CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101515 (1605)

Formula C₂₆H₃₇NO₄S

MW 459.64

InChIKey PQLMHSCAWDDKIA-UHFFFAOYNA-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 6.77

logP 7.6813

PSA 80.85

MR 134.052

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.76486

PM7_Total_Energy_ev -5238.23289

PM7_Electronic_Energy_ev -52245.44628

PM7_Dipole_Debye 3.98663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.371

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 454.85

PM7_COSMO_Volue_cubic_ang 592.26

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 9.371

PM7_Energy_Gap_ev 9.278

PM7_Global_Hardness_ev 4.639

PM7_Global_Softness_ev 0.2155636990730761

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -1.15975

PM7_Electrophilicity_ev 2.4134322052166417

OPENEYE_Name (2,6-diisopropylphenyl) 2-[(2,6-diisopropylphenyl)sulfamoyl]acetate

SMILES c1cc(c(c(c1)C(C)C)NS(=O)(=O)CC(=O)Oc2c(cccc2C(C)C)C(C)C)C(C)C

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

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

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

AuxInfo 1/0/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)/CRV:32.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;s13;s7s14s15;s8s16s17;s9s18s19;s10s20s21;s11;d13;;;s12s13;s22s27d29d30;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:;6.0712,6.2656,0;-.8675,.4975,0;.8675,.4975,0;5.2066,6.7681,0;6.0741,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;4.3361,6.2655,0;5.2036,4.763,0;0,2.0104,0;4.3301,5.2604,0;2.5981,5.2604,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.2324,1.1326,0;2.6025,2.4976,0;3.9741,7.6326,0;2.607,7.2706,0;4.2087,3.01,0;6.2087,3.0159,0;1.7321,4.7604,0;-2.3856,2.3732,0;1.735,2.0001,0;3.4715,6.7681,0;5.2087,3.013,0;0,3.7604,0;2.5981,6.2604,0;.366,5.1264,0;1.366,3.3944,0;3.4641,4.7604,0;.866,4.2604,0;0,-.5,0;6.5042,6.5156,0;-1.3001,.2469,0;1.3001,.2469,0;5.2073,7.2681,0;6.5075,5.0162,0;-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;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;4.4063,7.3814,0;3.5418,7.8839,0;4.2253,8.0649,0;2.8582,7.7029,0;2.3557,6.8384,0;2.1747,7.5219,0;4.2073,3.51,0;4.2102,2.51,0;3.7087,3.0086,0;6.2102,2.5159,0;6.2072,3.5159,0;6.7087,3.0174,0;1.4821,5.1934,0;1.9821,4.3274,0;-2.1369,2.807,0;1.4863,2.4339,0;3.2202,6.3358,0;5.2102,2.513,0;-.433,4.0104,0;

Duplicates CHEMBL101515

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101515.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101515.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101515.sdf

Formula	C₂₆H₃₇NO₄S
MW	459.64
InChIKey	PQLMHSCAWDDKIA-UHFFFAOYNA-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	6.77
logP	7.6813
PSA	80.85
MR	134.052
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.76486
PM7_Total_Energy_ev	-5238.23289
PM7_Electronic_Energy_ev	-52245.44628
PM7_Dipole_Debye	3.98663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.371
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	454.85
PM7_COSMO_Volue_cubic_ang	592.26
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	9.371
PM7_Energy_Gap_ev	9.278
PM7_Global_Hardness_ev	4.639
PM7_Global_Softness_ev	0.2155636990730761
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-1.15975
PM7_Electrophilicity_ev	2.4134322052166417
OPENEYE_Name	(2,6-diisopropylphenyl) 2-[(2,6-diisopropylphenyl)sulfamoyl]acetate
SMILES	c1cc(c(c(c1)C(C)C)NS(=O)(=O)CC(=O)Oc2c(cccc2C(C)C)C(C)C)C(C)C
Canonical_SMILES	O=C(CS(=O)(=O)Nc1c(cccc1C(C)C)C(C)C)Oc1c(cccc1C(C)C)C(C)C
InChI	1/C26H37NO4S/c1-16(2)20-11-9-12-21(17(3)4)25(20)27-32(29,30)15-24(28)31-26-22(18(5)6)13-10-14-23(26)19(7)8/h9-14,16-19,27H,15H2,1-8H3
InChI_3D	1S/C26H37NO4S/c1-16(2)20-11-9-12-21(17(3)4)25(20)27-32(29,30)15-24(28)31-26-22(18(5)6)13-10-14-23(26)19(7)8/h9-14,16-19,27H,15H2,1-8H3
AuxInfo	1/0/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)/CRV:32.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;s13;s7s14s15;s8s16s17;s9s18s19;s10s20s21;s11;d13;;;s12s13;s22s27d29d30;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:;6.0712,6.2656,0;-.8675,.4975,0;.8675,.4975,0;5.2066,6.7681,0;6.0741,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;4.3361,6.2655,0;5.2036,4.763,0;0,2.0104,0;4.3301,5.2604,0;2.5981,5.2604,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.2324,1.1326,0;2.6025,2.4976,0;3.9741,7.6326,0;2.607,7.2706,0;4.2087,3.01,0;6.2087,3.0159,0;1.7321,4.7604,0;-2.3856,2.3732,0;1.735,2.0001,0;3.4715,6.7681,0;5.2087,3.013,0;0,3.7604,0;2.5981,6.2604,0;.366,5.1264,0;1.366,3.3944,0;3.4641,4.7604,0;.866,4.2604,0;0,-.5,0;6.5042,6.5156,0;-1.3001,.2469,0;1.3001,.2469,0;5.2073,7.2681,0;6.5075,5.0162,0;-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;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;4.4063,7.3814,0;3.5418,7.8839,0;4.2253,8.0649,0;2.8582,7.7029,0;2.3557,6.8384,0;2.1747,7.5219,0;4.2073,3.51,0;4.2102,2.51,0;3.7087,3.0086,0;6.2102,2.5159,0;6.2072,3.5159,0;6.7087,3.0174,0;1.4821,5.1934,0;1.9821,4.3274,0;-2.1369,2.807,0;1.4863,2.4339,0;3.2202,6.3358,0;5.2102,2.513,0;-.433,4.0104,0;
Duplicates	CHEMBL101515
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101515.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101515.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101515.sdf