CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199911 (2542903)

Formula C₂₃H₃₅ClN₆O₄S

MW 527.08

InChIKey QUSPLYDLBPTSTC-SPEPDGBUNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.73

logP 6.2785

PSA 143.58

MR 140.963

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.09974

PM7_Total_Energy_ev -6040.2365

PM7_Electronic_Energy_ev -58449.90476

PM7_Dipole_Debye 5.57051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 515.12

PM7_COSMO_Volue_cubic_ang 632.27

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 3.010579480502985

OPENEYE_Name ~{tert}-butyl (2~{S})-2-[[4-[4-(butylsulfonylamino)anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-methyl-pentanoate

SMILES c1cc(ccc1Nc2nc(nc(n2)Cl)NC(C(=O)OC(C)(C)C)CC(C)C)NS(=O)(=O)CCCC

Canonical_SMILES CCCCS(=O)(=O)Nc1ccc(cc1)Nc1nc(Cl)nc(n1)N[C@H](C(=O)OC(C)(C)C)CC(C)C

InChI 1/C23H35ClN6O4S/c1-7-8-13-35(32,33)30-17-11-9-16(10-12-17)25-21-27-20(24)28-22(29-21)26-18(14-15(2)3)19(31)34-23(4,5)6/h9-12,15,18,30H,7-8,13-14H2,1-6H3,(H2,25,26,27,28,29)/f/h25-26H

InChI_3D 1S/C23H35ClN6O4S/c1-7-8-13-35(32,33)30-17-11-9-16(10-12-17)25-21-27-20(24)28-22(29-21)26-18(14-15(2)3)19(31)34-23(4,5)6/h9-12,15,18,30H,7-8,13-14H2,1-6H3,(H2,25,26,27,28,29)/t18-/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,1,2,3,4,20,19,22,5,6,21,10,9,7,8,23,35,27,29,25,26,24,28,30,31,32,33,34/E:(2,3)(4,5,6)(9,10)(11,12)(32,33)/F:m/E:m/CRV:35.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;s11;s17;;s18;s10s19;s12s13s19;s14s15s16;d7s8;s7d9;d8s9;s5s7;s6;s8s21;d10;;;s10s23;s20s28d31d32;s9;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s27;s28;s29;/rC:-1.7394,1.9924,0;-.0044,1.9975,0;-1.7424,2.9976,0;-.0074,3.0027,0;-.8704,1.4974,0;-.8764,3.5078,0;;.8675,-1.5027,0;1.735,0,0;1.2335,-3.8687,0;-5.219,7.745,0;3.5996,-1.7706,0;3.9656,-3.1367,0;-.7665,-5.6008,0;-1.1325,-4.2348,0;.5996,-5.2348,0;-4.3515,7.2476,0;-3.484,6.7501,0;2.2335,-2.1367,0;-2.6165,6.2527,0;1.7335,-3.0027,0;3.0996,-2.6367,0;-.2665,-4.7348,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;-.8815,5.2578,0;.8675,-2.5027,0;1.7335,-4.7348,0;-1.2516,6.6228,0;-2.2465,4.8878,0;.2335,-3.8687,0;-1.749,5.7553,0;2.6025,.4974,0;-2.1713,1.7405,0;.429,1.7481,0;-2.1769,3.245,0;.4256,3.2527,0;-5.4677,7.3113,0;-4.9703,8.1788,0;-5.6528,7.9938,0;4.0326,-2.0206,0;3.8496,-1.3376,0;3.1665,-1.5206,0;4.2156,-2.7037,0;3.7156,-3.5697,0;4.3986,-3.3867,0;-.3335,-5.8508,0;-1.1995,-5.3508,0;-1.0165,-6.0338,0;-.8825,-3.8017,0;-1.3825,-4.6678,0;-1.5655,-3.9848,0;.3496,-5.6678,0;.8496,-4.8017,0;1.0326,-5.4848,0;-4.1028,7.6813,0;-4.6003,6.8138,0;-3.2353,7.1839,0;-3.7328,6.3164,0;1.8005,-1.8867,0;2.4835,-1.7037,0;-2.3678,6.6865,0;-2.8653,5.819,0;2.1665,-3.2527,0;2.8496,-3.0697,0;-1.2998,.2462,0;-.4493,5.5091,0;.4345,-2.7527,0;

Duplicates CHEMBL5199911

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199911.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199911.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199911.sdf

