CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101096 (1166)

Formula C₂₆H₃₇NO₄S

MW 459.64

InChIKey QPKSFQJHXIBECZ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 1

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 6.22

logP 7.6813

PSA 80.85

MR 134.052

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.89096

PM7_Total_Energy_ev -5238.30738

PM7_Electronic_Energy_ev -54202.47214

PM7_Dipole_Debye 4.63728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 426.29

PM7_COSMO_Volue_cubic_ang 605.5

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 8.667

PM7_Global_Hardness_ev 4.3335

PM7_Global_Softness_ev 0.23076035537094727

PM7_Chemical_Potential_ev -4.5755

PM7_Electronigativity_ev 4.5755

PM7_Back_Donation_Energy_ev -1.083375

PM7_Electrophilicity_ev 2.415507124725972

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

SMILES c1cc(c(c(c1)C(C)C)NC(=O)CS(=O)(=O)Oc2c(cccc2C(C)C)C(C)C)C(C)C

Canonical_SMILES O=C(CS(=O)(=O)Oc1c(cccc1C(C)C)C(C)C)Nc1c(cccc1C(C)C)C(C)C

InChI 1/C26H37NO4S/c1-16(2)20-11-9-12-21(17(3)4)25(20)27-24(28)15-32(29,30)31-26-22(18(5)6)13-10-14-23(26)19(7)8/h9-14,16-19H,15H2,1-8H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H37NO4S/c1-16(2)20-11-9-12-21(17(3)4)25(20)27-24(28)15-32(29,30)31-26-22(18(5)6)13-10-14-23(26)19(7)8/h9-14,16-19H,15H2,1-8H3,(H,27,28)

AuxInfo 1/1/N:14,15,16,17,18,19,20,21,1,2,3,4,5,6,22,23,24,25,26,7,8,9,10,13,11,12,27,28,29,30,31,32/E:(1,2,3,4)(5,6,7,8)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(29,30)/F:m/E:m/CRV:32.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;s13;s7s14s15;s8s16s17;s9s18s19;s10s20s21;s11s13;d13;;;s12;s22d29d30s31;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s26;s27;/rC:;-2.3906,9.1406,0;-.8675,.4975,0;.8675,.4975,0;-2.3935,8.1406,0;-1.526,9.6431,0;-.8675,1.5027,0;.8675,1.5027,0;-1.523,7.638,0;-.6555,9.1405,0;0,2.0104,0;-.6495,8.1354,0;.866,4.2604,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;-2.5259,6.6409,0;-1.5289,5.638,0;1.3601,9.1555,0;.355,10.8845,0;.866,5.2604,0;-2.3856,2.3732,0;2.3856,2.3732,0;-1.5259,6.638,0;.8575,10.02,0;0,3.7604,0;1.7321,3.7604,0;1.866,6.2604,0;-.134,6.2604,0;.866,7.2604,0;.866,6.2604,0;0,-.5,0;-2.8236,9.3906,0;-1.3001,.2469,0;1.3001,.2469,0;-2.8269,7.8912,0;-1.5267,10.1431,0;-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;-2.5244,7.1409,0;-2.5274,6.1409,0;-3.0259,6.6424,0;-2.0288,5.6395,0;-1.0289,5.6365,0;-1.5303,5.138,0;.9278,8.9042,0;1.7923,9.4067,0;1.6113,8.7232,0;.7872,11.1358,0;-.0773,10.6333,0;.1037,11.3168,0;.366,5.2604,0;1.366,5.2604,0;-2.1369,2.807,0;2.1369,2.807,0;-1.0259,6.6365,0;1.2898,10.2713,0;-.433,4.0104,0;

Duplicates CHEMBL101096

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101096.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101096.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101096.sdf

Formula	C₂₆H₃₇NO₄S
MW	459.64
InChIKey	QPKSFQJHXIBECZ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	1
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	6.22
logP	7.6813
PSA	80.85
MR	134.052
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.89096
PM7_Total_Energy_ev	-5238.30738
PM7_Electronic_Energy_ev	-54202.47214
PM7_Dipole_Debye	4.63728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	426.29
PM7_COSMO_Volue_cubic_ang	605.5
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	8.667
PM7_Global_Hardness_ev	4.3335
PM7_Global_Softness_ev	0.23076035537094727
PM7_Chemical_Potential_ev	-4.5755
PM7_Electronigativity_ev	4.5755
PM7_Back_Donation_Energy_ev	-1.083375
PM7_Electrophilicity_ev	2.415507124725972
OPENEYE_Name	(2,6-diisopropylphenyl) 2-(2,6-diisopropylanilino)-2-oxo-ethanesulfonate
SMILES	c1cc(c(c(c1)C(C)C)NC(=O)CS(=O)(=O)Oc2c(cccc2C(C)C)C(C)C)C(C)C
Canonical_SMILES	O=C(CS(=O)(=O)Oc1c(cccc1C(C)C)C(C)C)Nc1c(cccc1C(C)C)C(C)C
InChI	1/C26H37NO4S/c1-16(2)20-11-9-12-21(17(3)4)25(20)27-24(28)15-32(29,30)31-26-22(18(5)6)13-10-14-23(26)19(7)8/h9-14,16-19H,15H2,1-8H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H37NO4S/c1-16(2)20-11-9-12-21(17(3)4)25(20)27-24(28)15-32(29,30)31-26-22(18(5)6)13-10-14-23(26)19(7)8/h9-14,16-19H,15H2,1-8H3,(H,27,28)
AuxInfo	1/1/N:14,15,16,17,18,19,20,21,1,2,3,4,5,6,22,23,24,25,26,7,8,9,10,13,11,12,27,28,29,30,31,32/E:(1,2,3,4)(5,6,7,8)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(29,30)/F:m/E:m/CRV:32.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;s13;s7s14s15;s8s16s17;s9s18s19;s10s20s21;s11s13;d13;;;s12;s22d29d30s31;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s26;s27;/rC:;-2.3906,9.1406,0;-.8675,.4975,0;.8675,.4975,0;-2.3935,8.1406,0;-1.526,9.6431,0;-.8675,1.5027,0;.8675,1.5027,0;-1.523,7.638,0;-.6555,9.1405,0;0,2.0104,0;-.6495,8.1354,0;.866,4.2604,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;-2.5259,6.6409,0;-1.5289,5.638,0;1.3601,9.1555,0;.355,10.8845,0;.866,5.2604,0;-2.3856,2.3732,0;2.3856,2.3732,0;-1.5259,6.638,0;.8575,10.02,0;0,3.7604,0;1.7321,3.7604,0;1.866,6.2604,0;-.134,6.2604,0;.866,7.2604,0;.866,6.2604,0;0,-.5,0;-2.8236,9.3906,0;-1.3001,.2469,0;1.3001,.2469,0;-2.8269,7.8912,0;-1.5267,10.1431,0;-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;-2.5244,7.1409,0;-2.5274,6.1409,0;-3.0259,6.6424,0;-2.0288,5.6395,0;-1.0289,5.6365,0;-1.5303,5.138,0;.9278,8.9042,0;1.7923,9.4067,0;1.6113,8.7232,0;.7872,11.1358,0;-.0773,10.6333,0;.1037,11.3168,0;.366,5.2604,0;1.366,5.2604,0;-2.1369,2.807,0;2.1369,2.807,0;-1.0259,6.6365,0;1.2898,10.2713,0;-.433,4.0104,0;
Duplicates	CHEMBL101096
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101096.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101096.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101096.sdf