CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187049_p7 (2528929)

Formula C₂₄H₂₇ClN₉O₃S

MW 557.05

InChIKey MYAOTGFMCLKHIV-ISWAVIJJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.62

logP 3.8534

PSA 166.61

MR 149.631

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.44799

PM7_Total_Energy_ev -6307.93536

PM7_Electronic_Energy_ev -60816.57573

PM7_Dipole_Debye 38.52645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.533

PM7_LUMO_Energy_ev -4.228

PM7_COSMO_Area_square_ang 498.88

PM7_COSMO_Volue_cubic_ang 627.04

PM7_Electron_Affinity_ev 4.228

PM7_Ionization_Energy_ev 10.533

PM7_Energy_Gap_ev 6.305

PM7_Global_Hardness_ev 3.1525

PM7_Global_Softness_ev 0.317208564631245

PM7_Chemical_Potential_ev -7.3805

PM7_Electronigativity_ev 7.3805

PM7_Back_Donation_Energy_ev -0.788125

PM7_Electrophilicity_ev 8.63945761300555

OPENEYE_Name [2-[[6-[[5-chloro-4-[2-(cyclopropylsulfonylamino)anilino]pyrimidin-2-yl]amino]-1~{H}-indazol-3-yl]amino]-2-oxo-ethyl]-dimethyl-ammonium

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

Canonical_SMILES C[NH+](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)/p+1/fC24H27ClN9O3S/h27-29,31,34H/q+1

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)/p+1

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:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;2.3336,-2.0068,0;-9.7476,2.7471,0;-10.0872,3.6877,0;-9.1008,3.5123,0;2.0005,-4.2179,0;3.2605,-4.86,0;2.6426,-2.9579,0;-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;3.0028,-1.2637,0;2.9515,-3.9089,0;1.3555,-1.7988,0;-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;1.846,-3.7424,0;2.155,-4.6934,0;1.5249,-4.3724,0;2.785,-5.0145,0;3.7361,-4.7055,0;3.415,-5.3355,0;2.167,-3.1123,0;3.1181,-2.8034,0;2.8483,1.7923,0;-4.7662,1.2509,0;-.8689,2.0033,0;-6.7247,1.6303,0;3.4918,-1.3677,0;3.4271,-3.7544,0;

Duplicates CHEMBL5187049_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187049_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187049_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187049_p7.sdf

Formula	C₂₄H₂₇ClN₉O₃S
MW	557.05
InChIKey	MYAOTGFMCLKHIV-ISWAVIJJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.62
logP	3.8534
PSA	166.61
MR	149.631
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.44799
PM7_Total_Energy_ev	-6307.93536
PM7_Electronic_Energy_ev	-60816.57573
PM7_Dipole_Debye	38.52645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.533
PM7_LUMO_Energy_ev	-4.228
PM7_COSMO_Area_square_ang	498.88
PM7_COSMO_Volue_cubic_ang	627.04
PM7_Electron_Affinity_ev	4.228
PM7_Ionization_Energy_ev	10.533
PM7_Energy_Gap_ev	6.305
PM7_Global_Hardness_ev	3.1525
PM7_Global_Softness_ev	0.317208564631245
PM7_Chemical_Potential_ev	-7.3805
PM7_Electronigativity_ev	7.3805
PM7_Back_Donation_Energy_ev	-0.788125
PM7_Electrophilicity_ev	8.63945761300555
OPENEYE_Name	[2-[[6-[[5-chloro-4-[2-(cyclopropylsulfonylamino)anilino]pyrimidin-2-yl]amino]-1~{H}-indazol-3-yl]amino]-2-oxo-ethyl]-dimethyl-ammonium
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)C[NH+](C)C)Cl)NS(=O)(=O)C5CC5
Canonical_SMILES	C[NH+](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)/p+1/fC24H27ClN9O3S/h27-29,31,34H/q+1
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)/p+1
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:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;2.3336,-2.0068,0;-9.7476,2.7471,0;-10.0872,3.6877,0;-9.1008,3.5123,0;2.0005,-4.2179,0;3.2605,-4.86,0;2.6426,-2.9579,0;-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;3.0028,-1.2637,0;2.9515,-3.9089,0;1.3555,-1.7988,0;-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;1.846,-3.7424,0;2.155,-4.6934,0;1.5249,-4.3724,0;2.785,-5.0145,0;3.7361,-4.7055,0;3.415,-5.3355,0;2.167,-3.1123,0;3.1181,-2.8034,0;2.8483,1.7923,0;-4.7662,1.2509,0;-.8689,2.0033,0;-6.7247,1.6303,0;3.4918,-1.3677,0;3.4271,-3.7544,0;
Duplicates	CHEMBL5187049_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187049_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187049_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187049_p7.sdf