CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187688 (2529614)

Formula C₂₇H₃₀ClN₉O

MW 532.05

InChIKey LPIHOVQIGAGEJQ-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.11

logP 5.0214

PSA 104.1

MR 157.447

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.31585

PM7_Total_Energy_ev -5957.57986

PM7_Electronic_Energy_ev -56561.38354

PM7_Dipole_Debye 6.98585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.666

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 529.8

PM7_COSMO_Volue_cubic_ang 622.1

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 7.666

PM7_Energy_Gap_ev 7.155

PM7_Global_Hardness_ev 3.5775

PM7_Global_Softness_ev 0.27952480782669464

PM7_Chemical_Potential_ev -4.0885

PM7_Electronigativity_ev 4.0885

PM7_Back_Donation_Energy_ev -0.894375

PM7_Electrophilicity_ev 2.3362448986722573

OPENEYE_Name 1-[4-[4-[[5-chloro-4-[2-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

SMILES c1ccc(c(c1)c2nc(n(n2)CC)C)Nc3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C(=O)C)Cl

Canonical_SMILES CCn1nc(nc1C)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc(cc1)N1CCN(CC1)C(=O)C

InChI 1/C27H30ClN9O/c1-4-37-18(2)30-25(34-37)22-7-5-6-8-24(22)32-26-23(28)17-29-27(33-26)31-20-9-11-21(12-10-20)36-15-13-35(14-16-36)19(3)38/h5-12,17H,4,13-16H2,1-3H3,(H2,29,31,32,33)/f/h31-32H

InChI_3D 1S/C27H30ClN9O/c1-4-37-18(2)30-25(34-37)22-7-5-6-8-24(22)32-26-23(28)17-29-27(33-26)31-20-9-11-21(12-10-20)36-15-13-35(14-16-36)19(3)38/h5-12,17H,4,13-16H2,1-3H3,(H2,29,31,32,33)

AuxInfo 1/1/N:26,24,25,27,1,2,3,6,7,8,4,5,22,23,20,21,9,17,19,12,11,10,14,13,16,15,18,38,28,30,36,35,29,31,34,33,32,37/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;s7d8;d6s10;d9;s14;s10;;;;;;s20;s21;s17;s19;;s26;s9d18;d15s18;s16d17;d16;s17s27s31;s11s20s21;s19s22s23;s13s15;s12s18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s35;s36;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;4.9874,-.887,0;5.8592,.613,0;2.6069,-1.5002,0;4.1183,-.3819,0;4.9901,1.1181,0;0,1.0051,0;1.7394,-3.0027,0;5.8534,-.387,0;4.1153,.6232,0;1.7334,-1.9976,0;;.8674,-.4976,0;.8748,-3.5053,0;-.7066,-3.8455,0;1.7348,1.0051,0;9.3205,-2.4021,0;6.7123,-1.8895,0;7.5841,-.3896,0;7.5813,-2.3946,0;8.4531,-.8947,0;-2.4473,-3.6649,0;9.3177,-3.4021,0;-1.021,-6.54,0;-.6145,-5.6264,0;.8674,1.5126,0;1.7348,0,0;-.0408,-3.0995,0;.7743,-4.5018,0;-.2079,-4.7128,0;6.718,-.8895,0;8.456,-1.8996,0;.8674,-1.4976,0;2.6023,1.5026,0;10.188,-1.9046,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;4.9867,-1.387,0;6.2933,.8611,0;2.6083,-1.0002,0;3.6853,-.6319,0;4.9931,1.6181,0;-.4337,1.2538,0;6.2204,-1.8003,0;6.5395,-2.3587,0;7.9062,-.0072,0;7.2631,-.0063,0;7.2581,-2.776,0;7.9001,-2.7797,0;8.9456,-.981,0;8.6245,-.425,0;-2.3957,-3.1676,0;-2.4989,-4.1623,0;-2.9446,-3.6133,0;9.8177,-3.4036,0;8.8177,-3.4007,0;9.3162,-3.9021,0;-.5642,-6.7433,0;-1.4778,-6.3367,0;-1.2243,-6.9968,0;-.1577,-5.8297,0;-1.0713,-5.4231,0;.4344,-1.7476,0;2.6037,2.0026,0;

Duplicates CHEMBL5187688

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187688.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187688.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187688.sdf

