CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194742 (2537373)

Formula C₂₃H₃₆N₆O₄S

MW 492.64

InChIKey ACWCTQWBGBEJSE-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

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 0

XLogP3 0

XLogP 3.66

logP 5.6251

PSA 143.58

MR 135.953

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.8569

PM7_Total_Energy_ev -5787.00447

PM7_Electronic_Energy_ev -55785.66109

PM7_Dipole_Debye 5.06338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -0.742

PM7_COSMO_Area_square_ang 495.96

PM7_COSMO_Volue_cubic_ang 613.11

PM7_Electron_Affinity_ev 0.742

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 7.959

PM7_Global_Hardness_ev 3.9795

PM7_Global_Softness_ev 0.25128785023244127

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -0.994875

PM7_Electrophilicity_ev 2.800925021987687

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

SMILES c1cc(ccc1Nc2ncnc(n2)NC(C(=O)OC(C)(C)C)CC(C)C)NS(=O)(=O)CCCC

Canonical_SMILES CCCCS(=O)(=O)Nc1ccc(cc1)Nc1ncnc(n1)N[C@H](C(=O)OC(C)(C)C)CC(C)C

InChI 1/C23H36N6O4S/c1-7-8-13-34(31,32)29-18-11-9-17(10-12-18)26-21-24-15-25-22(28-21)27-19(14-16(2)3)20(30)33-23(4,5)6/h9-12,15-16,19,29H,7-8,13-14H2,1-6H3,(H2,24,25,26,27,28)/f/h26-27H

InChI_3D 1S/C23H36N6O4S/c1-7-8-13-34(31,32)29-18-11-9-17(10-12-18)26-21-24-15-25-22(28-21)27-19(14-16(2)3)20(30)33-23(4,5)6/h9-12,15-16,19,29H,7-8,13-14H2,1-6H3,(H2,24,25,26,27,28)/t19-/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,1,2,3,4,20,19,5,22,6,7,21,10,8,9,23,24,25,27,29,26,28,30,31,32,33,34/E:(2,3)(4,5,6)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;;;;;;;;;s11;s17;;s18;s10s19;s12s13s19;s14s15s16;d5s8;s5d9;d8s9;s6s8;s7;s9s21;d10;;;s10s23;s20s28d31d32;s1;s2;s3;s4;s5;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:1.7306,-4.0027,0;2.5981,-2.5002,0;2.6012,-4.5053,0;3.4687,-3.0028,0;;1.7335,-3.0027,0;3.4746,-4.0079,0;.8675,-1.5027,0;1.735,0,0;3.6054,1.4945,0;4.9901,-9.8829,0;.6084,2.5033,0;-.3945,1.5063,0;3.1131,4.094,0;2.7431,2.7291,0;4.4781,3.724,0;4.9901,-8.8829,0;4.9901,-7.8829,0;1.6055,1.5004,0;4.9901,-6.8829,0;2.6054,1.4974,0;.6055,1.5033,0;3.6106,3.2265,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;4.9901,-4.8829,0;2.6025,.4974,0;4.1029,.627,0;5.9901,-5.8829,0;3.9901,-5.8829,0;4.108,2.359,0;4.9901,-5.8829,0;1.2972,-4.2521,0;2.5974,-2.0002,0;2.5997,-5.0053,0;3.9009,-2.7515,0;-.4337,.2487,0;4.4901,-9.8829,0;5.4901,-9.8829,0;4.9901,-10.3829,0;.1084,2.5048,0;1.1084,2.5019,0;.6099,3.0033,0;-.396,1.0063,0;-.3931,2.0063,0;-.8945,1.5078,0;3.5469,4.3427,0;2.6794,3.8453,0;2.8644,4.5278,0;2.4943,3.1628,0;2.9918,2.2953,0;2.3093,2.4804,0;4.7268,3.2902,0;4.2293,4.1577,0;4.9118,3.9727,0;5.4901,-8.8829,0;4.4901,-8.8829,0;5.4901,-7.8829,0;4.4901,-7.8829,0;1.604,1.0004,0;1.6069,2.0004,0;5.4901,-6.8829,0;4.4901,-6.8829,0;2.6069,1.9974,0;.604,1.0033,0;.4345,-2.7527,0;5.4231,-4.6329,0;3.0348,.2462,0;

Duplicates CHEMBL5194742

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194742.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194742.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194742.sdf

