CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101993 (2144)

Formula C₂₀H₃₃NO₃S₂

MW 399.61

InChIKey ZDTPXBFTEVACLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.09

logP 6.669

PSA 96.92

MR 115.312

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.16944

PM7_Total_Energy_ev -4328.83709

PM7_Electronic_Energy_ev -36401.04349

PM7_Dipole_Debye 3.93441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 435.65

PM7_COSMO_Volue_cubic_ang 508

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 3.0018985490287853

OPENEYE_Name ~{S}-hexyl 2-[(2,6-diisopropylphenyl)sulfamoyl]ethanethioate

SMILES c1cc(c(c(c1)C(C)C)NS(=O)(=O)CC(=O)SCCCCCC)C(C)C

Canonical_SMILES CCCCCCSC(=O)CS(=O)(=O)Nc1c(cccc1C(C)C)C(C)C

InChI 1/C20H33NO3S2/c1-6-7-8-9-13-25-19(22)14-26(23,24)21-20-17(15(2)3)11-10-12-18(20)16(4)5/h10-12,15-16,21H,6-9,13-14H2,1-5H3

InChI_3D 1S/C20H33NO3S2/c1-6-7-8-9-13-25-19(22)14-26(23,24)21-20-17(15(2)3)11-10-12-18(20)16(4)5/h10-12,15-16,21H,6-9,13-14H2,1-5H3

AuxInfo 1/0/N:8,9,10,11,12,14,15,16,17,1,2,3,18,13,19,20,4,5,7,6,21,22,23,24,25,26/E:(2,3,4,5)(11,12)(15,16)(17,18)(23,24)/CRV:26.6/rA:59nCCCCCCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s8;s14;s15;s16;s17;s4s9s10;s5s11s12;s6;d7;;;s7s18;s13s21d23d24;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.134,5.9925,0;-2.634,12.0546,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;.366,5.1264,0;-2.134,11.1886,0;-1.634,10.3226,0;-1.134,9.4566,0;-.634,8.5905,0;-.134,7.7245,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.7604,0;-1.134,5.9925,0;1.366,3.3944,0;1.7321,4.7604,0;.366,6.8585,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.201,12.3046,0;-3.067,11.8046,0;-2.884,12.4876,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;-.067,4.8764,0;.799,5.3764,0;-2.567,10.9386,0;-1.701,11.4386,0;-2.067,10.0726,0;-1.201,10.5726,0;-1.567,9.2066,0;-.701,9.7066,0;-1.067,8.3405,0;-.201,8.8405,0;-.567,7.4745,0;.299,7.9745,0;-2.1369,2.807,0;2.1369,2.807,0;-.433,4.0104,0;

Duplicates CHEMBL101993

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101993.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101993.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101993.sdf

Formula	C₂₀H₃₃NO₃S₂
MW	399.61
InChIKey	ZDTPXBFTEVACLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.09
logP	6.669
PSA	96.92
MR	115.312
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.16944
PM7_Total_Energy_ev	-4328.83709
PM7_Electronic_Energy_ev	-36401.04349
PM7_Dipole_Debye	3.93441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	435.65
PM7_COSMO_Volue_cubic_ang	508
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	3.0018985490287853
OPENEYE_Name	~{S}-hexyl 2-[(2,6-diisopropylphenyl)sulfamoyl]ethanethioate
SMILES	c1cc(c(c(c1)C(C)C)NS(=O)(=O)CC(=O)SCCCCCC)C(C)C
Canonical_SMILES	CCCCCCSC(=O)CS(=O)(=O)Nc1c(cccc1C(C)C)C(C)C
InChI	1/C20H33NO3S2/c1-6-7-8-9-13-25-19(22)14-26(23,24)21-20-17(15(2)3)11-10-12-18(20)16(4)5/h10-12,15-16,21H,6-9,13-14H2,1-5H3
InChI_3D	1S/C20H33NO3S2/c1-6-7-8-9-13-25-19(22)14-26(23,24)21-20-17(15(2)3)11-10-12-18(20)16(4)5/h10-12,15-16,21H,6-9,13-14H2,1-5H3
AuxInfo	1/0/N:8,9,10,11,12,14,15,16,17,1,2,3,18,13,19,20,4,5,7,6,21,22,23,24,25,26/E:(2,3,4,5)(11,12)(15,16)(17,18)(23,24)/CRV:26.6/rA:59nCCCCCCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s8;s14;s15;s16;s17;s4s9s10;s5s11s12;s6;d7;;;s7s18;s13s21d23d24;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.134,5.9925,0;-2.634,12.0546,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;.366,5.1264,0;-2.134,11.1886,0;-1.634,10.3226,0;-1.134,9.4566,0;-.634,8.5905,0;-.134,7.7245,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.7604,0;-1.134,5.9925,0;1.366,3.3944,0;1.7321,4.7604,0;.366,6.8585,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.201,12.3046,0;-3.067,11.8046,0;-2.884,12.4876,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;-.067,4.8764,0;.799,5.3764,0;-2.567,10.9386,0;-1.701,11.4386,0;-2.067,10.0726,0;-1.201,10.5726,0;-1.567,9.2066,0;-.701,9.7066,0;-1.067,8.3405,0;-.201,8.8405,0;-.567,7.4745,0;.299,7.9745,0;-2.1369,2.807,0;2.1369,2.807,0;-.433,4.0104,0;
Duplicates	CHEMBL101993
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101993.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101993.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101993.sdf