CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105269 (5470)

Formula C₂₂H₃₇N₅O₂S

MW 435.63

InChIKey PUGVRUPEJJLDPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 6.16

logP 6.3761

PSA 98.15

MR 124.645

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.03223

PM7_Total_Energy_ev -4899.39082

PM7_Electronic_Energy_ev -47380.42009

PM7_Dipole_Debye 4.12959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 449.37

PM7_COSMO_Volue_cubic_ang 576.81

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 8.793

PM7_Global_Hardness_ev 4.3965

PM7_Global_Softness_ev 0.22745365631752532

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -1.099125

PM7_Electrophilicity_ev 2.6989096156033208

OPENEYE_Name ~{N}-(2,6-diisopropylphenyl)-1-(2-octyltetrazol-5-yl)methanesulfonamide

SMILES c1cc(c(c(c1)C(C)C)NS(=O)(=O)Cc2nnn(n2)CCCCCCCC)C(C)C

Canonical_SMILES CCCCCCCCn1nnc(n1)CS(=O)(=O)Nc1c(cccc1C(C)C)C(C)C

InChI 1/C22H37N5O2S/c1-6-7-8-9-10-11-15-27-24-21(23-26-27)16-30(28,29)25-22-19(17(2)3)13-12-14-20(22)18(4)5/h12-14,17-18,25H,6-11,15-16H2,1-5H3

InChI_3D 1S/C22H37N5O2S/c1-6-7-8-9-10-11-15-27-24-21(23-26-27)16-30(28,29)25-22-19(17(2)3)13-12-14-20(22)18(4)5/h12-14,17-18,25H,6-11,15-16H2,1-5H3

AuxInfo 1/0/N:8,9,10,11,12,14,15,16,17,18,19,1,2,3,20,13,21,22,4,5,7,6,23,24,27,25,26,28,29,30/E:(2,3,4,5)(13,14)(17,18)(19,20)(28,29)/CRV:30.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s8;s14;s15;s16;s17;s18;s19;s4s9s10;s5s11s12;s7;d7;d23;s20s24s25;s6;;;s13s27d28d29;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;s22;s27;/rC:-3.637,4.6037,0;-2.6849,4.2978,0;-4.3818,3.9364,0;-2.4755,3.3147,0;-4.1724,2.9532,0;-3.2182,2.6374,0;;9.2318,2.4613,0;-.5035,3.7317,0;.1428,2.4738,0;-6.1431,2.5304,0;-6.2207,1.1183,0;-.9512,.3086,0;8.2803,2.1536,0;7.3288,1.846,0;6.3773,1.5383,0;5.4258,1.2306,0;4.4743,.923,0;3.5228,.6153,0;2.5713,.3077,0;-.8093,2.7796,0;-5.4758,1.7855,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-2.8536,.9258,0;-2.211,-.334,0;-1.5938,1.5684,0;-1.9024,.6172,0;-3.7412,5.0927,0;-2.314,4.6331,0;-4.8572,4.0914,0;9.0779,2.937,0;9.3856,1.9855,0;9.7075,2.6151,0;-.0275,3.5788,0;-.9796,3.8846,0;-.3506,4.2077,0;-.0101,1.9977,0;.2957,2.9498,0;.6188,2.3209,0;-6.5155,2.1967,0;-5.7707,2.864,0;-6.4767,2.9028,0;-5.887,.7459,0;-6.5543,1.4907,0;-6.5931,.7846,0;-1.1055,-.167,0;-.7969,.7842,0;8.4341,1.6779,0;8.1264,2.6294,0;7.4826,1.3702,0;7.1749,2.3217,0;6.5311,1.0626,0;6.2235,2.014,0;5.5796,.7549,0;5.272,1.7064,0;4.6281,.4472,0;4.3205,1.3987,0;3.6766,.1396,0;3.369,1.0911,0;2.7251,-.1681,0;2.4175,.7834,0;-.9622,2.3035,0;-5.1422,1.4131,0;-3.225,.5911,0;

Duplicates CHEMBL105269

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105269.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105269.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105269.sdf

