CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103249 (3349)

Formula C₂₃H₂₆N₂O₄S

MW 426.53

InChIKey NSXHCQYUSBIMAJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.8351

PSA 84.09

MR 120.328

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.99401

PM7_Total_Energy_ev -4906.00761

PM7_Electronic_Energy_ev -41052.3168

PM7_Dipole_Debye 3.08907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.346

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 433.4

PM7_COSMO_Volue_cubic_ang 516.22

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 8.346

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -4.453

PM7_Electronigativity_ev 4.453

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 2.546777421012073

OPENEYE_Name ~{N}-[2-[4-(methanesulfonamido)phenyl]ethyl]-~{N}-[2-(1-naphthyloxy)ethyl]acetamide

SMILES c1ccc2c(c1)cccc2OCCN(C(=O)C)CCc3ccc(cc3)NS(=O)(=O)C

Canonical_SMILES CC(=O)N(CCc1ccc(cc1)NS(=O)(=O)C)CCOc1cccc2c1cccc2

InChI 1/C23H26N2O4S/c1-18(26)25(15-14-19-10-12-21(13-11-19)24-30(2,27)28)16-17-29-23-9-5-7-20-6-3-4-8-22(20)23/h3-13,24H,14-17H2,1-2H3

InChI_3D 1S/C23H26N2O4S/c1-18(26)25(15-14-19-10-12-21(13-11-19)24-30(2,27)28)16-17-29-23-9-5-7-20-6-3-4-8-22(20)23/h3-13,24H,14-17H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,4,6,5,11,7,8,9,10,20,21,22,23,17,14,12,15,13,16,24,25,26,27,28,29,30/E:(10,11)(12,13)(27,28)/CRV:30.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;d4s6;d5s12;s7d8;s9d10;d11s13;;s17;;s14;s20;;s22;s15;s17s21s22;d17;;;s16s23;s19s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;-.8804,7.5006,0;.8546,7.5053,0;-.8831,8.5058,0;.8519,8.5105,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;-.0116,7.0054,0;-.0169,9.0158,0;2.6012,1.5124,0;-.8682,3.5031,0;-1.7356,4.0008,0;-1.7543,11.0112,0;-.0089,6.0054,0;-.0062,5.0054,0;.8638,3.5078,0;1.7312,3.0101,0;-.0196,10.0158,0;-.0035,4.0055,0;-.8656,2.5031,0;-.3893,11.3809,0;-1.3846,9.6462,0;2.5985,2.5124,0;-.887,10.5135,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;-1.3124,7.2488,0;1.2879,7.2558,0;-1.3175,8.7534,0;1.285,8.7603,0;3.9064,1.258,0;-1.9844,3.5671,0;-1.4867,4.4345,0;-2.1693,4.2497,0;-2.0032,10.5775,0;-1.5055,11.4449,0;-2.188,11.26,0;.4911,6.0068,0;-.5089,6.0041,0;.4938,5.0068,0;-.5062,5.0041,0;.615,3.0741,0;1.1127,3.9414,0;1.98,3.4438,0;1.4823,2.5764,0;.4127,10.267,0;

Duplicates CHEMBL103249

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103249.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103249.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103249.sdf

Formula	C₂₃H₂₆N₂O₄S
MW	426.53
InChIKey	NSXHCQYUSBIMAJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.8351
PSA	84.09
MR	120.328
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.99401
PM7_Total_Energy_ev	-4906.00761
PM7_Electronic_Energy_ev	-41052.3168
PM7_Dipole_Debye	3.08907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.346
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	433.4
PM7_COSMO_Volue_cubic_ang	516.22
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	8.346
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-4.453
PM7_Electronigativity_ev	4.453
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	2.546777421012073
OPENEYE_Name	~{N}-[2-[4-(methanesulfonamido)phenyl]ethyl]-~{N}-[2-(1-naphthyloxy)ethyl]acetamide
SMILES	c1ccc2c(c1)cccc2OCCN(C(=O)C)CCc3ccc(cc3)NS(=O)(=O)C
Canonical_SMILES	CC(=O)N(CCc1ccc(cc1)NS(=O)(=O)C)CCOc1cccc2c1cccc2
InChI	1/C23H26N2O4S/c1-18(26)25(15-14-19-10-12-21(13-11-19)24-30(2,27)28)16-17-29-23-9-5-7-20-6-3-4-8-22(20)23/h3-13,24H,14-17H2,1-2H3
InChI_3D	1S/C23H26N2O4S/c1-18(26)25(15-14-19-10-12-21(13-11-19)24-30(2,27)28)16-17-29-23-9-5-7-20-6-3-4-8-22(20)23/h3-13,24H,14-17H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,4,6,5,11,7,8,9,10,20,21,22,23,17,14,12,15,13,16,24,25,26,27,28,29,30/E:(10,11)(12,13)(27,28)/CRV:30.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;d4s6;d5s12;s7d8;s9d10;d11s13;;s17;;s14;s20;;s22;s15;s17s21s22;d17;;;s16s23;s19s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;-.8804,7.5006,0;.8546,7.5053,0;-.8831,8.5058,0;.8519,8.5105,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;-.0116,7.0054,0;-.0169,9.0158,0;2.6012,1.5124,0;-.8682,3.5031,0;-1.7356,4.0008,0;-1.7543,11.0112,0;-.0089,6.0054,0;-.0062,5.0054,0;.8638,3.5078,0;1.7312,3.0101,0;-.0196,10.0158,0;-.0035,4.0055,0;-.8656,2.5031,0;-.3893,11.3809,0;-1.3846,9.6462,0;2.5985,2.5124,0;-.887,10.5135,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;-1.3124,7.2488,0;1.2879,7.2558,0;-1.3175,8.7534,0;1.285,8.7603,0;3.9064,1.258,0;-1.9844,3.5671,0;-1.4867,4.4345,0;-2.1693,4.2497,0;-2.0032,10.5775,0;-1.5055,11.4449,0;-2.188,11.26,0;.4911,6.0068,0;-.5089,6.0041,0;.4938,5.0068,0;-.5062,5.0041,0;.615,3.0741,0;1.1127,3.9414,0;1.98,3.4438,0;1.4823,2.5764,0;.4127,10.267,0;
Duplicates	CHEMBL103249
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103249.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103249.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103249.sdf