CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199354_p0 (2542311)

Formula C₂₄H₃₁ClN₆O₃

MW 487

InChIKey VXPYDRUGHLBCON-LELJVTLKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 2.5575

PSA 94.06

MR 143.379

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.40007

PM7_Total_Energy_ev -5634.64592

PM7_Electronic_Energy_ev -50987.38606

PM7_Dipole_Debye 5.9957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.017

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 497.03

PM7_COSMO_Volue_cubic_ang 575.53

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 8.017

PM7_Energy_Gap_ev 7.277

PM7_Global_Hardness_ev 3.6385

PM7_Global_Softness_ev 0.2748385323622372

PM7_Chemical_Potential_ev -4.3785

PM7_Electronigativity_ev 4.3785

PM7_Back_Donation_Energy_ev -0.909625

PM7_Electrophilicity_ev 2.6345007901607804

OPENEYE_Name 1-[4-[5-chloro-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one

SMILES c1cc(ccc1N2CCN(CC2)CCO)Nc3ncc(c(n3)OC4CCN(CC4)C(=O)C=C)Cl

Canonical_SMILES OCCN1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)OC1CCN(CC1)C(=O)C=C)Cl

InChI 1/C24H31ClN6O3/c1-2-22(33)31-9-7-20(8-10-31)34-23-21(25)17-26-24(28-23)27-18-3-5-19(6-4-18)30-13-11-29(12-14-30)15-16-32/h2-6,17,20,32H,1,7-16H2,(H,26,27,28)/f/h27H

InChI_3D 1S/C24H31ClN6O3/c1-2-22(33)31-9-7-20(8-10-31)34-23-21(25)17-26-24(28-23)27-18-3-5-19(6-4-18)30-13-11-29(12-14-30)15-16-32/h2-6,17,20,32H,1,7-16H2,(H,26,27,28)

AuxInfo 1/1/N:11,12,3,4,1,2,14,15,16,17,20,21,18,19,23,24,5,7,6,22,8,13,9,10,34,25,30,26,29,27,28,32,31,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s8;;;d11;s12;;;s14;s15;;;s18;s19;s14s15;;s23;s5d10;d9s10;s6s18s19;s13s16s17;s20s21s23;s7s10;d13;s24;s9s22;s8;s1;s2;s3;s4;s5;s11;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s30;s32;/rC:4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;0,1.0051,0;5.205,-.0101,0;3.4668,1.0001,0;;.8674,-.4976,0;1.7348,1.0051,0;5.2995,-5.311,0;4.6575,-6.0777,0;3.6725,-5.905,0;3.3684,-2.5424,0;1.7387,-3.1374,0;3.7132,-3.4867,0;2.0834,-4.0817,0;6.9356,-.0127,0;6.0639,-1.5126,0;7.8046,-.5178,0;6.9329,-2.0177,0;2.3829,-2.3726,0;8.6721,-2.0253,0;9.5367,-2.5278,0;.8674,1.5126,0;1.7348,0,0;6.0696,-.5126,0;3.0724,-4.2611,0;7.8075,-1.5228,0;2.6023,1.5026,0;3.0304,-6.6716,0;10.4013,-3.0303,0;.8674,-1.4976,0;-.8653,-.5012,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4337,1.2538,0;5.792,-5.3974,0;5.128,-4.8413,0;4.8289,-6.5474,0;3.367,-2.0424,0;3.8607,-2.4547,0;1.3056,-3.3874,0;1.4176,-2.7541,0;4.1454,-3.2354,0;4.0364,-3.8681,0;2.0819,-4.5817,0;1.5909,-4.168,0;6.6147,.3706,0;7.2578,.3696,0;5.8911,-1.9818,0;5.5719,-1.4235,0;7.9761,-.0481,0;8.2971,-.6042,0;7.2517,-2.4029,0;6.6097,-2.3991,0;2.553,-1.9024,0;8.4209,-2.4575,0;8.9234,-1.593,0;9.7879,-2.0955,0;9.2854,-2.9601,0;2.6037,2.0026,0;10.835,-2.7815,0;

Duplicates CHEMBL5199354_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199354_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199354_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199354_p0.sdf

