CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186327_p0 (2528172)

Formula C₂₇H₃₁ClN₁₀O₂

MW 563.06

InChIKey IXNXJJZFNJYFGQ-PTRIITPTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.57

logP 3.9148

PSA 143.2

MR 163.44

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.52618

PM7_Total_Energy_ev -6452.14289

PM7_Electronic_Energy_ev -61638.63318

PM7_Dipole_Debye 6.82921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.511

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 553.05

PM7_COSMO_Volue_cubic_ang 652.01

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 8.511

PM7_Energy_Gap_ev 7.383

PM7_Global_Hardness_ev 3.6915

PM7_Global_Softness_ev 0.27089259108763375

PM7_Chemical_Potential_ev -4.8195

PM7_Electronigativity_ev 4.8195

PM7_Back_Donation_Energy_ev -0.922875

PM7_Electrophilicity_ev 3.1460896993092238

OPENEYE_Name 2-[[5-chloro-2-[[3-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-1~{H}-indazol-6-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide

SMILES c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN5CCN(CC5)CC)Cl

Canonical_SMILES CCN1CCN(CC1)CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1C(=O)NC)Cl

InChI 1/C27H31ClN10O2/c1-3-37-10-12-38(13-11-37)16-23(39)33-24-18-9-8-17(14-22(18)35-36-24)31-27-30-15-20(28)25(34-27)32-21-7-5-4-6-19(21)26(40)29-2/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,29,40)(H2,30,31,32,34)(H2,33,35,36,39)/f/h29,31-33,35H

InChI_3D 1S/C27H31ClN10O2/c1-3-37-10-12-38(13-11-37)16-23(39)33-24-18-9-8-17(14-22(18)35-36-24)31-27-30-15-20(28)25(34-27)32-21-7-5-4-6-19(21)26(40)29-2/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,29,40)(H2,30,31,32,34)(H2,33,35,36,39)

AuxInfo 1/1/N:24,25,27,1,2,4,5,6,3,22,23,20,21,7,8,26,12,9,10,14,13,11,19,15,16,18,17,40,37,28,35,34,36,29,31,30,33,32,39,38/E:(10,11)(12,13)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s7d9;s6d7;d5s10;d8;s9;s14;;s10;;;;s20;s21;;;s19;s24;s8d17;d16s17;d15;s11s30;s20s21s26;s22s23s27;s13s16;s12s17;s15s19;s18s25;d18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s31;s34;s35;s36;s37;/rC:-5.8306,-3.406,0;-5.8393,-2.406,0;.868,-.4979,0;-4.9631,-3.9035,0;-4.9717,-1.8984,0;;.868,1.5137,0;-3.4668,.9907,0;1.736,-.0013,0;-4.0955,-3.3959,0;1.736,1.0058,0;0,1.0058,0;-4.0954,-2.3907,0;-3.461,-.0144,0;2.6938,-.3126,0;-2.5907,-.5069,0;-1.732,1.0008,0;-3.228,-3.8934,0;2.3336,-2.0068,0;2.2803,-4.6502,0;3.9302,-4.1142,0;2.5909,-5.6061,0;4.2408,-5.0701,0;4.1906,-7.7229,0;-2.3577,-5.3909,0;2.6426,-2.9579,0;3.8816,-6.7718,0;-2.6024,1.5032,0;-1.7262,-.0043,0;3.2858,.5022,0;2.6938,1.3168,0;2.9515,-3.9089,0;3.5726,-5.8208,0;-2.5849,-1.5069,0;-.8675,1.5033,0;3.0028,-1.2637,0;-3.2252,-4.8934,0;-2.3634,-3.3909,0;1.3555,-1.7988,0;-4.3234,-.5206,0;-6.2621,-3.6585,0;-6.2741,-2.1591,0;.8677,-.9979,0;-4.9609,-4.4035,0;-4.976,-1.3984,0;-.4327,-.2506,0;.868,2.0137,0;-3.902,1.2369,0;1.9732,-4.2556,0;1.8386,-4.8845,0;4.4253,-4.0442,0;3.9468,-3.6145,0;2.0956,-5.6747,0;2.5715,-6.1057,0;4.5501,-5.4629,0;4.6818,-4.8345,0;3.715,-7.8774,0;4.6661,-7.5684,0;4.3451,-8.1984,0;-2.6065,-5.8246,0;-2.1089,-4.9572,0;-1.924,-5.6397,0;2.167,-3.1123,0;3.1181,-2.8034,0;4.3571,-6.6174,0;3.4061,-6.9263,0;2.8483,1.7923,0;-2.1505,-1.7544,0;-.8689,2.0033,0;3.4918,-1.3677,0;-3.6575,-5.1446,0;

Duplicates CHEMBL5186327_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186327_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186327_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186327_p0.sdf

