CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187885 (2529824)

Formula C₂₂H₂₃N₇O₂S

MW 449.53

InChIKey MDLHMWDJSUJDBH-OCEIMPISNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 4.6751

PSA 124.28

MR 129.343

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.59775

PM7_Total_Energy_ev -5081.34251

PM7_Electronic_Energy_ev -45418.41341

PM7_Dipole_Debye 7.99258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.141

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 415.01

PM7_COSMO_Volue_cubic_ang 515.21

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 8.141

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -4.4515

PM7_Electronigativity_ev 4.4515

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 2.685438711207481

OPENEYE_Name ~{N}2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-~{N}4-(1~{H}-indazol-6-yl)-5-methyl-pyrimidine-2,4-diamine

SMILES c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CCS(=O)(=O)CC5)C

Canonical_SMILES Cc1cnc(nc1Nc1ccc2c(c1)[nH]nc2)Nc1ccc(cc1)N1CCS(=O)(=O)CC1

InChI 1/C22H23N7O2S/c1-15-13-23-22(27-21(15)25-18-3-2-16-14-24-28-20(16)12-18)26-17-4-6-19(7-5-17)29-8-10-32(30,31)11-9-29/h2-7,12-14H,8-11H2,1H3,(H,24,28)(H2,23,25,26,27)/f/h25-26,28H

InChI_3D 1S/C22H23N7O2S/c1-15-13-23-22(27-21(15)25-18-3-2-16-14-24-28-20(16)12-18)26-17-4-6-19(7-5-17)29-8-10-32(30,31)11-9-29/h2-7,12-14H,8-11H2,1H3,(H,24,28)(H2,23,25,26,27)

AuxInfo 1/1/N:22,1,4,5,6,2,3,18,19,20,21,7,9,8,11,10,14,15,13,12,16,17,23,24,28,29,25,26,27,30,31,32/E:(4,5)(6,7)(8,9)(10,11)(30,31)/F:m/E:m/CRV:32.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1s8;d9;s7d10;s2d3;s5d6;s4d7;s11;;;;s18;s19;s11;s9d17;d8;d16s17;s12s24;s13s18s19;s15s16;s14s17;;;s20s21d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s26;s28;s29;/rC:.868,-.4979,0;-5.1966,-2.0246,0;-4.3204,-3.5221,0;;-4.329,-1.5169,0;-3.4528,-3.0144,0;.868,1.5137,0;2.6938,-.3126,0;-3.4671,.9955,0;1.736,-.0013,0;-2.5981,1.5006,0;1.736,1.0058,0;-5.1879,-3.0246,0;-3.4527,-2.0093,0;0,1.0058,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.0423,-4.5296,0;-6.9185,-3.0321,0;-6.9099,-5.0372,0;-7.7861,-3.5397,0;-2.5997,2.5006,0;-3.47,-.0094,0;3.2858,.5022,0;-1.7264,.0008,0;2.6938,1.3168,0;-6.051,-3.5296,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-8.1209,-5.4872,0;-8.7716,-4.375,0;-7.7862,-4.5449,0;.8677,-.9979,0;-5.6314,-1.7777,0;-4.3182,-4.0221,0;-.4327,-.2506,0;-4.3333,-1.017,0;-3.019,-3.2632,0;.868,2.0137,0;2.8483,-.7881,0;-3.9001,1.2455,0;-5.5505,-4.439,0;-5.8681,-4.9983,0;-7.2417,-2.6506,0;-6.5985,-2.6478,0;-6.5855,-5.4177,0;-7.2275,-5.4234,0;-8.2783,-3.6275,0;-7.9589,-3.0705,0;-2.0997,2.5014,0;-3.0997,2.4999,0;-2.6004,3.0006,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;

Duplicates CHEMBL5187885

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187885.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187885.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187885.sdf

Formula	C₂₂H₂₃N₇O₂S
MW	449.53
InChIKey	MDLHMWDJSUJDBH-OCEIMPISNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	4.6751
PSA	124.28
MR	129.343
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.59775
PM7_Total_Energy_ev	-5081.34251
PM7_Electronic_Energy_ev	-45418.41341
PM7_Dipole_Debye	7.99258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.141
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	415.01
PM7_COSMO_Volue_cubic_ang	515.21
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	8.141
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-4.4515
PM7_Electronigativity_ev	4.4515
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	2.685438711207481
OPENEYE_Name	~{N}2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-~{N}4-(1~{H}-indazol-6-yl)-5-methyl-pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CCS(=O)(=O)CC5)C
Canonical_SMILES	Cc1cnc(nc1Nc1ccc2c(c1)[nH]nc2)Nc1ccc(cc1)N1CCS(=O)(=O)CC1
InChI	1/C22H23N7O2S/c1-15-13-23-22(27-21(15)25-18-3-2-16-14-24-28-20(16)12-18)26-17-4-6-19(7-5-17)29-8-10-32(30,31)11-9-29/h2-7,12-14H,8-11H2,1H3,(H,24,28)(H2,23,25,26,27)/f/h25-26,28H
InChI_3D	1S/C22H23N7O2S/c1-15-13-23-22(27-21(15)25-18-3-2-16-14-24-28-20(16)12-18)26-17-4-6-19(7-5-17)29-8-10-32(30,31)11-9-29/h2-7,12-14H,8-11H2,1H3,(H,24,28)(H2,23,25,26,27)
AuxInfo	1/1/N:22,1,4,5,6,2,3,18,19,20,21,7,9,8,11,10,14,15,13,12,16,17,23,24,28,29,25,26,27,30,31,32/E:(4,5)(6,7)(8,9)(10,11)(30,31)/F:m/E:m/CRV:32.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1s8;d9;s7d10;s2d3;s5d6;s4d7;s11;;;;s18;s19;s11;s9d17;d8;d16s17;s12s24;s13s18s19;s15s16;s14s17;;;s20s21d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s26;s28;s29;/rC:.868,-.4979,0;-5.1966,-2.0246,0;-4.3204,-3.5221,0;;-4.329,-1.5169,0;-3.4528,-3.0144,0;.868,1.5137,0;2.6938,-.3126,0;-3.4671,.9955,0;1.736,-.0013,0;-2.5981,1.5006,0;1.736,1.0058,0;-5.1879,-3.0246,0;-3.4527,-2.0093,0;0,1.0058,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.0423,-4.5296,0;-6.9185,-3.0321,0;-6.9099,-5.0372,0;-7.7861,-3.5397,0;-2.5997,2.5006,0;-3.47,-.0094,0;3.2858,.5022,0;-1.7264,.0008,0;2.6938,1.3168,0;-6.051,-3.5296,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-8.1209,-5.4872,0;-8.7716,-4.375,0;-7.7862,-4.5449,0;.8677,-.9979,0;-5.6314,-1.7777,0;-4.3182,-4.0221,0;-.4327,-.2506,0;-4.3333,-1.017,0;-3.019,-3.2632,0;.868,2.0137,0;2.8483,-.7881,0;-3.9001,1.2455,0;-5.5505,-4.439,0;-5.8681,-4.9983,0;-7.2417,-2.6506,0;-6.5985,-2.6478,0;-6.5855,-5.4177,0;-7.2275,-5.4234,0;-8.2783,-3.6275,0;-7.9589,-3.0705,0;-2.0997,2.5014,0;-3.0997,2.4999,0;-2.6004,3.0006,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;
Duplicates	CHEMBL5187885
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187885.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187885.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187885.sdf