Formula	C₂₂H₃₇N₅O₂S
MW	435.63
InChIKey	PUGVRUPEJJLDPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	6.16
logP	6.3761
PSA	98.15
MR	124.645
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.03223
PM7_Total_Energy_ev	-4899.39082
PM7_Electronic_Energy_ev	-47380.42009
PM7_Dipole_Debye	4.12959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	449.37
PM7_COSMO_Volue_cubic_ang	576.81
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	8.793
PM7_Global_Hardness_ev	4.3965
PM7_Global_Softness_ev	0.22745365631752532
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-1.099125
PM7_Electrophilicity_ev	2.6989096156033208
OPENEYE_Name	~{N}-(2,6-diisopropylphenyl)-1-(2-octyltetrazol-5-yl)methanesulfonamide
SMILES	c1cc(c(c(c1)C(C)C)NS(=O)(=O)Cc2nnn(n2)CCCCCCCC)C(C)C
Canonical_SMILES	CCCCCCCCn1nnc(n1)CS(=O)(=O)Nc1c(cccc1C(C)C)C(C)C
InChI	1/C22H37N5O2S/c1-6-7-8-9-10-11-15-27-24-21(23-26-27)16-30(28,29)25-22-19(17(2)3)13-12-14-20(22)18(4)5/h12-14,17-18,25H,6-11,15-16H2,1-5H3
InChI_3D	1S/C22H37N5O2S/c1-6-7-8-9-10-11-15-27-24-21(23-26-27)16-30(28,29)25-22-19(17(2)3)13-12-14-20(22)18(4)5/h12-14,17-18,25H,6-11,15-16H2,1-5H3
AuxInfo	1/0/N:8,9,10,11,12,14,15,16,17,18,19,1,2,3,20,13,21,22,4,5,7,6,23,24,27,25,26,28,29,30/E:(2,3,4,5)(13,14)(17,18)(19,20)(28,29)/CRV:30.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s8;s14;s15;s16;s17;s18;s19;s4s9s10;s5s11s12;s7;d7;d23;s20s24s25;s6;;;s13s27d28d29;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;s22;s27;/rC:-3.637,4.6037,0;-2.6849,4.2978,0;-4.3818,3.9364,0;-2.4755,3.3147,0;-4.1724,2.9532,0;-3.2182,2.6374,0;;9.2318,2.4613,0;-.5035,3.7317,0;.1428,2.4738,0;-6.1431,2.5304,0;-6.2207,1.1183,0;-.9512,.3086,0;8.2803,2.1536,0;7.3288,1.846,0;6.3773,1.5383,0;5.4258,1.2306,0;4.4743,.923,0;3.5228,.6153,0;2.5713,.3077,0;-.8093,2.7796,0;-5.4758,1.7855,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-2.8536,.9258,0;-2.211,-.334,0;-1.5938,1.5684,0;-1.9024,.6172,0;-3.7412,5.0927,0;-2.314,4.6331,0;-4.8572,4.0914,0;9.0779,2.937,0;9.3856,1.9855,0;9.7075,2.6151,0;-.0275,3.5788,0;-.9796,3.8846,0;-.3506,4.2077,0;-.0101,1.9977,0;.2957,2.9498,0;.6188,2.3209,0;-6.5155,2.1967,0;-5.7707,2.864,0;-6.4767,2.9028,0;-5.887,.7459,0;-6.5543,1.4907,0;-6.5931,.7846,0;-1.1055,-.167,0;-.7969,.7842,0;8.4341,1.6779,0;8.1264,2.6294,0;7.4826,1.3702,0;7.1749,2.3217,0;6.5311,1.0626,0;6.2235,2.014,0;5.5796,.7549,0;5.272,1.7064,0;4.6281,.4472,0;4.3205,1.3987,0;3.6766,.1396,0;3.369,1.0911,0;2.7251,-.1681,0;2.4175,.7834,0;-.9622,2.3035,0;-5.1422,1.4131,0;-3.225,.5911,0;
Duplicates	CHEMBL105269
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105269.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105269.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105269.sdf