Formula	C₂₇H₃₁ClN₁₀O₂
MW	563.06
InChIKey	IXNXJJZFNJYFGQ-PTRIITPTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.57
logP	3.9148
PSA	143.2
MR	163.44
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.52618
PM7_Total_Energy_ev	-6452.14289
PM7_Electronic_Energy_ev	-61638.63318
PM7_Dipole_Debye	6.82921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.511
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	553.05
PM7_COSMO_Volue_cubic_ang	652.01
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	8.511
PM7_Energy_Gap_ev	7.383
PM7_Global_Hardness_ev	3.6915
PM7_Global_Softness_ev	0.27089259108763375
PM7_Chemical_Potential_ev	-4.8195
PM7_Electronigativity_ev	4.8195
PM7_Back_Donation_Energy_ev	-0.922875
PM7_Electrophilicity_ev	3.1460896993092238
OPENEYE_Name	2-[[5-chloro-2-[[3-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-1~{H}-indazol-6-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN5CCN(CC5)CC)Cl
Canonical_SMILES	CCN1CCN(CC1)CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1C(=O)NC)Cl
InChI	1/C27H31ClN10O2/c1-3-37-10-12-38(13-11-37)16-23(39)33-24-18-9-8-17(14-22(18)35-36-24)31-27-30-15-20(28)25(34-27)32-21-7-5-4-6-19(21)26(40)29-2/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,29,40)(H2,30,31,32,34)(H2,33,35,36,39)/f/h29,31-33,35H
InChI_3D	1S/C27H31ClN10O2/c1-3-37-10-12-38(13-11-37)16-23(39)33-24-18-9-8-17(14-22(18)35-36-24)31-27-30-15-20(28)25(34-27)32-21-7-5-4-6-19(21)26(40)29-2/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,29,40)(H2,30,31,32,34)(H2,33,35,36,39)
AuxInfo	1/1/N:24,25,27,1,2,4,5,6,3,22,23,20,21,7,8,26,12,9,10,14,13,11,19,15,16,18,17,40,37,28,35,34,36,29,31,30,33,32,39,38/E:(10,11)(12,13)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s7d9;s6d7;d5s10;d8;s9;s14;;s10;;;;s20;s21;;;s19;s24;s8d17;d16s17;d15;s11s30;s20s21s26;s22s23s27;s13s16;s12s17;s15s19;s18s25;d18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s31;s34;s35;s36;s37;/rC:-5.8306,-3.406,0;-5.8393,-2.406,0;.868,-.4979,0;-4.9631,-3.9035,0;-4.9717,-1.8984,0;;.868,1.5137,0;-3.4668,.9907,0;1.736,-.0013,0;-4.0955,-3.3959,0;1.736,1.0058,0;0,1.0058,0;-4.0954,-2.3907,0;-3.461,-.0144,0;2.6938,-.3126,0;-2.5907,-.5069,0;-1.732,1.0008,0;-3.228,-3.8934,0;2.3336,-2.0068,0;2.2803,-4.6502,0;3.9302,-4.1142,0;2.5909,-5.6061,0;4.2408,-5.0701,0;4.1906,-7.7229,0;-2.3577,-5.3909,0;2.6426,-2.9579,0;3.8816,-6.7718,0;-2.6024,1.5032,0;-1.7262,-.0043,0;3.2858,.5022,0;2.6938,1.3168,0;2.9515,-3.9089,0;3.5726,-5.8208,0;-2.5849,-1.5069,0;-.8675,1.5033,0;3.0028,-1.2637,0;-3.2252,-4.8934,0;-2.3634,-3.3909,0;1.3555,-1.7988,0;-4.3234,-.5206,0;-6.2621,-3.6585,0;-6.2741,-2.1591,0;.8677,-.9979,0;-4.9609,-4.4035,0;-4.976,-1.3984,0;-.4327,-.2506,0;.868,2.0137,0;-3.902,1.2369,0;1.9732,-4.2556,0;1.8386,-4.8845,0;4.4253,-4.0442,0;3.9468,-3.6145,0;2.0956,-5.6747,0;2.5715,-6.1057,0;4.5501,-5.4629,0;4.6818,-4.8345,0;3.715,-7.8774,0;4.6661,-7.5684,0;4.3451,-8.1984,0;-2.6065,-5.8246,0;-2.1089,-4.9572,0;-1.924,-5.6397,0;2.167,-3.1123,0;3.1181,-2.8034,0;4.3571,-6.6174,0;3.4061,-6.9263,0;2.8483,1.7923,0;-2.1505,-1.7544,0;-.8689,2.0033,0;3.4918,-1.3677,0;-3.6575,-5.1446,0;
Duplicates	CHEMBL5186327_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186327_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186327_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186327_p0.sdf