Formula	C₂₄H₃₁ClN₆O₃
MW	487
InChIKey	VXPYDRUGHLBCON-LELJVTLKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	2.5575
PSA	94.06
MR	143.379
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.40007
PM7_Total_Energy_ev	-5634.64592
PM7_Electronic_Energy_ev	-50987.38606
PM7_Dipole_Debye	5.9957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.017
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	497.03
PM7_COSMO_Volue_cubic_ang	575.53
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	8.017
PM7_Energy_Gap_ev	7.277
PM7_Global_Hardness_ev	3.6385
PM7_Global_Softness_ev	0.2748385323622372
PM7_Chemical_Potential_ev	-4.3785
PM7_Electronigativity_ev	4.3785
PM7_Back_Donation_Energy_ev	-0.909625
PM7_Electrophilicity_ev	2.6345007901607804
OPENEYE_Name	1-[4-[5-chloro-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
SMILES	c1cc(ccc1N2CCN(CC2)CCO)Nc3ncc(c(n3)OC4CCN(CC4)C(=O)C=C)Cl
Canonical_SMILES	OCCN1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)OC1CCN(CC1)C(=O)C=C)Cl
InChI	1/C24H31ClN6O3/c1-2-22(33)31-9-7-20(8-10-31)34-23-21(25)17-26-24(28-23)27-18-3-5-19(6-4-18)30-13-11-29(12-14-30)15-16-32/h2-6,17,20,32H,1,7-16H2,(H,26,27,28)/f/h27H
InChI_3D	1S/C24H31ClN6O3/c1-2-22(33)31-9-7-20(8-10-31)34-23-21(25)17-26-24(28-23)27-18-3-5-19(6-4-18)30-13-11-29(12-14-30)15-16-32/h2-6,17,20,32H,1,7-16H2,(H,26,27,28)
AuxInfo	1/1/N:11,12,3,4,1,2,14,15,16,17,20,21,18,19,23,24,5,7,6,22,8,13,9,10,34,25,30,26,29,27,28,32,31,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s8;;;d11;s12;;;s14;s15;;;s18;s19;s14s15;;s23;s5d10;d9s10;s6s18s19;s13s16s17;s20s21s23;s7s10;d13;s24;s9s22;s8;s1;s2;s3;s4;s5;s11;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s30;s32;/rC:4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;0,1.0051,0;5.205,-.0101,0;3.4668,1.0001,0;;.8674,-.4976,0;1.7348,1.0051,0;5.2995,-5.311,0;4.6575,-6.0777,0;3.6725,-5.905,0;3.3684,-2.5424,0;1.7387,-3.1374,0;3.7132,-3.4867,0;2.0834,-4.0817,0;6.9356,-.0127,0;6.0639,-1.5126,0;7.8046,-.5178,0;6.9329,-2.0177,0;2.3829,-2.3726,0;8.6721,-2.0253,0;9.5367,-2.5278,0;.8674,1.5126,0;1.7348,0,0;6.0696,-.5126,0;3.0724,-4.2611,0;7.8075,-1.5228,0;2.6023,1.5026,0;3.0304,-6.6716,0;10.4013,-3.0303,0;.8674,-1.4976,0;-.8653,-.5012,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4337,1.2538,0;5.792,-5.3974,0;5.128,-4.8413,0;4.8289,-6.5474,0;3.367,-2.0424,0;3.8607,-2.4547,0;1.3056,-3.3874,0;1.4176,-2.7541,0;4.1454,-3.2354,0;4.0364,-3.8681,0;2.0819,-4.5817,0;1.5909,-4.168,0;6.6147,.3706,0;7.2578,.3696,0;5.8911,-1.9818,0;5.5719,-1.4235,0;7.9761,-.0481,0;8.2971,-.6042,0;7.2517,-2.4029,0;6.6097,-2.3991,0;2.553,-1.9024,0;8.4209,-2.4575,0;8.9234,-1.593,0;9.7879,-2.0955,0;9.2854,-2.9601,0;2.6037,2.0026,0;10.835,-2.7815,0;
Duplicates	CHEMBL5199354_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199354_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199354_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199354_p0.sdf