CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187049_p0 (2528928)

Formula C₂₄H₂₆ClN₉O₃S

MW 556.04

InChIKey MYAOTGFMCLKHIV-KKRNVPQLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.62

logP 5.2705

PSA 165.41

MR 148.374

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.21413

PM7_Total_Energy_ev -6300.84286

PM7_Electronic_Energy_ev -60389.43785

PM7_Dipole_Debye 10.16899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -1.226

PM7_COSMO_Area_square_ang 493.58

PM7_COSMO_Volue_cubic_ang 624.96

PM7_Electron_Affinity_ev 1.226

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 3.2733345538378087

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

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN(C)C)Cl)NS(=O)(=O)C5CC5

Canonical_SMILES CN(CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1NS(=O)(=O)C1CC1)Cl)C

InChI 1/C24H26ClN9O3S/c1-34(2)13-21(35)29-22-16-10-7-14(11-20(16)31-32-22)27-24-26-12-17(25)23(30-24)28-18-5-3-4-6-19(18)33-38(36,37)15-8-9-15/h3-7,10-12,15,33H,8-9,13H2,1-2H3,(H2,26,27,28,30)(H2,29,31,32,35)/f/h27-29,31H

InChI_3D 1S/C24H26ClN9O3S/c1-34(2)13-21(35)29-22-16-10-7-14(11-20(16)31-32-22)27-24-26-12-17(25)23(30-24)28-18-5-3-4-6-19(18)33-38(36,37)15-8-9-15/h3-7,10-12,15,33H,8-9,13H2,1-2H3,(H2,26,27,28,30)(H2,29,31,32,35)

AuxInfo 1/1/N:22,23,1,2,4,5,6,19,20,3,7,8,24,11,21,9,14,12,13,10,18,15,16,17,38,25,30,29,32,26,28,27,31,33,34,35,36,37/E:(1,2)(8,9)(36,37)/F:m/E:m/CRV:38.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;s7d9;s6d7;d4;d5s12;d8;s9;s14;;;;s19;s19s20;;;s18;s8d17;d16s17;d15;s10s27;s12s16;s11s17;s13;s15s18;s22s23s24;d18;;;s21s31d35d36;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s30;s31;s32;/rC:-3.4612,4.0009,0;-4.3243,4.506,0;.868,-.4979,0;-3.4612,3.0009,0;-5.1963,4.006,0;;.868,1.5137,0;-2.5994,-.5016,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.3332,2.5009,0;-5.2051,3.0008,0;-3.4699,.0009,0;2.6938,-.3126,0;-3.4671,1.0009,0;-1.732,1.0008,0;2.5653,-2.7201,0;-9.7476,2.7471,0;-10.0872,3.6877,0;-9.1008,3.5123,0;2.5141,-5.3653,0;4.1614,-4.8302,0;2.8743,-3.6712,0;-1.7262,-.0042,0;-2.6025,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3332,1.5009,0;-.8675,1.5033,0;-6.7232,2.1303,0;3.2345,-1.977,0;3.1833,-4.6222,0;1.5872,-2.5121,0;-8.0903,1.7683,0;-7.0853,3.4974,0;-7.5878,2.6328,0;-4.3366,-.4979,0;-3.0274,4.2497,0;-4.3221,5.006,0;.8677,-.9979,0;-3.0285,2.7503,0;-5.6278,4.2585,0;-.4327,-.2506,0;.868,2.0137,0;-2.6008,-1.0016,0;-10.1813,2.4984,0;-9.4274,2.3631,0;-10.0863,4.1877,0;-10.5798,3.602,0;-8.9287,3.9817,0;2.1426,-5.0308,0;2.8857,-5.6999,0;2.1795,-5.7369,0;4.0574,-5.3193,0;4.2654,-4.3411,0;4.6505,-4.9342,0;2.3988,-3.8256,0;3.3498,-3.5167,0;2.8483,1.7923,0;-4.7662,1.2509,0;-.8689,2.0033,0;-6.7247,1.6303,0;3.7236,-2.081,0;

Duplicates CHEMBL5187049_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187049_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187049_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187049_p0.sdf

