CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100822 (865)

Formula C₂₄H₄₁NO₄S

MW 439.65

InChIKey HGTZFPVVZWVXHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 16

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.34

logP 7.5128

PSA 80.85

MR 128.034

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.79962

PM7_Total_Energy_ev -5047.31633

PM7_Electronic_Energy_ev -44150.1005

PM7_Dipole_Debye 4.73445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev 0.01

PM7_COSMO_Area_square_ang 505.12

PM7_COSMO_Volue_cubic_ang 583.56

PM7_Electron_Affinity_ev -0.01

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 9.338

PM7_Global_Hardness_ev 4.669

PM7_Global_Softness_ev 0.21417862497322768

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -1.16725

PM7_Electrophilicity_ev 2.3245107089312484

OPENEYE_Name decyl 2-[(2,6-diisopropylphenyl)sulfamoyl]acetate

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

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

InChI 1/C24H41NO4S/c1-6-7-8-9-10-11-12-13-17-29-23(26)18-30(27,28)25-24-21(19(2)3)15-14-16-22(24)20(4)5/h14-16,19-20,25H,6-13,17-18H2,1-5H3

InChI_3D 1S/C24H41NO4S/c1-6-7-8-9-10-11-12-13-17-29-23(26)18-30(27,28)25-24-21(19(2)3)15-14-16-22(24)20(4)5/h14-16,19-20,25H,6-13,17-18H2,1-5H3

AuxInfo 1/0/N:8,9,10,11,12,14,15,16,17,18,19,20,21,1,2,3,22,13,23,24,4,5,7,6,25,26,27,28,29,30/E:(2,3,4,5)(15,16)(19,20)(21,22)(27,28)/CRV:30.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s8;s14;s15;s16;s17;s18;s19;s20;s21;s4s9s10;s5s11s12;s6;d7;;;s7s22;s13s25d27d28;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;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.134,5.9925,0;-4.634,15.5187,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;.366,5.1264,0;-4.134,14.6527,0;-3.634,13.7867,0;-3.134,12.9207,0;-2.634,12.0546,0;-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;-4.201,15.7687,0;-5.067,15.2687,0;-4.884,15.9517,0;-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;-4.567,14.4027,0;-3.701,14.9027,0;-4.067,13.5367,0;-3.201,14.0367,0;-3.567,12.6707,0;-2.701,13.1707,0;-3.067,11.8046,0;-2.201,12.3046,0;-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 CHEMBL100822

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100822.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100822.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100822.sdf

Formula	C₂₄H₄₁NO₄S
MW	439.65
InChIKey	HGTZFPVVZWVXHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	16
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.34
logP	7.5128
PSA	80.85
MR	128.034
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.79962
PM7_Total_Energy_ev	-5047.31633
PM7_Electronic_Energy_ev	-44150.1005
PM7_Dipole_Debye	4.73445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	0.01
PM7_COSMO_Area_square_ang	505.12
PM7_COSMO_Volue_cubic_ang	583.56
PM7_Electron_Affinity_ev	-0.01
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	9.338
PM7_Global_Hardness_ev	4.669
PM7_Global_Softness_ev	0.21417862497322768
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-1.16725
PM7_Electrophilicity_ev	2.3245107089312484
OPENEYE_Name	decyl 2-[(2,6-diisopropylphenyl)sulfamoyl]acetate
SMILES	c1cc(c(c(c1)C(C)C)NS(=O)(=O)CC(=O)OCCCCCCCCCC)C(C)C
Canonical_SMILES	CCCCCCCCCCOC(=O)CS(=O)(=O)Nc1c(cccc1C(C)C)C(C)C
InChI	1/C24H41NO4S/c1-6-7-8-9-10-11-12-13-17-29-23(26)18-30(27,28)25-24-21(19(2)3)15-14-16-22(24)20(4)5/h14-16,19-20,25H,6-13,17-18H2,1-5H3
InChI_3D	1S/C24H41NO4S/c1-6-7-8-9-10-11-12-13-17-29-23(26)18-30(27,28)25-24-21(19(2)3)15-14-16-22(24)20(4)5/h14-16,19-20,25H,6-13,17-18H2,1-5H3
AuxInfo	1/0/N:8,9,10,11,12,14,15,16,17,18,19,20,21,1,2,3,22,13,23,24,4,5,7,6,25,26,27,28,29,30/E:(2,3,4,5)(15,16)(19,20)(21,22)(27,28)/CRV:30.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s8;s14;s15;s16;s17;s18;s19;s20;s21;s4s9s10;s5s11s12;s6;d7;;;s7s22;s13s25d27d28;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;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.134,5.9925,0;-4.634,15.5187,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;.366,5.1264,0;-4.134,14.6527,0;-3.634,13.7867,0;-3.134,12.9207,0;-2.634,12.0546,0;-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;-4.201,15.7687,0;-5.067,15.2687,0;-4.884,15.9517,0;-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;-4.567,14.4027,0;-3.701,14.9027,0;-4.067,13.5367,0;-3.201,14.0367,0;-3.567,12.6707,0;-2.701,13.1707,0;-3.067,11.8046,0;-2.201,12.3046,0;-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	CHEMBL100822
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100822.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100822.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100822.sdf