CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195181_p7 (2537865)

Formula C₂₂H₃₀ClN₈O₂S

MW 506.04

InChIKey KQRISAGOXBZQSI-RTWVBQSANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.83

logP 5.9757

PSA 138.82

MR 138.325

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.90603

PM7_Total_Energy_ev -5623.79582

PM7_Electronic_Energy_ev -56089.88486

PM7_Dipole_Debye 15.06103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.606

PM7_LUMO_Energy_ev -3.221

PM7_COSMO_Area_square_ang 446.01

PM7_COSMO_Volue_cubic_ang 573.45

PM7_Electron_Affinity_ev 3.221

PM7_Ionization_Energy_ev 10.606

PM7_Energy_Gap_ev 7.385

PM7_Global_Hardness_ev 3.6925

PM7_Global_Softness_ev 0.2708192281651997

PM7_Chemical_Potential_ev -6.9135

PM7_Electronigativity_ev 6.9135

PM7_Back_Donation_Energy_ev -0.923125

PM7_Electrophilicity_ev 6.4721032159783345

OPENEYE_Name ~{N}-~{tert}-butyl-3-[[5-chloro-2-[(1-piperidin-1-ium-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)NC(C)(C)C)Nc2c(cnc(n2)Nc3cnn(c3)C4CC[NH2+]CC4)Cl

Canonical_SMILES Clc1cnc(nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C)Nc1cnn(c1)C1CC[NH2+]CC1

InChI 1/C22H29ClN8O2S/c1-22(2,3)30-34(32,33)18-6-4-5-15(11-18)27-20-19(23)13-25-21(29-20)28-16-12-26-31(14-16)17-7-9-24-10-8-17/h4-6,11-14,17,24,30H,7-10H2,1-3H3,(H2,25,27,28,29)/p+1/fC22H30ClN8O2S/h24,27-28H/q+1

InChI_3D 1S/C22H29ClN8O2S/c1-22(2,3)30-34(32,33)18-6-4-5-15(11-18)27-20-19(23)13-25-21(29-20)28-16-12-26-31(14-16)17-7-9-24-10-8-17/h4-6,11-14,17,24,30H,7-10H2,1-3H3,(H2,25,27,28,29)/p+1

AuxInfo 1/1/N:19,20,21,1,2,3,14,15,16,17,4,5,6,7,8,9,18,10,11,12,13,22,34,27,23,24,28,29,25,30,26,31,32,33/E:(1,2,3)(7,8)(9,10)(32,33)/F:m/E:m/CRV:34.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;s5d7;d3s4;d6;s11;;;;s14;s15;s14s15;;;;s19s20s21;s6d13;d5;d12s13;s7s18s24;s16s17;s8s12;s9s13;s22;;;s10s30d31d32;s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;s28;s29;s30;s27;/rC:-1.5135,-3.8764,0;-.6496,-3.3726,0;-2.3847,-3.3751,0;-1.5194,-1.8713,0;4.382,1.403,0;0,1.0051,0;3.57,.0039,0;-.6481,-2.3726,0;3.4668,1.0001,0;-2.3921,-2.37,0;;.8674,-.4976,0;1.7348,1.0051,0;5.3187,-2.8071,0;6.0855,-1.2507,0;6.2205,-3.2513,0;6.9872,-1.6949,0;5.2558,-1.809,0;-4.1285,.6275,0;-3.1271,-.371,0;-5.1271,-.3739,0;-4.1271,-.3725,0;.8674,1.5126,0;5.0528,.6608,0;1.7348,0,0;4.5488,-.2082,0;7.0593,-2.6975,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.1256,-1.3725,0;-3.7576,-2.738,0;-2.7601,-1.0045,0;-3.2589,-1.8712,0;-.8653,-.5012,0;-1.512,-4.3764,0;-.2162,-3.622,0;-2.8166,-3.627,0;-1.5187,-1.3713,0;4.4866,1.8919,0;-.4337,1.2538,0;3.1975,-.3296,0;4.8218,-2.7519,0;5.1786,-3.287,0;6.3806,-.8471,0;5.7389,-.8903,0;5.9242,-3.6541,0;6.565,-3.6137,0;7.4845,-1.7472,0;7.126,-1.2146,0;4.7701,-1.9276,0;-4.6285,.6268,0;-3.6285,.6283,0;-4.1292,1.1275,0;-3.1278,.129,0;-3.1263,-.871,0;-2.6271,-.3703,0;-5.1263,-.8739,0;-5.1278,.1261,0;-5.6271,-.3746,0;7.2599,-3.1554,0;1.3004,-1.7476,0;2.6037,2.0026,0;-4.5583,-1.6231,0;7.5447,-2.5775,0;

Duplicates CHEMBL5195181_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195181_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195181_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195181_p7.sdf

