CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102045 (2210)

Formula C₂₆H₄₅NO₄S

MW 467.71

InChIKey WDOYAYVDFTWPFE-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 77

Rotat_Bonds 18

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.77

logP 8.1508

PSA 80.85

MR 136.551

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.92261

PM7_Total_Energy_ev -5347.35699

PM7_Electronic_Energy_ev -55074.54612

PM7_Dipole_Debye 5.42762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev -0.103

PM7_COSMO_Area_square_ang 472.04

PM7_COSMO_Volue_cubic_ang 636.84

PM7_Electron_Affinity_ev 0.103

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 9.237

PM7_Global_Hardness_ev 4.6185

PM7_Global_Softness_ev 0.21652051531882646

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -1.154625

PM7_Electrophilicity_ev 2.413398533073509

OPENEYE_Name (2,6-diisopropylphenyl) 2-(dodecylamino)-2-oxo-ethanesulfonate

SMILES c1cc(c(c(c1)C(C)C)OS(=O)(=O)CC(=O)NCCCCCCCCCCCC)C(C)C

Canonical_SMILES CCCCCCCCCCCCNC(=O)CS(=O)(=O)Oc1c(cccc1C(C)C)C(C)C

InChI 1/C26H45NO4S/c1-6-7-8-9-10-11-12-13-14-15-19-27-25(28)20-32(29,30)31-26-23(21(2)3)17-16-18-24(26)22(4)5/h16-18,21-22H,6-15,19-20H2,1-5H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H45NO4S/c1-6-7-8-9-10-11-12-13-14-15-19-27-25(28)20-32(29,30)31-26-23(21(2)3)17-16-18-24(26)22(4)5/h16-18,21-22H,6-15,19-20H2,1-5H3,(H,27,28)

AuxInfo 1/1/N:8,9,10,11,12,14,15,16,17,18,19,20,21,22,23,1,2,3,24,13,25,26,4,5,7,6,27,28,29,30,31,32/E:(2,3,4,5)(17,18)(21,22)(23,24)(29,30)/F:m/E:m/CRV:32.6/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s8;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4s9s10;s5s11s12;s7s24;d7;;;s6;s13d29d30s31;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5981,5.2604,0;13.8564,10.7604,0;-2.8831,1.5057,0;-1.8882,3.2407,0;2.8831,1.5057,0;3.2531,2.8707,0;1.7321,4.7604,0;12.9904,10.2604,0;12.1244,9.7604,0;11.2583,9.2604,0;10.3923,8.7604,0;9.5263,8.2604,0;8.6603,7.7604,0;7.7942,7.2604,0;6.9282,6.7604,0;6.0622,6.2604,0;5.1962,5.7604,0;4.3301,5.2604,0;-2.3856,2.3732,0;2.3856,2.3732,0;3.4641,4.7604,0;2.5981,6.2604,0;.366,5.1264,0;1.366,3.3944,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;14.1064,10.3274,0;13.6064,11.1934,0;14.2894,11.0104,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;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;1.4821,5.1934,0;1.9821,4.3274,0;12.7404,10.6934,0;13.2404,9.8274,0;11.8744,10.1934,0;12.3744,9.3274,0;11.0083,9.6934,0;11.5083,8.8274,0;10.1423,9.1934,0;10.6423,8.3274,0;9.2763,8.6934,0;9.7763,7.8274,0;8.4103,8.1934,0;8.9103,7.3274,0;7.5442,7.6934,0;8.0442,6.8274,0;6.6782,7.1934,0;7.1782,6.3274,0;5.8122,6.6934,0;6.3122,5.8274,0;4.9462,6.1934,0;5.4462,5.3274,0;4.0801,5.6934,0;4.5801,4.8274,0;-2.8194,2.6219,0;2.1369,2.807,0;3.4641,4.2604,0;

Duplicates CHEMBL102045

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102045.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102045.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102045.sdf

