CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102167 (2331)

Formula C₂₅H₂₉N₃O₆S₂

MW 531.64

InChIKey QUGZPYQHLGMTFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.52

logP 5.5011

PSA 138.64

MR 140.993

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.49212

PM7_Total_Energy_ev -6145.36745

PM7_Electronic_Energy_ev -54791.59547

PM7_Dipole_Debye 5.14568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 514.21

PM7_COSMO_Volue_cubic_ang 616.98

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -4.6615

PM7_Electronigativity_ev 4.6615

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 2.5945769850746268

OPENEYE_Name ~{N}-[2-[4-(methanesulfonamido)phenoxy]ethyl]-~{N}-[2-[4-(methanesulfonamido)phenyl]ethyl]benzamide

SMILES c1ccc(cc1)C(=O)N(CCc2ccc(cc2)NS(=O)(=O)C)CCOc3ccc(cc3)NS(=O)(=O)C

Canonical_SMILES O=C(c1ccccc1)N(CCc1ccc(cc1)NS(=O)(=O)C)CCOc1ccc(cc1)NS(=O)(=O)C

InChI 1/C25H29N3O6S2/c1-35(30,31)26-22-10-8-20(9-11-22)16-17-28(25(29)21-6-4-3-5-7-21)18-19-34-24-14-12-23(13-15-24)27-36(2,32)33/h3-15,26-27H,16-19H2,1-2H3

InChI_3D 1S/C25H29N3O6S2/c1-35(30,31)26-22-10-8-20(9-11-22)16-17-28(25(29)21-6-4-3-5-7-21)18-19-34-24-14-12-23(13-15-24)27-36(2,32)33/h3-15,26-27H,16-19H2,1-2H3

AuxInfo 1/0/N:20,21,1,2,3,4,5,6,7,8,9,10,11,12,13,22,23,24,25,15,14,16,17,18,19,26,27,28,29,30,31,32,33,34,35,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(30,31)(32,33)/CRV:35.6,36.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7;s8d9;s10d11;s12d13;s14;;;s15;s22;;s24;s16;s17;s19s23s24;d19;;;;;s18s25;s20s26d30d31;s21s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4612,1.7604,0;-4.3287,3.2629,0;-4.3317,1.2578,0;-5.1992,2.7603,0;1.744,7.7656,0;.8765,9.2681,0;.8734,7.263,0;.0059,8.7655,0;0,2.0104,0;-3.4641,2.7604,0;-5.2052,1.7552,0;1.7411,8.7656,0;0,7.7604,0;0,3.7604,0;-6.7207,-1.1198,0;3.2566,11.6406,0;-2.5981,3.2604,0;-1.7321,3.7604,0;-.866,5.2604,0;-.866,6.2604,0;-6.7207,.8802,0;3.2566,9.6406,0;-.866,4.2604,0;.866,4.2604,0;-7.7207,-.1198,0;-5.7207,-.1198,0;4.2566,10.6406,0;2.2566,10.6406,0;-.866,7.2604,0;-6.7207,-.1198,0;3.2566,10.6406,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0278,1.511,0;-4.328,3.7629,0;-4.3303,.7578,0;-5.6315,3.0116,0;2.1773,7.5162,0;.8772,9.7681,0;.8749,6.763,0;-.4263,9.0168,0;-6.2207,-1.1198,0;-7.2207,-1.1198,0;-6.7207,-1.6198,0;2.7566,11.6406,0;3.7566,11.6406,0;3.2566,12.1406,0;-2.3481,2.8274,0;-2.8481,3.6934,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-.366,5.2604,0;-1.366,5.2604,0;-1.366,6.2604,0;-.366,6.2604,0;-7.1537,1.1302,0;3.6896,9.3906,0;

Duplicates CHEMBL102167

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102167.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102167.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102167.sdf

Formula	C₂₅H₂₉N₃O₆S₂
MW	531.64
InChIKey	QUGZPYQHLGMTFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.52
logP	5.5011
PSA	138.64
MR	140.993
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.49212
PM7_Total_Energy_ev	-6145.36745
PM7_Electronic_Energy_ev	-54791.59547
PM7_Dipole_Debye	5.14568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	514.21
PM7_COSMO_Volue_cubic_ang	616.98
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-4.6615
PM7_Electronigativity_ev	4.6615
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	2.5945769850746268
OPENEYE_Name	~{N}-[2-[4-(methanesulfonamido)phenoxy]ethyl]-~{N}-[2-[4-(methanesulfonamido)phenyl]ethyl]benzamide
SMILES	c1ccc(cc1)C(=O)N(CCc2ccc(cc2)NS(=O)(=O)C)CCOc3ccc(cc3)NS(=O)(=O)C
Canonical_SMILES	O=C(c1ccccc1)N(CCc1ccc(cc1)NS(=O)(=O)C)CCOc1ccc(cc1)NS(=O)(=O)C
InChI	1/C25H29N3O6S2/c1-35(30,31)26-22-10-8-20(9-11-22)16-17-28(25(29)21-6-4-3-5-7-21)18-19-34-24-14-12-23(13-15-24)27-36(2,32)33/h3-15,26-27H,16-19H2,1-2H3
InChI_3D	1S/C25H29N3O6S2/c1-35(30,31)26-22-10-8-20(9-11-22)16-17-28(25(29)21-6-4-3-5-7-21)18-19-34-24-14-12-23(13-15-24)27-36(2,32)33/h3-15,26-27H,16-19H2,1-2H3
AuxInfo	1/0/N:20,21,1,2,3,4,5,6,7,8,9,10,11,12,13,22,23,24,25,15,14,16,17,18,19,26,27,28,29,30,31,32,33,34,35,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(30,31)(32,33)/CRV:35.6,36.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7;s8d9;s10d11;s12d13;s14;;;s15;s22;;s24;s16;s17;s19s23s24;d19;;;;;s18s25;s20s26d30d31;s21s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4612,1.7604,0;-4.3287,3.2629,0;-4.3317,1.2578,0;-5.1992,2.7603,0;1.744,7.7656,0;.8765,9.2681,0;.8734,7.263,0;.0059,8.7655,0;0,2.0104,0;-3.4641,2.7604,0;-5.2052,1.7552,0;1.7411,8.7656,0;0,7.7604,0;0,3.7604,0;-6.7207,-1.1198,0;3.2566,11.6406,0;-2.5981,3.2604,0;-1.7321,3.7604,0;-.866,5.2604,0;-.866,6.2604,0;-6.7207,.8802,0;3.2566,9.6406,0;-.866,4.2604,0;.866,4.2604,0;-7.7207,-.1198,0;-5.7207,-.1198,0;4.2566,10.6406,0;2.2566,10.6406,0;-.866,7.2604,0;-6.7207,-.1198,0;3.2566,10.6406,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0278,1.511,0;-4.328,3.7629,0;-4.3303,.7578,0;-5.6315,3.0116,0;2.1773,7.5162,0;.8772,9.7681,0;.8749,6.763,0;-.4263,9.0168,0;-6.2207,-1.1198,0;-7.2207,-1.1198,0;-6.7207,-1.6198,0;2.7566,11.6406,0;3.7566,11.6406,0;3.2566,12.1406,0;-2.3481,2.8274,0;-2.8481,3.6934,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-.366,5.2604,0;-1.366,5.2604,0;-1.366,6.2604,0;-.366,6.2604,0;-7.1537,1.1302,0;3.6896,9.3906,0;
Duplicates	CHEMBL102167
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102167.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102167.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102167.sdf