CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196326_p0 (2539094)

Formula C₂₇H₃₂ClN₉O₃S

MW 598.12

InChIKey HDOOGYWCPPUGPW-UNVYPFEBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.92

logP 5.0371

PSA 156.62

MR 168.345

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.36418

PM7_Total_Energy_ev -6751.49758

PM7_Electronic_Energy_ev -66584.85204

PM7_Dipole_Debye 6.66287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 549.69

PM7_COSMO_Volue_cubic_ang 699.66

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 3.108099865771812

OPENEYE_Name ~{N}-[6-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]-1~{H}-indazol-3-yl]-2-(4-methylpiperazin-1-yl)acetamide

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

Canonical_SMILES CN1CCN(CC1)CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl

InChI 1/C27H32ClN9O3S/c1-17(2)41(39,40)23-7-5-4-6-21(23)31-26-20(28)15-29-27(33-26)30-18-8-9-19-22(14-18)34-35-25(19)32-24(38)16-37-12-10-36(3)11-13-37/h4-9,14-15,17H,10-13,16H2,1-3H3,(H2,29,30,31,33)(H2,32,34,35,38)/f/h30-32,34H

InChI_3D 1S/C27H32ClN9O3S/c1-17(2)41(39,40)23-7-5-4-6-21(23)31-26-20(28)15-29-27(33-26)30-18-8-9-19-22(14-18)34-35-25(19)32-24(38)16-37-12-10-36(3)11-13-37/h4-9,14-15,17H,10-13,16H2,1-3H3,(H2,29,30,31,33)(H2,32,34,35,38)

AuxInfo 1/1/N:23,24,25,1,2,4,6,5,3,19,20,21,22,7,8,26,27,11,9,14,12,10,13,18,15,16,17,41,28,35,34,36,29,31,30,32,33,37,38,39,40/E:(1,2)(10,11)(12,13)(39,40)/F:m/E:m/CRV:41.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3;s7d9;s5d7;d4;d6s12;d8;s9;s14;;;;;s19;s20;;;;s18;s23s24;s8d17;d16s17;d15;s10s30;s19s20s25;s21s22s26;s12s16;s11s17;s15s18;d18;;;s13s27d38d39;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s31;s34;s35;s36;/rC:-.0089,7.7559,0;.8542,8.261,0;.868,-.4979,0;-.0088,6.7559,0;;1.7263,7.761,0;.868,1.5137,0;-1.7378,4.0056,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;.8632,6.2558,0;1.7352,6.7559,0;-.8674,4.5082,0;2.6938,-.3126,0;-.0027,4.0058,0;-.8704,2.5033,0;3.9809,-1.4716,0;4.2412,-5.0804,0;5.8912,-4.5444,0;3.9307,-4.1244,0;5.5806,-3.5884,0;3.9676,6.6285,0;2.9728,4.8935,0;5.5289,-6.2367,0;4.2899,-2.4227,0;3.4702,5.761,0;-1.7436,3.0007,0;0,3.0058,0;3.2858,.5022,0;2.6938,1.3168,0;5.2199,-5.2856,0;4.5989,-3.3738,0;.8633,4.5058,0;-.8675,1.5033,0;3.0028,-1.2637,0;4.6501,-.7285,0;2.1053,5.3909,0;3.1001,7.126,0;2.6027,6.2584,0;-.866,5.5082,0;-.4426,8.0046,0;.852,8.761,0;.8677,-.9979,0;-.4414,6.5052,0;-.4327,-.2506,0;2.1578,8.0135,0;.868,2.0137,0;-2.1701,4.2569,0;4.2247,-5.5801,0;3.7462,-5.1504,0;6.3329,-4.3101,0;6.1982,-4.9389,0;3.4897,-4.36,0;3.6214,-3.7316,0;5.6,-3.0888,0;6.0759,-3.5198,0;4.4014,6.3798,0;3.5339,6.8772,0;4.2163,7.0623,0;2.539,5.1422,0;3.4065,4.6448,0;2.7241,4.4598,0;6.0045,-6.0822,0;5.0534,-6.3912,0;5.6834,-6.7122,0;4.7654,-2.2682,0;3.8143,-2.5772,0;3.904,5.5123,0;2.8483,1.7923,0;1.2963,4.2559,0;-1.2998,1.252,0;2.6682,-1.6352,0;

