN5CCN(CC5)CC)F)OCO2
Canonical_SMILES	CCN1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCO2)F
InChI	1/C23H25FN6O2/c1-2-29-7-9-30(10-8-29)14-16-3-6-21(25-12-16)27-23-26-13-18(24)22(28-23)17-4-5-19-20(11-17)32-15-31-19/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,25,26,27,28)/f/h27H
InChI_3D	1S/C23H25FN6O2/c1-2-29-7-9-30(10-8-29)14-16-3-6-21(25-12-16)27-23-26-13-18(24)22(28-23)17-4-5-19-20(11-17)32-15-31-19/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,25,26,27,28)
AuxInfo	1/1/N:21,23,2,1,3,4,18,19,16,17,5,6,7,22,20,9,8,12,10,11,14,13,15,32,24,25,29,26,28,27,30,31/E:(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;;;s16;s17;;;s9;s21;s6d14;s7d15;d13s15;s16s17s22;s18s19s23;s14s15;s10s20;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s29;/rC:-2.579,-1.5092,0;;-2.5687,-2.5148,0;-.8675,.4975,0;-4.3153,-1.5167,0;.8675,1.5027,0;-4.3343,1.4875,0;-3.4523,-1.0101,0;.8675,.4975,0;-3.4404,-3.0164,0;-4.3148,-2.5167,0;-4.3284,.4824,0;-3.4582,-.0102,0;-.8675,1.5027,0;-2.5995,1.4976,0;3.4635,-.0039,0;2.5939,-1.505,0;4.3332,-.5077,0;3.4636,-2.0088,0;-4.6465,-4.1122,0;6.0681,-2.5151,0;1.7328,-.0038,0;5.2028,-2.0139,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;2.5981,-.505,0;4.3375,-1.5126,0;-1.735,2.0001,0;-3.6456,-4.0023,0;-5.0603,-3.1939,0;-5.1908,-.0239,0;-2.1479,-1.256,0;0,-.5,0;-2.1346,-2.7629,0;-1.3001,.2469,0;-4.7492,-1.2684,0;1.3012,1.7514,0;-4.7695,1.7337,0;3.1419,.379,0;3.7851,.379,0;2.4218,-1.9744,0;2.1018,-1.4166,0;4.504,-.0378,0;4.8258,-.5933,0;3.783,-2.3935,0;3.1409,-2.3907,0;-4.5404,-4.6007,0;-5.1214,-4.2688,0;6.3187,-2.0825,0;5.8175,-2.9478,0;6.5008,-2.7658,0;1.9834,.4289,0;1.4822,-.4364,0;4.9522,-2.4465,0;5.4534,-1.5812,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5185333_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185333_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185333_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185333_p0.sdf