CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188238 (2530200)

Formula C₂₉H₃₃ClN₁₀O₃

MW 605.1

InChIKey TYENRVJMVUOECY-WWXRYIHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 13

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.83

logP 5.0961

PSA 144.24

MR 165.609

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.63445

PM7_Total_Energy_ev -7019.50861

PM7_Electronic_Energy_ev -67989.55552

PM7_Dipole_Debye 4.53845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 584.8

PM7_COSMO_Volue_cubic_ang 704.22

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -4.6465

PM7_Electronigativity_ev 4.6465

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 2.70584813259807

OPENEYE_Name 1-[4-[5-chloro-2-(tetrahydropyran-4-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]-4-piperidyl]urea

SMILES c1cc(ccc1NC(=O)NC2CCN(CC2)c3ccc(nn3)c4cnn(c4)C)Oc5c(cnc(n5)NC6CCOCC6)Cl

Canonical_SMILES O=C(Nc1ccc(cc1)Oc1nc(ncc1Cl)NC1CCOCC1)NC1CCN(CC1)c1ccc(nn1)c1cnn(c1)C

InChI 1/C29H33ClN10O3/c1-39-18-19(16-32-39)25-6-7-26(38-37-25)40-12-8-21(9-13-40)35-29(41)34-20-2-4-23(5-3-20)43-27-24(30)17-31-28(36-27)33-22-10-14-42-15-11-22/h2-7,16-18,21-22H,8-15H2,1H3,(H,31,33,36)(H2,34,35,41)/f/h33-35H

InChI_3D 1S/C29H33ClN10O3/c1-39-18-19(16-32-39)25-6-7-26(38-37-25)40-12-8-21(9-13-40)35-29(41)34-20-2-4-23(5-3-20)43-27-24(30)17-31-28(36-27)33-22-10-14-42-15-11-22/h2-7,16-18,21-22H,8-15H2,1H3,(H,31,33,36)(H2,34,35,41)

AuxInfo 1/1/N:29,1,2,3,4,5,6,19,20,21,22,23,24,25,26,7,8,9,10,11,27,28,12,13,14,15,16,17,18,43,30,31,38,37,39,34,32,33,35,36,40,41,42/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;s7d9;s1d2;s3d4;d8;s5s10;s6;s13;;;;;;;s19;s20;s21;s22;s19s20;s21s22;;s8d17;d7;d14;d15s32;d16s17;s9s29s31;s15s23s24;s11s18;s17s28;s18s27;d18;s25s26;s12s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s37;s38;s39;/rC:7.9841,-3.5107,0;9.3158,-2.3985,0;8.6285,-4.2822,0;9.9602,-3.1701,0;;.8674,-.4976,0;-1.7803,1.0944,0;10.2136,-7.5317,0;-.9763,2.4982,0;-.8675,1.5026,0;8.3311,-2.5727,0;9.6197,-4.1158,0;10.5596,-6.588,0;0,1.0051,0;1.7348,0,0;9.9165,-5.8223,0;8.5848,-6.9346,0;6.7049,-1.9765,0;3.4745,-2.0101,0;4.3441,-.5088,0;6.9906,-9.7444,0;6.1295,-8.2381,0;2.6047,-1.5063,0;3.4743,-.005,0;6.1179,-10.2432,0;5.2569,-8.737,0;4.3398,-1.5088,0;6.992,-8.7443,0;-2.3657,3.617,0;9.2245,-7.7096,0;-2.4554,1.8327,0;.8674,1.5126,0;1.7348,1.0051,0;8.9308,-5.9909,0;-1.9564,2.7046,0;2.6001,-.5012,0;7.6901,-1.8052,0;7.5991,-7.103,0;6.0639,-1.209,0;6.3607,-2.9154,0;5.2467,-9.7421,0;10.2607,-4.8834,0;11.5446,-6.4154,0;7.4914,-3.5956,0;9.4873,-1.9289,0;8.455,-4.7511,0;10.4525,-3.083,0;-.4327,-.2506,0;.8674,-.9976,0;-1.882,.6049,0;10.5352,-7.9146,0;-.6058,2.8338,0;3.7961,-2.393,0;3.153,-2.393,0;4.5162,-.0393,0;4.8362,-.5972,0;7.4832,-9.6587,0;7.1601,-10.2148,0;5.8102,-7.8534,0;6.4533,-7.8571,0;2.4339,-1.9763,0;2.1121,-1.4208,0;3.1549,.3797,0;3.7969,.377,0;6.4385,-10.627,0;5.7964,-10.6262,0;4.7638,-8.8198,0;5.0888,-8.2661,0;4.5106,-1.9787,0;7.4841,-8.8328,0;-2.8219,3.4124,0;-1.9095,3.8217,0;-2.5703,4.0732,0;7.8622,-1.3357,0;7.2798,-6.7183,0;6.236,-.7395,0;