Formula	C₂₄H₂₆ClN₉O₃S
MW	556.04
InChIKey	MYAOTGFMCLKHIV-KKRNVPQLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.62
logP	5.2705
PSA	165.41
MR	148.374
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.21413
PM7_Total_Energy_ev	-6300.84286
PM7_Electronic_Energy_ev	-60389.43785
PM7_Dipole_Debye	10.16899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-1.226
PM7_COSMO_Area_square_ang	493.58
PM7_COSMO_Volue_cubic_ang	624.96
PM7_Electron_Affinity_ev	1.226
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	3.2733345538378087
OPENEYE_Name	~{N}-[6-[[5-chloro-4-[2-(cyclopropylsulfonylamino)anilino]pyrimidin-2-yl]amino]-1~{H}-indazol-3-yl]-2-(dimethylamino)acetamide
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN(C)C)Cl)NS(=O)(=O)C5CC5
Canonical_SMILES	CN(CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1NS(=O)(=O)C1CC1)Cl)C
InChI	1/C24H26ClN9O3S/c1-34(2)13-21(35)29-22-16-10-7-14(11-20(16)31-32-22)27-24-26-12-17(25)23(30-24)28-18-5-3-4-6-19(18)33-38(36,37)15-8-9-15/h3-7,10-12,15,33H,8-9,13H2,1-2H3,(H2,26,27,28,30)(H2,29,31,32,35)/f/h27-29,31H
InChI_3D	1S/C24H26ClN9O3S/c1-34(2)13-21(35)29-22-16-10-7-14(11-20(16)31-32-22)27-24-26-12-17(25)23(30-24)28-18-5-3-4-6-19(18)33-38(36,37)15-8-9-15/h3-7,10-12,15,33H,8-9,13H2,1-2H3,(H2,26,27,28,30)(H2,29,31,32,35)
AuxInfo	1/1/N:22,23,1,2,4,5,6,19,20,3,7,8,24,11,21,9,14,12,13,10,18,15,16,17,38,25,30,29,32,26,28,27,31,33,34,35,36,37/E:(1,2)(8,9)(36,37)/F:m/E:m/CRV:38.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;s7d9;s6d7;d4;d5s12;d8;s9;s14;;;;s19;s19s20;;;s18;s8d17;d16s17;d15;s10s27;s12s16;s11s17;s13;s15s18;s22s23s24;d18;;;s21s31d35d36;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s30;s31;s32;/rC:-3.4612,4.0009,0;-4.3243,4.506,0;.868,-.4979,0;-3.4612,3.0009,0;-5.1963,4.006,0;;.868,1.5137,0;-2.5994,-.5016,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.3332,2.5009,0;-5.2051,3.0008,0;-3.4699,.0009,0;2.6938,-.3126,0;-3.4671,1.0009,0;-1.732,1.0008,0;2.5653,-2.7201,0;-9.7476,2.7471,0;-10.0872,3.6877,0;-9.1008,3.5123,0;2.5141,-5.3653,0;4.1614,-4.8302,0;2.8743,-3.6712,0;-1.7262,-.0042,0;-2.6025,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3332,1.5009,0;-.8675,1.5033,0;-6.7232,2.1303,0;3.2345,-1.977,0;3.1833,-4.6222,0;1.5872,-2.5121,0;-8.0903,1.7683,0;-7.0853,3.4974,0;-7.5878,2.6328,0;-4.3366,-.4979,0;-3.0274,4.2497,0;-4.3221,5.006,0;.8677,-.9979,0;-3.0285,2.7503,0;-5.6278,4.2585,0;-.4327,-.2506,0;.868,2.0137,0;-2.6008,-1.0016,0;-10.1813,2.4984,0;-9.4274,2.3631,0;-10.0863,4.1877,0;-10.5798,3.602,0;-8.9287,3.9817,0;2.1426,-5.0308,0;2.8857,-5.6999,0;2.1795,-5.7369,0;4.0574,-5.3193,0;4.2654,-4.3411,0;4.6505,-4.9342,0;2.3988,-3.8256,0;3.3498,-3.5167,0;2.8483,1.7923,0;-4.7662,1.2509,0;-.8689,2.0033,0;-6.7247,1.6303,0;3.7236,-2.081,0;
Duplicates	CHEMBL5187049_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187049_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187049_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187049_p0.sdf