CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189734_p0 (2531849)

Formula C₂₇H₃₁ClN₈O₃S

MW 583.11

InChIKey IXLNRUPMWJHUQC-UNVYPFEBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.4

logP 6.3377

PSA 153.38

MR 161.534

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.16971

PM7_Total_Energy_ev -6552.31363

PM7_Electronic_Energy_ev -64104.57973

PM7_Dipole_Debye 7.75582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 534.68

PM7_COSMO_Volue_cubic_ang 663.71

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 7.441

PM7_Global_Hardness_ev 3.7205

PM7_Global_Softness_ev 0.268781077812122

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -0.930125

PM7_Electrophilicity_ev 3.0982935425346056

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

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN5CCCCC5)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)CN1CCCCC1

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)/f/h30-32,34H

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)

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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.22,-5.2858,0;4.2412,-5.0807,0;5.8913,-4.5446,0;3.9307,-4.1247,0;5.5808,-3.5886,0;-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;4.5989,-3.3738,0;-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;5.6438,-5.5512,0;5.0331,-5.7496,0;4.2247,-5.5804,0;3.7462,-5.1507,0;6.3331,-4.3103,0;6.1984,-4.9392,0;3.4896,-4.3602,0;3.6213,-3.7319,0;5.6002,-3.089,0;6.076,-3.52,0;-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;

Duplicates CHEMBL5189734_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189734_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189734_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189734_p0.sdf

Formula	C₂₇H₃₁ClN₈O₃S
MW	583.11
InChIKey	IXLNRUPMWJHUQC-UNVYPFEBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.4
logP	6.3377
PSA	153.38
MR	161.534
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.16971
PM7_Total_Energy_ev	-6552.31363
PM7_Electronic_Energy_ev	-64104.57973
PM7_Dipole_Debye	7.75582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	534.68
PM7_COSMO_Volue_cubic_ang	663.71
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	7.441
PM7_Global_Hardness_ev	3.7205
PM7_Global_Softness_ev	0.268781077812122
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-0.930125
PM7_Electrophilicity_ev	3.0982935425346056
OPENEYE_Name	~{N}-[6-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]-1~{H}-indazol-3-yl]-2-(1-piperidyl)acetamide
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN5CCCCC5)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)CN1CCCCC1
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)/f/h30-32,34H
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)
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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.22,-5.2858,0;4.2412,-5.0807,0;5.8913,-4.5446,0;3.9307,-4.1247,0;5.5808,-3.5886,0;-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;4.5989,-3.3738,0;-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;5.6438,-5.5512,0;5.0331,-5.7496,0;4.2247,-5.5804,0;3.7462,-5.1507,0;6.3331,-4.3103,0;6.1984,-4.9392,0;3.4896,-4.3602,0;3.6213,-3.7319,0;5.6002,-3.089,0;6.076,-3.52,0;-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;
Duplicates	CHEMBL5189734_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189734_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189734_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189734_p0.sdf