Duplicates CHEMBL5188238

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188238.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188238.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188238.sdf

Formula	C₂₉H₃₃ClN₁₀O₃
MW	605.1
InChIKey	TYENRVJMVUOECY-WWXRYIHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	13
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.83
logP	5.0961
PSA	144.24
MR	165.609
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.63445
PM7_Total_Energy_ev	-7019.50861
PM7_Electronic_Energy_ev	-67989.55552
PM7_Dipole_Debye	4.53845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	584.8
PM7_COSMO_Volue_cubic_ang	704.22
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-4.6465
PM7_Electronigativity_ev	4.6465
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	2.70584813259807
OPENEYE_Name	1-[4-[5-chloro-2-(tetrahydropyran-4-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]-4-piperidyl]urea
SMILES	c1cc(ccc1NC(=O)NC2CCN(CC2)c3ccc(nn3)c4cnn(c4)C)Oc5c(cnc(n5)NC6CCOCC6)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1)Oc1nc(ncc1Cl)NC1CCOCC1)NC1CCN(CC1)c1ccc(nn1)c1cnn(c1)C
InChI	1/C29H33ClN10O3/c1-39-18-19(16-32-39)25-6-7-26(38-37-25)40-12-8-21(9-13-40)35-29(41)34-20-2-4-23(5-3-20)43-27-24(30)17-31-28(36-27)33-22-10-14-42-15-11-22/h2-7,16-18,21-22H,8-15H2,1H3,(H,31,33,36)(H2,34,35,41)/f/h33-35H
InChI_3D	1S/C29H33ClN10O3/c1-39-18-19(16-32-39)25-6-7-26(38-37-25)40-12-8-21(9-13-40)35-29(41)34-20-2-4-23(5-3-20)43-27-24(30)17-31-28(36-27)33-22-10-14-42-15-11-22/h2-7,16-18,21-22H,8-15H2,1H3,(H,31,33,36)(H2,34,35,41)
AuxInfo	1/1/N:29,1,2,3,4,5,6,19,20,21,22,23,24,25,26,7,8,9,10,11,27,28,12,13,14,15,16,17,18,43,30,31,38,37,39,34,32,33,35,36,40,41,42/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;s7d9;s1d2;s3d4;d8;s5s10;s6;s13;;;;;;;s19;s20;s21;s22;s19s20;s21s22;;s8d17;d7;d14;d15s32;d16s17;s9s29s31;s15s23s24;s11s18;s17s28;s18s27;d18;s25s26;s12s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s37;s38;s39;/rC:7.9841,-3.5107,0;9.3158,-2.3985,0;8.6285,-4.2822,0;9.9602,-3.1701,0;;.8674,-.4976,0;-1.7803,1.0944,0;10.2136,-7.5317,0;-.9763,2.4982,0;-.8675,1.5026,0;8.3311,-2.5727,0;9.6197,-4.1158,0;10.5596,-6.588,0;0,1.0051,0;1.7348,0,0;9.9165,-5.8223,0;8.5848,-6.9346,0;6.7049,-1.9765,0;3.4745,-2.0101,0;4.3441,-.5088,0;6.9906,-9.7444,0;6.1295,-8.2381,0;2.6047,-1.5063,0;3.4743,-.005,0;6.1179,-10.2432,0;5.2569,-8.737,0;4.3398,-1.5088,0;6.992,-8.7443,0;-2.3657,3.617,0;9.2245,-7.7096,0;-2.4554,1.8327,0;.8674,1.5126,0;1.7348,1.0051,0;8.9308,-5.9909,0;-1.9564,2.7046,0;2.6001,-.5012,0;7.6901,-1.8052,0;7.5991,-7.103,0;6.0639,-1.209,0;6.3607,-2.9154,0;5.2467,-9.7421,0;10.2607,-4.8834,0;11.5446,-6.4154,0;7.4914,-3.5956,0;9.4873,-1.9289,0;8.455,-4.7511,0;10.4525,-3.083,0;-.4327,-.2506,0;.8674,-.9976,0;-1.882,.6049,0;10.5352,-7.9146,0;-.6058,2.8338,0;3.7961,-2.393,0;3.153,-2.393,0;4.5162,-.0393,0;4.8362,-.5972,0;7.4832,-9.6587,0;7.1601,-10.2148,0;5.8102,-7.8534,0;6.4533,-7.8571,0;2.4339,-1.9763,0;2.1121,-1.4208,0;3.1549,.3797,0;3.7969,.377,0;6.4385,-10.627,0;5.7964,-10.6262,0;4.7638,-8.8198,0;5.0888,-8.2661,0;4.5106,-1.9787,0;7.4841,-8.8328,0;-2.8219,3.4124,0;-1.9095,3.8217,0;-2.5703,4.0732,0;7.8622,-1.3357,0;7.2798,-6.7183,0;6.236,-.7395,0;
Duplicates	CHEMBL5188238
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188238.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188238.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188238.sdf