CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103757_m2 (3867)

Formula C₂₅H₂₉N₂O₄S

MW 453.58

InChIKey CEMPNXXKSCGMCO-CKFYMFOVNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 4.9803

PSA 98.72

MR 126.202

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.81191

PM7_Total_Energy_ev -5186.46758

PM7_Electronic_Energy_ev -50252.86032

PM7_Dipole_Debye 7.25383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.157

PM7_LUMO_Energy_ev -4.522

PM7_COSMO_Area_square_ang 416.81

PM7_COSMO_Volue_cubic_ang 557.93

PM7_Electron_Affinity_ev 4.522

PM7_Ionization_Energy_ev 12.157

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -8.3395

PM7_Electronigativity_ev 8.3395

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 9.10900592665357

OPENEYE_Name 2-(4-sulfamoylphenyl)ethyl 2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)acetate

SMILES c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)OCCc3ccc(cc3)S(=O)(=O)N)CC

Canonical_SMILES CCc1cc(cc([n+]1CC(=O)OCCc1ccc(cc1)S(=O)(=O)N)CC)c1ccccc1

InChI 1/C25H29N2O4S/c1-3-22-16-21(20-8-6-5-7-9-20)17-23(4-2)27(22)18-25(28)31-15-14-19-10-12-24(13-11-19)32(26,29)30/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H2,26,29,30)/q+1/f/h26H2

InChI_3D 1S/C25H29N2O4S/c1-3-22-16-21(20-8-6-5-7-9-20)17-23(4-2)27(22)18-25(28)31-15-14-19-10-12-24(13-11-19)32(26,29)30/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H2,26,29,30)/q+1

AuxInfo 1/1/N:19,20,22,23,1,2,3,4,5,6,7,8,9,21,25,10,11,24,14,12,13,16,17,15,18,27,26,28,29,30,31,32/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(22,23)(29,30)/F:m/E:m/CRV:27+1,32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;s10;d11;;;;s14;s16s19;s17s20;s18;s21;d16s17s24;;d18;;;s18s25;s15s27d29d30;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;/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;-1.866,10.5208,0;.134,10.5208,0;-.866,4.5104,0;-.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;

Duplicates CHEMBL103757_m2;CHEMBL1179897

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103757_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103757_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103757_m2.sdf

Formula	C₂₅H₂₉N₂O₄S
MW	453.58
InChIKey	CEMPNXXKSCGMCO-CKFYMFOVNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	4.9803
PSA	98.72
MR	126.202
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.81191
PM7_Total_Energy_ev	-5186.46758
PM7_Electronic_Energy_ev	-50252.86032
PM7_Dipole_Debye	7.25383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.157
PM7_LUMO_Energy_ev	-4.522
PM7_COSMO_Area_square_ang	416.81
PM7_COSMO_Volue_cubic_ang	557.93
PM7_Electron_Affinity_ev	4.522
PM7_Ionization_Energy_ev	12.157
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-8.3395
PM7_Electronigativity_ev	8.3395
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	9.10900592665357
OPENEYE_Name	2-(4-sulfamoylphenyl)ethyl 2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)acetate
SMILES	c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)OCCc3ccc(cc3)S(=O)(=O)N)CC
Canonical_SMILES	CCc1cc(cc([n+]1CC(=O)OCCc1ccc(cc1)S(=O)(=O)N)CC)c1ccccc1
InChI	1/C25H29N2O4S/c1-3-22-16-21(20-8-6-5-7-9-20)17-23(4-2)27(22)18-25(28)31-15-14-19-10-12-24(13-11-19)32(26,29)30/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H2,26,29,30)/q+1/f/h26H2
InChI_3D	1S/C25H29N2O4S/c1-3-22-16-21(20-8-6-5-7-9-20)17-23(4-2)27(22)18-25(28)31-15-14-19-10-12-24(13-11-19)32(26,29)30/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H2,26,29,30)/q+1
AuxInfo	1/1/N:19,20,22,23,1,2,3,4,5,6,7,8,9,21,25,10,11,24,14,12,13,16,17,15,18,27,26,28,29,30,31,32/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(22,23)(29,30)/F:m/E:m/CRV:27+1,32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;s10;d11;;;;s14;s16s19;s17s20;s18;s21;d16s17s24;;d18;;;s18s25;s15s27d29d30;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;/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;-1.866,10.5208,0;.134,10.5208,0;-.866,4.5104,0;-.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;
Duplicates	CHEMBL103757_m2;CHEMBL1179897
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103757_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103757_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103757_m2.sdf