CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102440 (2592)

Formula C₃₂H₅₇N₅O₂S

MW 575.89

InChIKey YBNNZTOYBUPFRX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 98

Rotat_Bonds 23

Unbranched_Chain 18

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 2

XLogP3 0

XLogP 11.1

logP 10.2771

PSA 98.15

MR 172.715

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.07295

PM7_Total_Energy_ev -6398.98725

PM7_Electronic_Energy_ev -75585.02964

PM7_Dipole_Debye 4.34339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -0.487

PM7_COSMO_Area_square_ang 577.96

PM7_COSMO_Volue_cubic_ang 822.09

PM7_Electron_Affinity_ev 0.487

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 8.745

PM7_Global_Hardness_ev 4.3725

PM7_Global_Softness_ev 0.22870211549456831

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -1.093125

PM7_Electrophilicity_ev 2.700370526014866

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

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

Canonical_SMILES CCCCCCCCCCCCCCCCCCn1nnc(n1)CS(=O)(=O)Nc1c(cccc1C(C)C)C(C)C

InChI 1/C32H57N5O2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-37-34-31(33-36-37)26-40(38,39)35-32-29(27(2)3)23-22-24-30(32)28(4)5/h22-24,27-28,35H,6-21,25-26H2,1-5H3

InChI_3D 1S/C32H57N5O2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-37-34-31(33-36-37)26-40(38,39)35-32-29(27(2)3)23-22-24-30(32)28(4)5/h22-24,27-28,35H,6-21,25-26H2,1-5H3

AuxInfo 1/0/N:8,9,10,11,12,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,1,2,3,30,13,31,32,4,5,7,6,33,34,37,35,36,38,39,40/E:(2,3,4,5)(23,24)(27,28)(29,30)(38,39)/CRV:40.6/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s8;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s4s9s10;s5s11s12;s7;d7;d33;s30s34s35;s6;;;s13s37d38d39;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s37;/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;;18.7467,5.5379,0;-.5035,3.7317,0;.1428,2.4738,0;-6.1431,2.5304,0;-6.2207,1.1183,0;-.9512,.3086,0;17.7952,5.2302,0;16.8437,4.9226,0;15.8922,4.6149,0;14.9407,4.3072,0;13.9893,3.9996,0;13.0378,3.6919,0;12.0863,3.3843,0;11.1348,3.0766,0;10.1833,2.7689,0;9.2318,2.4613,0;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;18.9006,5.0621,0;18.5929,6.0136,0;19.2225,5.6917,0;-.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;17.9491,4.7545,0;17.6414,5.706,0;16.9976,4.4468,0;16.6899,5.3983,0;16.0461,4.1392,0;15.7384,5.0907,0;15.0946,3.8315,0;14.7869,4.783,0;14.1431,3.5238,0;13.8354,4.4753,0;13.1916,3.2162,0;12.8839,4.1677,0;12.2401,2.9085,0;11.9324,3.86,0;11.2886,2.6009,0;10.9809,3.5524,0;10.3371,2.2932,0;10.0294,3.2447,0;9.3856,1.9855,0;9.0779,2.937,0;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 CHEMBL102440

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102440.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102440.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102440.sdf

Formula	C₃₂H₅₇N₅O₂S
MW	575.89
InChIKey	YBNNZTOYBUPFRX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	98
Rotat_Bonds	23
Unbranched_Chain	18
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	2
XLogP3	0
XLogP	11.1
logP	10.2771
PSA	98.15
MR	172.715
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.07295
PM7_Total_Energy_ev	-6398.98725
PM7_Electronic_Energy_ev	-75585.02964
PM7_Dipole_Debye	4.34339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-0.487
PM7_COSMO_Area_square_ang	577.96
PM7_COSMO_Volue_cubic_ang	822.09
PM7_Electron_Affinity_ev	0.487
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	8.745
PM7_Global_Hardness_ev	4.3725
PM7_Global_Softness_ev	0.22870211549456831
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-1.093125
PM7_Electrophilicity_ev	2.700370526014866
OPENEYE_Name	~{N}-(2,6-diisopropylphenyl)-1-(2-octadecyltetrazol-5-yl)methanesulfonamide
SMILES	c1cc(c(c(c1)C(C)C)NS(=O)(=O)Cc2nnn(n2)CCCCCCCCCCCCCCCCCC)C(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCCCCn1nnc(n1)CS(=O)(=O)Nc1c(cccc1C(C)C)C(C)C
InChI	1/C32H57N5O2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-37-34-31(33-36-37)26-40(38,39)35-32-29(27(2)3)23-22-24-30(32)28(4)5/h22-24,27-28,35H,6-21,25-26H2,1-5H3
InChI_3D	1S/C32H57N5O2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-37-34-31(33-36-37)26-40(38,39)35-32-29(27(2)3)23-22-24-30(32)28(4)5/h22-24,27-28,35H,6-21,25-26H2,1-5H3
AuxInfo	1/0/N:8,9,10,11,12,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,1,2,3,30,13,31,32,4,5,7,6,33,34,37,35,36,38,39,40/E:(2,3,4,5)(23,24)(27,28)(29,30)(38,39)/CRV:40.6/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s8;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s4s9s10;s5s11s12;s7;d7;d33;s30s34s35;s6;;;s13s37d38d39;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s37;/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;;18.7467,5.5379,0;-.5035,3.7317,0;.1428,2.4738,0;-6.1431,2.5304,0;-6.2207,1.1183,0;-.9512,.3086,0;17.7952,5.2302,0;16.8437,4.9226,0;15.8922,4.6149,0;14.9407,4.3072,0;13.9893,3.9996,0;13.0378,3.6919,0;12.0863,3.3843,0;11.1348,3.0766,0;10.1833,2.7689,0;9.2318,2.4613,0;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;18.9006,5.0621,0;18.5929,6.0136,0;19.2225,5.6917,0;-.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;17.9491,4.7545,0;17.6414,5.706,0;16.9976,4.4468,0;16.6899,5.3983,0;16.0461,4.1392,0;15.7384,5.0907,0;15.0946,3.8315,0;14.7869,4.783,0;14.1431,3.5238,0;13.8354,4.4753,0;13.1916,3.2162,0;12.8839,4.1677,0;12.2401,2.9085,0;11.9324,3.86,0;11.2886,2.6009,0;10.9809,3.5524,0;10.3371,2.2932,0;10.0294,3.2447,0;9.3856,1.9855,0;9.0779,2.937,0;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	CHEMBL102440
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102440.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102440.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102440.sdf