CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102316_m2 (2464)

Formula C₂₅H₃₀N₃O₃S

MW 452.59

InChIKey XHSOSEFUXPTINC-UBZYETMGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.9442

PSA 101.52

MR 127.919

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.36478

PM7_Total_Energy_ev -5091.25842

PM7_Electronic_Energy_ev -49535.88221

PM7_Dipole_Debye 8.99855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.187

PM7_LUMO_Energy_ev -4.416

PM7_COSMO_Area_square_ang 420.45

PM7_COSMO_Volue_cubic_ang 550.48

PM7_Electron_Affinity_ev 4.416

PM7_Ionization_Energy_ev 12.187

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -8.3015

PM7_Electronigativity_ev 8.3015

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 8.868215448462232

OPENEYE_Name 2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]acetamide

SMILES c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)NCCc3ccc(cc3)S(=O)(=O)N)CC

Canonical_SMILES CCc1cc(cc([n+]1CC(=O)NCCc1ccc(cc1)S(=O)(=O)N)CC)c1ccccc1

InChI 1/C25H29N3O3S/c1-3-22-16-21(20-8-6-5-7-9-20)17-23(4-2)28(22)18-25(29)27-15-14-19-10-12-24(13-11-19)32(26,30)31/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H2-,26,27,29,30,31)/p+1/fC25H30N3O3S/h27H,26H2/q+1

InChI_3D 1S/C25H29N3O3S/c1-3-22-16-21(20-8-6-5-7-9-20)17-23(4-2)28(22)18-25(29)27-15-14-19-10-12-24(13-11-19)32(26,30)31/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H2-,26,27,29,30,31)/p+1

AuxInfo 1/6/N:19,20,22,23,1,2,3,4,5,6,7,8,9,21,25,10,11,24,14,12,13,16,17,15,18,27,28,26,29,30,31,32/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(22,23)(30,31)/F:m/E:m/CRV:28+1,29-1,32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;s10;d11;;;;s14;s16s19;s17s20;s18;s21;d16s17s24;;s18s25;d18;;;s15s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-1.7335,8.0079,0;.0015,8.0079,0;-1.7335,9.0131,0;.0015,9.0131,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.866,7.5104,0;-.866,9.5208,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-.866,6.5104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-.866,5.5104,0;0,2.0104,0;-.866,11.5208,0;-.866,4.5104,0;.866,4.5104,0;-1.866,10.5208,0;.134,10.5208,0;-.866,10.5208,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-2.1662,7.7573,0;.4341,7.7573,0;-2.1673,9.2618,0;.4352,9.2618,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-.366,6.5104,0;-1.366,6.5104,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,3.0104,0;-.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.299,11.7708,0;-.433,11.7708,0;-1.299,4.2604,0;

Duplicates CHEMBL102316_m2;CHEMBL1179837

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102316_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102316_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102316_m2.sdf

Formula	C₂₅H₃₀N₃O₃S
MW	452.59
InChIKey	XHSOSEFUXPTINC-UBZYETMGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.9442
PSA	101.52
MR	127.919
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.36478
PM7_Total_Energy_ev	-5091.25842
PM7_Electronic_Energy_ev	-49535.88221
PM7_Dipole_Debye	8.99855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.187
PM7_LUMO_Energy_ev	-4.416
PM7_COSMO_Area_square_ang	420.45
PM7_COSMO_Volue_cubic_ang	550.48
PM7_Electron_Affinity_ev	4.416
PM7_Ionization_Energy_ev	12.187
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-8.3015
PM7_Electronigativity_ev	8.3015
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	8.868215448462232
OPENEYE_Name	2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)NCCc3ccc(cc3)S(=O)(=O)N)CC
Canonical_SMILES	CCc1cc(cc([n+]1CC(=O)NCCc1ccc(cc1)S(=O)(=O)N)CC)c1ccccc1
InChI	1/C25H29N3O3S/c1-3-22-16-21(20-8-6-5-7-9-20)17-23(4-2)28(22)18-25(29)27-15-14-19-10-12-24(13-11-19)32(26,30)31/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H2-,26,27,29,30,31)/p+1/fC25H30N3O3S/h27H,26H2/q+1
InChI_3D	1S/C25H29N3O3S/c1-3-22-16-21(20-8-6-5-7-9-20)17-23(4-2)28(22)18-25(29)27-15-14-19-10-12-24(13-11-19)32(26,30)31/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H2-,26,27,29,30,31)/p+1
AuxInfo	1/6/N:19,20,22,23,1,2,3,4,5,6,7,8,9,21,25,10,11,24,14,12,13,16,17,15,18,27,28,26,29,30,31,32/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(22,23)(30,31)/F:m/E:m/CRV:28+1,29-1,32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;s10;d11;;;;s14;s16s19;s17s20;s18;s21;d16s17s24;;s18s25;d18;;;s15s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-1.7335,8.0079,0;.0015,8.0079,0;-1.7335,9.0131,0;.0015,9.0131,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.866,7.5104,0;-.866,9.5208,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-.866,6.5104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-.866,5.5104,0;0,2.0104,0;-.866,11.5208,0;-.866,4.5104,0;.866,4.5104,0;-1.866,10.5208,0;.134,10.5208,0;-.866,10.5208,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-2.1662,7.7573,0;.4341,7.7573,0;-2.1673,9.2618,0;.4352,9.2618,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-.366,6.5104,0;-1.366,6.5104,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,3.0104,0;-.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.299,11.7708,0;-.433,11.7708,0;-1.299,4.2604,0;
Duplicates	CHEMBL102316_m2;CHEMBL1179837
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102316_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102316_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102316_m2.sdf