Formula	C₂₃H₃₅ClN₆O₄S
MW	527.08
InChIKey	QUSPLYDLBPTSTC-SPEPDGBUNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.73
logP	6.2785
PSA	143.58
MR	140.963
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.09974
PM7_Total_Energy_ev	-6040.2365
PM7_Electronic_Energy_ev	-58449.90476
PM7_Dipole_Debye	5.57051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	515.12
PM7_COSMO_Volue_cubic_ang	632.27
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	3.010579480502985
OPENEYE_Name	~{tert}-butyl (2~{S})-2-[[4-[4-(butylsulfonylamino)anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-methyl-pentanoate
SMILES	c1cc(ccc1Nc2nc(nc(n2)Cl)NC(C(=O)OC(C)(C)C)CC(C)C)NS(=O)(=O)CCCC
Canonical_SMILES	CCCCS(=O)(=O)Nc1ccc(cc1)Nc1nc(Cl)nc(n1)N[C@H](C(=O)OC(C)(C)C)CC(C)C
InChI	1/C23H35ClN6O4S/c1-7-8-13-35(32,33)30-17-11-9-16(10-12-17)25-21-27-20(24)28-22(29-21)26-18(14-15(2)3)19(31)34-23(4,5)6/h9-12,15,18,30H,7-8,13-14H2,1-6H3,(H2,25,26,27,28,29)/f/h25-26H
InChI_3D	1S/C23H35ClN6O4S/c1-7-8-13-35(32,33)30-17-11-9-16(10-12-17)25-21-27-20(24)28-22(29-21)26-18(14-15(2)3)19(31)34-23(4,5)6/h9-12,15,18,30H,7-8,13-14H2,1-6H3,(H2,25,26,27,28,29)/t18-/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,1,2,3,4,20,19,22,5,6,21,10,9,7,8,23,35,27,29,25,26,24,28,30,31,32,33,34/E:(2,3)(4,5,6)(9,10)(11,12)(32,33)/F:m/E:m/CRV:35.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;s11;s17;;s18;s10s19;s12s13s19;s14s15s16;d7s8;s7d9;d8s9;s5s7;s6;s8s21;d10;;;s10s23;s20s28d31d32;s9;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s27;s28;s29;/rC:-1.7394,1.9924,0;-.0044,1.9975,0;-1.7424,2.9976,0;-.0074,3.0027,0;-.8704,1.4974,0;-.8764,3.5078,0;;.8675,-1.5027,0;1.735,0,0;1.2335,-3.8687,0;-5.219,7.745,0;3.5996,-1.7706,0;3.9656,-3.1367,0;-.7665,-5.6008,0;-1.1325,-4.2348,0;.5996,-5.2348,0;-4.3515,7.2476,0;-3.484,6.7501,0;2.2335,-2.1367,0;-2.6165,6.2527,0;1.7335,-3.0027,0;3.0996,-2.6367,0;-.2665,-4.7348,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;-.8815,5.2578,0;.8675,-2.5027,0;1.7335,-4.7348,0;-1.2516,6.6228,0;-2.2465,4.8878,0;.2335,-3.8687,0;-1.749,5.7553,0;2.6025,.4974,0;-2.1713,1.7405,0;.429,1.7481,0;-2.1769,3.245,0;.4256,3.2527,0;-5.4677,7.3113,0;-4.9703,8.1788,0;-5.6528,7.9938,0;4.0326,-2.0206,0;3.8496,-1.3376,0;3.1665,-1.5206,0;4.2156,-2.7037,0;3.7156,-3.5697,0;4.3986,-3.3867,0;-.3335,-5.8508,0;-1.1995,-5.3508,0;-1.0165,-6.0338,0;-.8825,-3.8017,0;-1.3825,-4.6678,0;-1.5655,-3.9848,0;.3496,-5.6678,0;.8496,-4.8017,0;1.0326,-5.4848,0;-4.1028,7.6813,0;-4.6003,6.8138,0;-3.2353,7.1839,0;-3.7328,6.3164,0;1.8005,-1.8867,0;2.4835,-1.7037,0;-2.3678,6.6865,0;-2.8653,5.819,0;2.1665,-3.2527,0;2.8496,-3.0697,0;-1.2998,.2462,0;-.4493,5.5091,0;.4345,-2.7527,0;
Duplicates	CHEMBL5199911
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199911.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199911.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199911.sdf