CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100987 (1044)

Formula C₂₄H₃₄N₂O₃S

MW 430.6

InChIKey PSBVMZBAKZHHIG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 1

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 5.36

logP 6.2661

PSA 74.86

MR 125.49

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.60514

PM7_Total_Energy_ev -4842.5203

PM7_Electronic_Energy_ev -46586.74488

PM7_Dipole_Debye 6.29797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 426.81

PM7_COSMO_Volue_cubic_ang 556.8

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 9.055

PM7_Global_Hardness_ev 4.5275

PM7_Global_Softness_ev 0.22087244616234125

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -1.131875

PM7_Electrophilicity_ev 2.4504483986747654

OPENEYE_Name ~{N}-benzyl-2-[(2,6-diisopropylphenyl)sulfamoyl]-~{N}-isopropyl-acetamide

SMILES c1ccc(cc1)CN(C(=O)CS(=O)(=O)Nc2c(cccc2C(C)C)C(C)C)C(C)C

Canonical_SMILES CC(N(C(=O)CS(=O)(=O)Nc1c(cccc1C(C)C)C(C)C)Cc1ccccc1)C

InChI 1/C24H34N2O3S/c1-17(2)21-13-10-14-22(18(3)4)24(21)25-30(28,29)16-23(27)26(19(5)6)15-20-11-8-7-9-12-20/h7-14,17-19,25H,15-16H2,1-6H3

InChI_3D 1S/C24H34N2O3S/c1-17(2)21-13-10-14-22(18(3)4)24(21)25-30(28,29)16-23(27)26(19(5)6)15-20-11-8-7-9-12-20/h7-14,17-19,25H,15-16H2,1-6H3

AuxInfo 1/0/N:14,15,16,17,18,19,1,2,3,4,5,6,7,8,20,21,22,23,24,9,10,11,13,12,25,26,27,28,29,30/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)(17,18)(21,22)(28,29)/CRV:30.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;;;;;;s9;s13;s10s14s15;s11s16s17;s18s19;s12;s13s20s24;d13;;;s21s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;6.7207,4.8906,0;-.8675,1.5027,0;.8675,1.5027,0;5.8561,5.3931,0;6.7236,3.8906,0;0,2.0104,0;4.9856,4.8905,0;5.8531,3.388,0;4.9796,3.8854,0;.866,4.5104,0;4.6236,6.2576,0;3.2565,5.8956,0;6.856,2.3909,0;5.859,1.388,0;-1.366,3.6444,0;-.366,5.3764,0;0,3.0104,0;1.7321,4.0104,0;4.121,5.3931,0;5.856,2.388,0;-.866,4.5104,0;3.4641,3.0104,0;0,4.0104,0;.866,5.5104,0;2.0981,2.6444,0;3.0981,4.3764,0;2.5981,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;7.1537,5.1406,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8568,5.8931,0;7.157,3.6412,0;4.1913,6.5089,0;5.0559,6.0064,0;4.8749,6.6899,0;3.0052,5.4634,0;3.5078,6.3279,0;2.8242,6.1469,0;6.8575,1.8909,0;6.8545,2.8909,0;7.356,2.3924,0;5.359,1.3865,0;6.359,1.3895,0;5.8605,.888,0;-1.799,3.8944,0;-.933,3.3944,0;-1.616,3.2114,0;.067,5.1264,0;-.799,5.6264,0;-.116,5.8094,0;-.5,3.0104,0;.5,3.0104,0;1.4821,3.5774,0;1.9821,4.4434,0;3.8698,4.9608,0;5.356,2.3865,0;-1.299,4.7604,0;3.4641,2.5104,0;

Duplicates CHEMBL100987

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100987.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100987.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100987.sdf

Formula	C₂₄H₃₄N₂O₃S
MW	430.6
InChIKey	PSBVMZBAKZHHIG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	1
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	5.36
logP	6.2661
PSA	74.86
MR	125.49
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.60514
PM7_Total_Energy_ev	-4842.5203
PM7_Electronic_Energy_ev	-46586.74488
PM7_Dipole_Debye	6.29797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	426.81
PM7_COSMO_Volue_cubic_ang	556.8
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	9.055
PM7_Global_Hardness_ev	4.5275
PM7_Global_Softness_ev	0.22087244616234125
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-1.131875
PM7_Electrophilicity_ev	2.4504483986747654
OPENEYE_Name	~{N}-benzyl-2-[(2,6-diisopropylphenyl)sulfamoyl]-~{N}-isopropyl-acetamide
SMILES	c1ccc(cc1)CN(C(=O)CS(=O)(=O)Nc2c(cccc2C(C)C)C(C)C)C(C)C
Canonical_SMILES	CC(N(C(=O)CS(=O)(=O)Nc1c(cccc1C(C)C)C(C)C)Cc1ccccc1)C
InChI	1/C24H34N2O3S/c1-17(2)21-13-10-14-22(18(3)4)24(21)25-30(28,29)16-23(27)26(19(5)6)15-20-11-8-7-9-12-20/h7-14,17-19,25H,15-16H2,1-6H3
InChI_3D	1S/C24H34N2O3S/c1-17(2)21-13-10-14-22(18(3)4)24(21)25-30(28,29)16-23(27)26(19(5)6)15-20-11-8-7-9-12-20/h7-14,17-19,25H,15-16H2,1-6H3
AuxInfo	1/0/N:14,15,16,17,18,19,1,2,3,4,5,6,7,8,20,21,22,23,24,9,10,11,13,12,25,26,27,28,29,30/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)(17,18)(21,22)(28,29)/CRV:30.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;;;;;;s9;s13;s10s14s15;s11s16s17;s18s19;s12;s13s20s24;d13;;;s21s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;6.7207,4.8906,0;-.8675,1.5027,0;.8675,1.5027,0;5.8561,5.3931,0;6.7236,3.8906,0;0,2.0104,0;4.9856,4.8905,0;5.8531,3.388,0;4.9796,3.8854,0;.866,4.5104,0;4.6236,6.2576,0;3.2565,5.8956,0;6.856,2.3909,0;5.859,1.388,0;-1.366,3.6444,0;-.366,5.3764,0;0,3.0104,0;1.7321,4.0104,0;4.121,5.3931,0;5.856,2.388,0;-.866,4.5104,0;3.4641,3.0104,0;0,4.0104,0;.866,5.5104,0;2.0981,2.6444,0;3.0981,4.3764,0;2.5981,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;7.1537,5.1406,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8568,5.8931,0;7.157,3.6412,0;4.1913,6.5089,0;5.0559,6.0064,0;4.8749,6.6899,0;3.0052,5.4634,0;3.5078,6.3279,0;2.8242,6.1469,0;6.8575,1.8909,0;6.8545,2.8909,0;7.356,2.3924,0;5.359,1.3865,0;6.359,1.3895,0;5.8605,.888,0;-1.799,3.8944,0;-.933,3.3944,0;-1.616,3.2114,0;.067,5.1264,0;-.799,5.6264,0;-.116,5.8094,0;-.5,3.0104,0;.5,3.0104,0;1.4821,3.5774,0;1.9821,4.4434,0;3.8698,4.9608,0;5.356,2.3865,0;-1.299,4.7604,0;3.4641,2.5104,0;
Duplicates	CHEMBL100987
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100987.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100987.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100987.sdf