Formula	C₂₂H₃₀ClN₈O₂S
MW	506.04
InChIKey	KQRISAGOXBZQSI-RTWVBQSANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.83
logP	5.9757
PSA	138.82
MR	138.325
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.90603
PM7_Total_Energy_ev	-5623.79582
PM7_Electronic_Energy_ev	-56089.88486
PM7_Dipole_Debye	15.06103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.606
PM7_LUMO_Energy_ev	-3.221
PM7_COSMO_Area_square_ang	446.01
PM7_COSMO_Volue_cubic_ang	573.45
PM7_Electron_Affinity_ev	3.221
PM7_Ionization_Energy_ev	10.606
PM7_Energy_Gap_ev	7.385
PM7_Global_Hardness_ev	3.6925
PM7_Global_Softness_ev	0.2708192281651997
PM7_Chemical_Potential_ev	-6.9135
PM7_Electronigativity_ev	6.9135
PM7_Back_Donation_Energy_ev	-0.923125
PM7_Electrophilicity_ev	6.4721032159783345
OPENEYE_Name	~{N}-~{tert}-butyl-3-[[5-chloro-2-[(1-piperidin-1-ium-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)NC(C)(C)C)Nc2c(cnc(n2)Nc3cnn(c3)C4CC[NH2+]CC4)Cl
Canonical_SMILES	Clc1cnc(nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C)Nc1cnn(c1)C1CC[NH2+]CC1
InChI	1/C22H29ClN8O2S/c1-22(2,3)30-34(32,33)18-6-4-5-15(11-18)27-20-19(23)13-25-21(29-20)28-16-12-26-31(14-16)17-7-9-24-10-8-17/h4-6,11-14,17,24,30H,7-10H2,1-3H3,(H2,25,27,28,29)/p+1/fC22H30ClN8O2S/h24,27-28H/q+1
InChI_3D	1S/C22H29ClN8O2S/c1-22(2,3)30-34(32,33)18-6-4-5-15(11-18)27-20-19(23)13-25-21(29-20)28-16-12-26-31(14-16)17-7-9-24-10-8-17/h4-6,11-14,17,24,30H,7-10H2,1-3H3,(H2,25,27,28,29)/p+1
AuxInfo	1/1/N:19,20,21,1,2,3,14,15,16,17,4,5,6,7,8,9,18,10,11,12,13,22,34,27,23,24,28,29,25,30,26,31,32,33/E:(1,2,3)(7,8)(9,10)(32,33)/F:m/E:m/CRV:34.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;s5d7;d3s4;d6;s11;;;;s14;s15;s14s15;;;;s19s20s21;s6d13;d5;d12s13;s7s18s24;s16s17;s8s12;s9s13;s22;;;s10s30d31d32;s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;s28;s29;s30;s27;/rC:-1.5135,-3.8764,0;-.6496,-3.3726,0;-2.3847,-3.3751,0;-1.5194,-1.8713,0;4.382,1.403,0;0,1.0051,0;3.57,.0039,0;-.6481,-2.3726,0;3.4668,1.0001,0;-2.3921,-2.37,0;;.8674,-.4976,0;1.7348,1.0051,0;5.3187,-2.8071,0;6.0855,-1.2507,0;6.2205,-3.2513,0;6.9872,-1.6949,0;5.2558,-1.809,0;-4.1285,.6275,0;-3.1271,-.371,0;-5.1271,-.3739,0;-4.1271,-.3725,0;.8674,1.5126,0;5.0528,.6608,0;1.7348,0,0;4.5488,-.2082,0;7.0593,-2.6975,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.1256,-1.3725,0;-3.7576,-2.738,0;-2.7601,-1.0045,0;-3.2589,-1.8712,0;-.8653,-.5012,0;-1.512,-4.3764,0;-.2162,-3.622,0;-2.8166,-3.627,0;-1.5187,-1.3713,0;4.4866,1.8919,0;-.4337,1.2538,0;3.1975,-.3296,0;4.8218,-2.7519,0;5.1786,-3.287,0;6.3806,-.8471,0;5.7389,-.8903,0;5.9242,-3.6541,0;6.565,-3.6137,0;7.4845,-1.7472,0;7.126,-1.2146,0;4.7701,-1.9276,0;-4.6285,.6268,0;-3.6285,.6283,0;-4.1292,1.1275,0;-3.1278,.129,0;-3.1263,-.871,0;-2.6271,-.3703,0;-5.1263,-.8739,0;-5.1278,.1261,0;-5.6271,-.3746,0;7.2599,-3.1554,0;1.3004,-1.7476,0;2.6037,2.0026,0;-4.5583,-1.6231,0;7.5447,-2.5775,0;
Duplicates	CHEMBL5195181_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195181_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195181_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195181_p7.sdf