Formula	C₂₇H₃₀ClN₉O
MW	532.05
InChIKey	LPIHOVQIGAGEJQ-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.11
logP	5.0214
PSA	104.1
MR	157.447
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.31585
PM7_Total_Energy_ev	-5957.57986
PM7_Electronic_Energy_ev	-56561.38354
PM7_Dipole_Debye	6.98585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.666
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	529.8
PM7_COSMO_Volue_cubic_ang	622.1
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	7.666
PM7_Energy_Gap_ev	7.155
PM7_Global_Hardness_ev	3.5775
PM7_Global_Softness_ev	0.27952480782669464
PM7_Chemical_Potential_ev	-4.0885
PM7_Electronigativity_ev	4.0885
PM7_Back_Donation_Energy_ev	-0.894375
PM7_Electrophilicity_ev	2.3362448986722573
OPENEYE_Name	1-[4-[4-[[5-chloro-4-[2-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILES	c1ccc(c(c1)c2nc(n(n2)CC)C)Nc3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C(=O)C)Cl
Canonical_SMILES	CCn1nc(nc1C)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc(cc1)N1CCN(CC1)C(=O)C
InChI	1/C27H30ClN9O/c1-4-37-18(2)30-25(34-37)22-7-5-6-8-24(22)32-26-23(28)17-29-27(33-26)31-20-9-11-21(12-10-20)36-15-13-35(14-16-36)19(3)38/h5-12,17H,4,13-16H2,1-3H3,(H2,29,31,32,33)/f/h31-32H
InChI_3D	1S/C27H30ClN9O/c1-4-37-18(2)30-25(34-37)22-7-5-6-8-24(22)32-26-23(28)17-29-27(33-26)31-20-9-11-21(12-10-20)36-15-13-35(14-16-36)19(3)38/h5-12,17H,4,13-16H2,1-3H3,(H2,29,31,32,33)
AuxInfo	1/1/N:26,24,25,27,1,2,3,6,7,8,4,5,22,23,20,21,9,17,19,12,11,10,14,13,16,15,18,38,28,30,36,35,29,31,34,33,32,37/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;s7d8;d6s10;d9;s14;s10;;;;;;s20;s21;s17;s19;;s26;s9d18;d15s18;s16d17;d16;s17s27s31;s11s20s21;s19s22s23;s13s15;s12s18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s35;s36;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;4.9874,-.887,0;5.8592,.613,0;2.6069,-1.5002,0;4.1183,-.3819,0;4.9901,1.1181,0;0,1.0051,0;1.7394,-3.0027,0;5.8534,-.387,0;4.1153,.6232,0;1.7334,-1.9976,0;;.8674,-.4976,0;.8748,-3.5053,0;-.7066,-3.8455,0;1.7348,1.0051,0;9.3205,-2.4021,0;6.7123,-1.8895,0;7.5841,-.3896,0;7.5813,-2.3946,0;8.4531,-.8947,0;-2.4473,-3.6649,0;9.3177,-3.4021,0;-1.021,-6.54,0;-.6145,-5.6264,0;.8674,1.5126,0;1.7348,0,0;-.0408,-3.0995,0;.7743,-4.5018,0;-.2079,-4.7128,0;6.718,-.8895,0;8.456,-1.8996,0;.8674,-1.4976,0;2.6023,1.5026,0;10.188,-1.9046,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;4.9867,-1.387,0;6.2933,.8611,0;2.6083,-1.0002,0;3.6853,-.6319,0;4.9931,1.6181,0;-.4337,1.2538,0;6.2204,-1.8003,0;6.5395,-2.3587,0;7.9062,-.0072,0;7.2631,-.0063,0;7.2581,-2.776,0;7.9001,-2.7797,0;8.9456,-.981,0;8.6245,-.425,0;-2.3957,-3.1676,0;-2.4989,-4.1623,0;-2.9446,-3.6133,0;9.8177,-3.4036,0;8.8177,-3.4007,0;9.3162,-3.9021,0;-.5642,-6.7433,0;-1.4778,-6.3367,0;-1.2243,-6.9968,0;-.1577,-5.8297,0;-1.0713,-5.4231,0;.4344,-1.7476,0;2.6037,2.0026,0;
Duplicates	CHEMBL5187688
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187688.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187688.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187688.sdf