CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199354_p7 (2542312)

Formula C₂₄H₃₂ClN₆O₃

MW 488.01

InChIKey VXPYDRUGHLBCON-BMDNMCRNNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 2.7717

PSA 95.26

MR 144.341

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.65605

PM7_Total_Energy_ev -5641.55354

PM7_Electronic_Energy_ev -51297.07252

PM7_Dipole_Debye 30.31586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.604

PM7_LUMO_Energy_ev -4.177

PM7_COSMO_Area_square_ang 501.03

PM7_COSMO_Volue_cubic_ang 581.23

PM7_Electron_Affinity_ev 4.177

PM7_Ionization_Energy_ev 10.604

PM7_Energy_Gap_ev 6.427

PM7_Global_Hardness_ev 3.2135

PM7_Global_Softness_ev 0.3111871790882216

PM7_Chemical_Potential_ev -7.3905

PM7_Electronigativity_ev 7.3905

PM7_Back_Donation_Energy_ev -0.803375

PM7_Electrophilicity_ev 8.49844254706706

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

SMILES c1cc(ccc1N2CC[NH+](CC2)CCO)Nc3ncc(c(n3)OC4CCN(CC4)C(=O)C=C)Cl

Canonical_SMILES OCC[NH+]1CCN(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)/p+1/fC24H32ClN6O3/h27,29H/q+1

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)/p+1

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:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;9.5312,-1.2205,0;10.5162,-1.0478,0;.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;11.5012,-.8751,0;.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;9.6176,-1.713,0;9.4449,-.728,0;10.4299,-.5554,0;10.6026,-1.5403,0;2.6037,2.0026,0;11.6727,-.4055,0;7.9763,-1.9934,0;

Duplicates CHEMBL5199354_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199354_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199354_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199354_p7.sdf

Formula	C₂₄H₃₂ClN₆O₃
MW	488.01
InChIKey	VXPYDRUGHLBCON-BMDNMCRNNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	2.7717
PSA	95.26
MR	144.341
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.65605
PM7_Total_Energy_ev	-5641.55354
PM7_Electronic_Energy_ev	-51297.07252
PM7_Dipole_Debye	30.31586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.604
PM7_LUMO_Energy_ev	-4.177
PM7_COSMO_Area_square_ang	501.03
PM7_COSMO_Volue_cubic_ang	581.23
PM7_Electron_Affinity_ev	4.177
PM7_Ionization_Energy_ev	10.604
PM7_Energy_Gap_ev	6.427
PM7_Global_Hardness_ev	3.2135
PM7_Global_Softness_ev	0.3111871790882216
PM7_Chemical_Potential_ev	-7.3905
PM7_Electronigativity_ev	7.3905
PM7_Back_Donation_Energy_ev	-0.803375
PM7_Electrophilicity_ev	8.49844254706706
OPENEYE_Name	1-[4-[5-chloro-2-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]anilino]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
SMILES	c1cc(ccc1N2CC[NH+](CC2)CCO)Nc3ncc(c(n3)OC4CCN(CC4)C(=O)C=C)Cl
Canonical_SMILES	OCC[NH+]1CCN(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)/p+1/fC24H32ClN6O3/h27,29H/q+1
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)/p+1
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:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;9.5312,-1.2205,0;10.5162,-1.0478,0;.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;11.5012,-.8751,0;.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;9.6176,-1.713,0;9.4449,-.728,0;10.4299,-.5554,0;10.6026,-1.5403,0;2.6037,2.0026,0;11.6727,-.4055,0;7.9763,-1.9934,0;
Duplicates	CHEMBL5199354_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199354_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199354_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199354_p7.sdf