Formula	C₂₆H₄₅NO₄S
MW	467.71
InChIKey	WDOYAYVDFTWPFE-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	77
Rotat_Bonds	18
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.77
logP	8.1508
PSA	80.85
MR	136.551
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.92261
PM7_Total_Energy_ev	-5347.35699
PM7_Electronic_Energy_ev	-55074.54612
PM7_Dipole_Debye	5.42762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	-0.103
PM7_COSMO_Area_square_ang	472.04
PM7_COSMO_Volue_cubic_ang	636.84
PM7_Electron_Affinity_ev	0.103
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	9.237
PM7_Global_Hardness_ev	4.6185
PM7_Global_Softness_ev	0.21652051531882646
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-1.154625
PM7_Electrophilicity_ev	2.413398533073509
OPENEYE_Name	(2,6-diisopropylphenyl) 2-(dodecylamino)-2-oxo-ethanesulfonate
SMILES	c1cc(c(c(c1)C(C)C)OS(=O)(=O)CC(=O)NCCCCCCCCCCCC)C(C)C
Canonical_SMILES	CCCCCCCCCCCCNC(=O)CS(=O)(=O)Oc1c(cccc1C(C)C)C(C)C
InChI	1/C26H45NO4S/c1-6-7-8-9-10-11-12-13-14-15-19-27-25(28)20-32(29,30)31-26-23(21(2)3)17-16-18-24(26)22(4)5/h16-18,21-22H,6-15,19-20H2,1-5H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H45NO4S/c1-6-7-8-9-10-11-12-13-14-15-19-27-25(28)20-32(29,30)31-26-23(21(2)3)17-16-18-24(26)22(4)5/h16-18,21-22H,6-15,19-20H2,1-5H3,(H,27,28)
AuxInfo	1/1/N:8,9,10,11,12,14,15,16,17,18,19,20,21,22,23,1,2,3,24,13,25,26,4,5,7,6,27,28,29,30,31,32/E:(2,3,4,5)(17,18)(21,22)(23,24)(29,30)/F:m/E:m/CRV:32.6/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s8;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4s9s10;s5s11s12;s7s24;d7;;;s6;s13d29d30s31;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5981,5.2604,0;13.8564,10.7604,0;-2.8831,1.5057,0;-1.8882,3.2407,0;2.8831,1.5057,0;3.2531,2.8707,0;1.7321,4.7604,0;12.9904,10.2604,0;12.1244,9.7604,0;11.2583,9.2604,0;10.3923,8.7604,0;9.5263,8.2604,0;8.6603,7.7604,0;7.7942,7.2604,0;6.9282,6.7604,0;6.0622,6.2604,0;5.1962,5.7604,0;4.3301,5.2604,0;-2.3856,2.3732,0;2.3856,2.3732,0;3.4641,4.7604,0;2.5981,6.2604,0;.366,5.1264,0;1.366,3.3944,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;14.1064,10.3274,0;13.6064,11.1934,0;14.2894,11.0104,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;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;1.4821,5.1934,0;1.9821,4.3274,0;12.7404,10.6934,0;13.2404,9.8274,0;11.8744,10.1934,0;12.3744,9.3274,0;11.0083,9.6934,0;11.5083,8.8274,0;10.1423,9.1934,0;10.6423,8.3274,0;9.2763,8.6934,0;9.7763,7.8274,0;8.4103,8.1934,0;8.9103,7.3274,0;7.5442,7.6934,0;8.0442,6.8274,0;6.6782,7.1934,0;7.1782,6.3274,0;5.8122,6.6934,0;6.3122,5.8274,0;4.9462,6.1934,0;5.4462,5.3274,0;4.0801,5.6934,0;4.5801,4.8274,0;-2.8194,2.6219,0;2.1369,2.807,0;3.4641,4.2604,0;
Duplicates	CHEMBL102045
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102045.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102045.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102045.sdf