Duplicates CHEMBL5196326_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196326_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196326_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196326_p0.sdf

Formula	C₂₇H₃₂ClN₉O₃S
MW	598.12
InChIKey	HDOOGYWCPPUGPW-UNVYPFEBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.92
logP	5.0371
PSA	156.62
MR	168.345
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.36418
PM7_Total_Energy_ev	-6751.49758
PM7_Electronic_Energy_ev	-66584.85204
PM7_Dipole_Debye	6.66287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	549.69
PM7_COSMO_Volue_cubic_ang	699.66
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	3.108099865771812
OPENEYE_Name	~{N}-[6-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]-1~{H}-indazol-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN5CCN(CC5)C)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	CN1CCN(CC1)CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl
InChI	1/C27H32ClN9O3S/c1-17(2)41(39,40)23-7-5-4-6-21(23)31-26-20(28)15-29-27(33-26)30-18-8-9-19-22(14-18)34-35-25(19)32-24(38)16-37-12-10-36(3)11-13-37/h4-9,14-15,17H,10-13,16H2,1-3H3,(H2,29,30,31,33)(H2,32,34,35,38)/f/h30-32,34H
InChI_3D	1S/C27H32ClN9O3S/c1-17(2)41(39,40)23-7-5-4-6-21(23)31-26-20(28)15-29-27(33-26)30-18-8-9-19-22(14-18)34-35-25(19)32-24(38)16-37-12-10-36(3)11-13-37/h4-9,14-15,17H,10-13,16H2,1-3H3,(H2,29,30,31,33)(H2,32,34,35,38)
AuxInfo	1/1/N:23,24,25,1,2,4,6,5,3,19,20,21,22,7,8,26,27,11,9,14,12,10,13,18,15,16,17,41,28,35,34,36,29,31,30,32,33,37,38,39,40/E:(1,2)(10,11)(12,13)(39,40)/F:m/E:m/CRV:41.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3;s7d9;s5d7;d4;d6s12;d8;s9;s14;;;;;s19;s20;;;;s18;s23s24;s8d17;d16s17;d15;s10s30;s19s20s25;s21s22s26;s12s16;s11s17;s15s18;d18;;;s13s27d38d39;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s31;s34;s35;s36;/rC:-.0089,7.7559,0;.8542,8.261,0;.868,-.4979,0;-.0088,6.7559,0;;1.7263,7.761,0;.868,1.5137,0;-1.7378,4.0056,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;.8632,6.2558,0;1.7352,6.7559,0;-.8674,4.5082,0;2.6938,-.3126,0;-.0027,4.0058,0;-.8704,2.5033,0;3.9809,-1.4716,0;4.2412,-5.0804,0;5.8912,-4.5444,0;3.9307,-4.1244,0;5.5806,-3.5884,0;3.9676,6.6285,0;2.9728,4.8935,0;5.5289,-6.2367,0;4.2899,-2.4227,0;3.4702,5.761,0;-1.7436,3.0007,0;0,3.0058,0;3.2858,.5022,0;2.6938,1.3168,0;5.2199,-5.2856,0;4.5989,-3.3738,0;.8633,4.5058,0;-.8675,1.5033,0;3.0028,-1.2637,0;4.6501,-.7285,0;2.1053,5.3909,0;3.1001,7.126,0;2.6027,6.2584,0;-.866,5.5082,0;-.4426,8.0046,0;.852,8.761,0;.8677,-.9979,0;-.4414,6.5052,0;-.4327,-.2506,0;2.1578,8.0135,0;.868,2.0137,0;-2.1701,4.2569,0;4.2247,-5.5801,0;3.7462,-5.1504,0;6.3329,-4.3101,0;6.1982,-4.9389,0;3.4897,-4.36,0;3.6214,-3.7316,0;5.6,-3.0888,0;6.0759,-3.5198,0;4.4014,6.3798,0;3.5339,6.8772,0;4.2163,7.0623,0;2.539,5.1422,0;3.4065,4.6448,0;2.7241,4.4598,0;6.0045,-6.0822,0;5.0534,-6.3912,0;5.6834,-6.7122,0;4.7654,-2.2682,0;3.8143,-2.5772,0;3.904,5.5123,0;2.8483,1.7923,0;1.2963,4.2559,0;-1.2998,1.252,0;2.6682,-1.6352,0;
Duplicates	CHEMBL5196326_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196326_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196326_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196326_p0.sdf