CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189734_p7 (2531850)

Formula C₂₇H₃₂ClN₈O₃S

MW 584.11

InChIKey IXLNRUPMWJHUQC-JPEGUMNINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.4

logP 6.5519

PSA 154.58

MR 162.497

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.79795

PM7_Total_Energy_ev -6559.75402

PM7_Electronic_Energy_ev -64075.91335

PM7_Dipole_Debye 39.53845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.465

PM7_LUMO_Energy_ev -3.862

PM7_COSMO_Area_square_ang 540.4

PM7_COSMO_Volue_cubic_ang 670.43

PM7_Electron_Affinity_ev 3.862

PM7_Ionization_Energy_ev 10.465

PM7_Energy_Gap_ev 6.603

PM7_Global_Hardness_ev 3.3015

PM7_Global_Softness_ev 0.3028926245645919

PM7_Chemical_Potential_ev -7.1635

PM7_Electronigativity_ev 7.1635

PM7_Back_Donation_Energy_ev -0.825375

PM7_Electrophilicity_ev 7.771578411328184

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

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)C[NH+]5CCCCC5)Cl)S(=O)(=O)C(C)C

Canonical_SMILES O=C(Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)C[NH+]1CCCCC1

InChI 1/C27H31ClN8O3S/c1-17(2)40(38,39)23-9-5-4-8-21(23)31-26-20(28)15-29-27(33-26)30-18-10-11-19-22(14-18)34-35-25(19)32-24(37)16-36-12-6-3-7-13-36/h4-5,8-11,14-15,17H,3,6-7,12-13,16H2,1-2H3,(H2,29,30,31,33)(H2,32,34,35,37)/p+1/fC27H32ClN8O3S/h30-32,34,36H/q+1

InChI_3D 1S/C27H31ClN8O3S/c1-17(2)40(38,39)23-9-5-4-8-21(23)31-26-20(28)15-29-27(33-26)30-18-10-11-19-22(14-18)34-35-25(19)32-24(37)16-36-12-6-3-7-13-36/h4-5,8-11,14-15,17H,3,6-7,12-13,16H2,1-2H3,(H2,29,30,31,33)(H2,32,34,35,37)/p+1

AuxInfo 1/1/N:24,25,19,1,2,20,21,4,6,5,3,22,23,7,8,26,27,11,9,14,12,10,13,18,15,16,17,40,28,34,33,35,29,31,30,32,36,37,38,39/E:(1,2)(6,7)(12,13)(38,39)/F:m/E:m/CRV:40.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3;s7d9;s5d7;d4;d6s12;d8;s9;s14;;;;s19;s19;s20;s21;;;s18;s24s25;s8d17;d16s17;d15;s10s30;s22s23s26;s12s16;s11s17;s15s18;d18;;;s13s27d37d38;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s31;s33;s34;s35;s32;/rC:-4.9804,2.1017,0;-5.8523,2.5916,0;.868,-.4979,0;-4.1173,2.6068,0;;-5.8611,3.5968,0;.868,1.5137,0;-.0117,4.0107,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.1261,3.6119,0;-4.998,4.112,0;-.8851,4.5082,0;2.6938,-.3126,0;-1.7468,4.0008,0;-.8704,2.5033,0;3.9809,-1.4716,0;4.0737,-5.9496,0;3.4573,-5.1621,0;5.0647,-5.8153,0;3.8358,-4.2308,0;5.4431,-4.884,0;-6.0155,6.1032,0;-4.0156,6.1207,0;4.2899,-2.4227,0;-5.0155,6.112,0;-.0001,3.0058,0;-1.7437,3.0008,0;3.2858,.5022,0;2.6938,1.3168,0;4.8306,-4.0871,0;-2.6157,4.4957,0;-.8675,1.5033,0;3.0028,-1.2637,0;4.6501,-.7285,0;-4.0068,5.1207,0;-6.0067,5.1032,0;-5.0068,5.112,0;-.8922,5.5081,0;-4.9761,1.6017,0;-6.2827,2.3372,0;.8677,-.9979,0;-3.6825,2.36,0;-.4327,-.2506,0;-6.297,3.8417,0;.868,2.0137,0;.4191,4.2644,0;4.2268,-6.4256,0;3.632,-6.1838,0;3.1227,-5.5336,0;3.0336,-4.8967,0;5.5534,-5.9207,0;5.0453,-6.3149,0;3.3467,-4.1269,0;3.8523,-3.7311,0;5.7799,-4.5144,0;5.8661,-5.1507,0;-6.0199,6.6032,0;-6.0111,5.6032,0;-6.5155,6.0988,0;-4.0112,5.6207,0;-4.0199,6.6207,0;-3.5156,6.1251,0;4.7654,-2.2682,0;3.8143,-2.5772,0;-5.0199,6.6119,0;2.8483,1.7923,0;-2.6186,4.9957,0;-1.2998,1.252,0;2.6682,-1.6352,0;5.273,-3.8541,0;

Duplicates CHEMBL5189734_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189734_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189734_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189734_p7.sdf

