CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101002_m2 (1061)

Formula C₂₆H₃₁N₂O₄S

MW 467.6

InChIKey FQIDOJKNRAGLEI-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

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 4.99

logP 6.0598

PSA 98.72

MR 131.009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.39284

PM7_Total_Energy_ev -5336.02443

PM7_Electronic_Energy_ev -50217.75372

PM7_Dipole_Debye 13.47989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.496

PM7_LUMO_Energy_ev -4.762

PM7_COSMO_Area_square_ang 456.79

PM7_COSMO_Volue_cubic_ang 577.65

PM7_Electron_Affinity_ev 4.762

PM7_Ionization_Energy_ev 12.496

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -8.629

PM7_Electronigativity_ev 8.629

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 9.62757189035428

OPENEYE_Name (4-sulfamoylphenyl)methyl 2-(2,6-diisopropyl-4-phenyl-pyridin-1-ium-1-yl)acetate

SMILES c1ccc(cc1)c2cc([n+](c(c2)C(C)C)CC(=O)OCc3ccc(cc3)S(=O)(=O)N)C(C)C

Canonical_SMILES CC(c1cc(cc([n+]1CC(=O)OCc1ccc(cc1)S(=O)(=O)N)C(C)C)c1ccccc1)C

InChI 1/C26H31N2O4S/c1-18(2)24-14-22(21-8-6-5-7-9-21)15-25(19(3)4)28(24)16-26(29)32-17-20-10-12-23(13-11-20)33(27,30)31/h5-15,18-19H,16-17H2,1-4H3,(H2,27,30,31)/q+1/f/h27H2

InChI_3D 1S/C26H31N2O4S/c1-18(2)24-14-22(21-8-6-5-7-9-21)15-25(19(3)4)28(24)16-26(29)32-17-20-10-12-23(13-11-20)33(27,30)31/h5-15,18-19H,16-17H2,1-4H3,(H2,27,30,31)/q+1

AuxInfo 1/1/N:19,20,21,22,1,2,3,4,5,6,7,8,9,10,11,24,23,25,26,14,12,13,15,16,17,18,28,27,29,30,31,32,33/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(24,25)(30,31)/F:m/E:m/CRV:28+1,33.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;s10;d11;;;;;;s14;s18;s16s19s20;s17s21s22;d16s17s24;;d18;;;s18s23;s15s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-1.7335,7.0079,0;.0015,7.0079,0;-1.7335,8.0131,0;.0015,8.0131,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.866,6.5104,0;-.866,8.5208,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;-.866,5.5104,0;0,3.0104,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,2.0104,0;-.866,10.5208,0;.866,4.5104,0;-1.866,9.5208,0;.134,9.5208,0;-.866,4.5104,0;-.866,9.5208,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-2.1662,6.7573,0;.4341,6.7573,0;-2.1673,8.2618,0;.4352,8.2618,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;-.366,5.5104,0;-1.366,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-2.1369,2.807,0;2.1369,2.807,0;-1.299,10.7708,0;-.433,10.7708,0;

Duplicates CHEMBL101002_m2;CHEMBL1179809

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101002_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101002_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101002_m2.sdf

Formula	C₂₆H₃₁N₂O₄S
MW	467.6
InChIKey	FQIDOJKNRAGLEI-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
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	4.99
logP	6.0598
PSA	98.72
MR	131.009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.39284
PM7_Total_Energy_ev	-5336.02443
PM7_Electronic_Energy_ev	-50217.75372
PM7_Dipole_Debye	13.47989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.496
PM7_LUMO_Energy_ev	-4.762
PM7_COSMO_Area_square_ang	456.79
PM7_COSMO_Volue_cubic_ang	577.65
PM7_Electron_Affinity_ev	4.762
PM7_Ionization_Energy_ev	12.496
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-8.629
PM7_Electronigativity_ev	8.629
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	9.62757189035428
OPENEYE_Name	(4-sulfamoylphenyl)methyl 2-(2,6-diisopropyl-4-phenyl-pyridin-1-ium-1-yl)acetate
SMILES	c1ccc(cc1)c2cc([n+](c(c2)C(C)C)CC(=O)OCc3ccc(cc3)S(=O)(=O)N)C(C)C
Canonical_SMILES	CC(c1cc(cc([n+]1CC(=O)OCc1ccc(cc1)S(=O)(=O)N)C(C)C)c1ccccc1)C
InChI	1/C26H31N2O4S/c1-18(2)24-14-22(21-8-6-5-7-9-21)15-25(19(3)4)28(24)16-26(29)32-17-20-10-12-23(13-11-20)33(27,30)31/h5-15,18-19H,16-17H2,1-4H3,(H2,27,30,31)/q+1/f/h27H2
InChI_3D	1S/C26H31N2O4S/c1-18(2)24-14-22(21-8-6-5-7-9-21)15-25(19(3)4)28(24)16-26(29)32-17-20-10-12-23(13-11-20)33(27,30)31/h5-15,18-19H,16-17H2,1-4H3,(H2,27,30,31)/q+1
AuxInfo	1/1/N:19,20,21,22,1,2,3,4,5,6,7,8,9,10,11,24,23,25,26,14,12,13,15,16,17,18,28,27,29,30,31,32,33/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(24,25)(30,31)/F:m/E:m/CRV:28+1,33.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;s10;d11;;;;;;s14;s18;s16s19s20;s17s21s22;d16s17s24;;d18;;;s18s23;s15s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-1.7335,7.0079,0;.0015,7.0079,0;-1.7335,8.0131,0;.0015,8.0131,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.866,6.5104,0;-.866,8.5208,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;-.866,5.5104,0;0,3.0104,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,2.0104,0;-.866,10.5208,0;.866,4.5104,0;-1.866,9.5208,0;.134,9.5208,0;-.866,4.5104,0;-.866,9.5208,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-2.1662,6.7573,0;.4341,6.7573,0;-2.1673,8.2618,0;.4352,8.2618,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;-.366,5.5104,0;-1.366,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-2.1369,2.807,0;2.1369,2.807,0;-1.299,10.7708,0;-.433,10.7708,0;
Duplicates	CHEMBL101002_m2;CHEMBL1179809
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101002_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101002_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101002_m2.sdf