Formula	C₂₃H₃₆N₆O₄S
MW	492.64
InChIKey	ACWCTQWBGBEJSE-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
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	0
XLogP3	0
XLogP	3.66
logP	5.6251
PSA	143.58
MR	135.953
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.8569
PM7_Total_Energy_ev	-5787.00447
PM7_Electronic_Energy_ev	-55785.66109
PM7_Dipole_Debye	5.06338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-0.742
PM7_COSMO_Area_square_ang	495.96
PM7_COSMO_Volue_cubic_ang	613.11
PM7_Electron_Affinity_ev	0.742
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	7.959
PM7_Global_Hardness_ev	3.9795
PM7_Global_Softness_ev	0.25128785023244127
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-0.994875
PM7_Electrophilicity_ev	2.800925021987687
OPENEYE_Name	~{tert}-butyl (2~{S})-2-[[4-[4-(butylsulfonylamino)anilino]-1,3,5-triazin-2-yl]amino]-4-methyl-pentanoate
SMILES	c1cc(ccc1Nc2ncnc(n2)NC(C(=O)OC(C)(C)C)CC(C)C)NS(=O)(=O)CCCC
Canonical_SMILES	CCCCS(=O)(=O)Nc1ccc(cc1)Nc1ncnc(n1)N[C@H](C(=O)OC(C)(C)C)CC(C)C
InChI	1/C23H36N6O4S/c1-7-8-13-34(31,32)29-18-11-9-17(10-12-18)26-21-24-15-25-22(28-21)27-19(14-16(2)3)20(30)33-23(4,5)6/h9-12,15-16,19,29H,7-8,13-14H2,1-6H3,(H2,24,25,26,27,28)/f/h26-27H
InChI_3D	1S/C23H36N6O4S/c1-7-8-13-34(31,32)29-18-11-9-17(10-12-18)26-21-24-15-25-22(28-21)27-19(14-16(2)3)20(30)33-23(4,5)6/h9-12,15-16,19,29H,7-8,13-14H2,1-6H3,(H2,24,25,26,27,28)/t19-/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,1,2,3,4,20,19,5,22,6,7,21,10,8,9,23,24,25,27,29,26,28,30,31,32,33,34/E:(2,3)(4,5,6)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;;;;;;;;;s11;s17;;s18;s10s19;s12s13s19;s14s15s16;d5s8;s5d9;d8s9;s6s8;s7;s9s21;d10;;;s10s23;s20s28d31d32;s1;s2;s3;s4;s5;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:1.7306,-4.0027,0;2.5981,-2.5002,0;2.6012,-4.5053,0;3.4687,-3.0028,0;;1.7335,-3.0027,0;3.4746,-4.0079,0;.8675,-1.5027,0;1.735,0,0;3.6054,1.4945,0;4.9901,-9.8829,0;.6084,2.5033,0;-.3945,1.5063,0;3.1131,4.094,0;2.7431,2.7291,0;4.4781,3.724,0;4.9901,-8.8829,0;4.9901,-7.8829,0;1.6055,1.5004,0;4.9901,-6.8829,0;2.6054,1.4974,0;.6055,1.5033,0;3.6106,3.2265,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;4.9901,-4.8829,0;2.6025,.4974,0;4.1029,.627,0;5.9901,-5.8829,0;3.9901,-5.8829,0;4.108,2.359,0;4.9901,-5.8829,0;1.2972,-4.2521,0;2.5974,-2.0002,0;2.5997,-5.0053,0;3.9009,-2.7515,0;-.4337,.2487,0;4.4901,-9.8829,0;5.4901,-9.8829,0;4.9901,-10.3829,0;.1084,2.5048,0;1.1084,2.5019,0;.6099,3.0033,0;-.396,1.0063,0;-.3931,2.0063,0;-.8945,1.5078,0;3.5469,4.3427,0;2.6794,3.8453,0;2.8644,4.5278,0;2.4943,3.1628,0;2.9918,2.2953,0;2.3093,2.4804,0;4.7268,3.2902,0;4.2293,4.1577,0;4.9118,3.9727,0;5.4901,-8.8829,0;4.4901,-8.8829,0;5.4901,-7.8829,0;4.4901,-7.8829,0;1.604,1.0004,0;1.6069,2.0004,0;5.4901,-6.8829,0;4.4901,-6.8829,0;2.6069,1.9974,0;.604,1.0033,0;.4345,-2.7527,0;5.4231,-4.6329,0;3.0348,.2462,0;
Duplicates	CHEMBL5194742
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194742.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194742.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194742.sdf