Formula	C₂₇H₃₂ClN₈O₃S
MW	584.11
InChIKey	IXLNRUPMWJHUQC-JPEGUMNINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.4
logP	6.5519
PSA	154.58
MR	162.497
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.79795
PM7_Total_Energy_ev	-6559.75402
PM7_Electronic_Energy_ev	-64075.91335
PM7_Dipole_Debye	39.53845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.465
PM7_LUMO_Energy_ev	-3.862
PM7_COSMO_Area_square_ang	540.4
PM7_COSMO_Volue_cubic_ang	670.43
PM7_Electron_Affinity_ev	3.862
PM7_Ionization_Energy_ev	10.465
PM7_Energy_Gap_ev	6.603
PM7_Global_Hardness_ev	3.3015
PM7_Global_Softness_ev	0.3028926245645919
PM7_Chemical_Potential_ev	-7.1635
PM7_Electronigativity_ev	7.1635
PM7_Back_Donation_Energy_ev	-0.825375
PM7_Electrophilicity_ev	7.771578411328184
OPENEYE_Name	~{N}-[6-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]-1~{H}-indazol-3-yl]-2-piperidin-1-ium-1-yl-acetamide
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)C[NH+]5CCCCC5)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	O=C(Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)C[NH+]1CCCCC1
InChI	1/C27H31ClN8O3S/c1-17(2)40(38,39)23-9-5-4-8-21(23)31-26-20(28)15-29-27(33-26)30-18-10-11-19-22(14-18)34-35-25(19)32-24(37)16-36-12-6-3-7-13-36/h4-5,8-11,14-15,17H,3,6-7,12-13,16H2,1-2H3,(H2,29,30,31,33)(H2,32,34,35,37)/p+1/fC27H32ClN8O3S/h30-32,34,36H/q+1
InChI_3D	1S/C27H31ClN8O3S/c1-17(2)40(38,39)23-9-5-4-8-21(23)31-26-20(28)15-29-27(33-26)30-18-10-11-19-22(14-18)34-35-25(19)32-24(37)16-36-12-6-3-7-13-36/h4-5,8-11,14-15,17H,3,6-7,12-13,16H2,1-2H3,(H2,29,30,31,33)(H2,32,34,35,37)/p+1
AuxInfo	1/1/N:24,25,19,1,2,20,21,4,6,5,3,22,23,7,8,26,27,11,9,14,12,10,13,18,15,16,17,40,28,34,33,35,29,31,30,32,36,37,38,39/E:(1,2)(6,7)(12,13)(38,39)/F:m/E:m/CRV:40.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3;s7d9;s5d7;d4;d6s12;d8;s9;s14;;;;s19;s19;s20;s21;;;s18;s24s25;s8d17;d16s17;d15;s10s30;s22s23s26;s12s16;s11s17;s15s18;d18;;;s13s27d37d38;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s31;s33;s34;s35;s32;/rC:-4.9804,2.1017,0;-5.8523,2.5916,0;.868,-.4979,0;-4.1173,2.6068,0;;-5.8611,3.5968,0;.868,1.5137,0;-.0117,4.0107,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.1261,3.6119,0;-4.998,4.112,0;-.8851,4.5082,0;2.6938,-.3126,0;-1.7468,4.0008,0;-.8704,2.5033,0;3.9809,-1.4716,0;4.0737,-5.9496,0;3.4573,-5.1621,0;5.0647,-5.8153,0;3.8358,-4.2308,0;5.4431,-4.884,0;-6.0155,6.1032,0;-4.0156,6.1207,0;4.2899,-2.4227,0;-5.0155,6.112,0;-.0001,3.0058,0;-1.7437,3.0008,0;3.2858,.5022,0;2.6938,1.3168,0;4.8306,-4.0871,0;-2.6157,4.4957,0;-.8675,1.5033,0;3.0028,-1.2637,0;4.6501,-.7285,0;-4.0068,5.1207,0;-6.0067,5.1032,0;-5.0068,5.112,0;-.8922,5.5081,0;-4.9761,1.6017,0;-6.2827,2.3372,0;.8677,-.9979,0;-3.6825,2.36,0;-.4327,-.2506,0;-6.297,3.8417,0;.868,2.0137,0;.4191,4.2644,0;4.2268,-6.4256,0;3.632,-6.1838,0;3.1227,-5.5336,0;3.0336,-4.8967,0;5.5534,-5.9207,0;5.0453,-6.3149,0;3.3467,-4.1269,0;3.8523,-3.7311,0;5.7799,-4.5144,0;5.8661,-5.1507,0;-6.0199,6.6032,0;-6.0111,5.6032,0;-6.5155,6.0988,0;-4.0112,5.6207,0;-4.0199,6.6207,0;-3.5156,6.1251,0;4.7654,-2.2682,0;3.8143,-2.5772,0;-5.0199,6.6119,0;2.8483,1.7923,0;-2.6186,4.9957,0;-1.2998,1.252,0;2.6682,-1.6352,0;5.273,-3.8541,0;
Duplicates	CHEMBL5189734_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189734_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189734_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189734_p7.sdf