CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102551 (2695)

Formula C₂₈H₄₉N₅O₂S

MW 519.79

InChIKey MNAVNHZNGLDSEE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 86

Rotat_Bonds 17

Unbranched_Chain 12

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 9.05

logP 8.6716

PSA 98.15

MR 153.37

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.78184

PM7_Total_Energy_ev -5799.13182

PM7_Electronic_Energy_ev -66262.86022

PM7_Dipole_Debye 6.31807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 498.74

PM7_COSMO_Volue_cubic_ang 702.47

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 2.730994127319709

OPENEYE_Name ~{N}-(2,6-diisopropylphenyl)-2-(2-dodecyltetrazol-5-yl)propane-2-sulfonamide

SMILES c1cc(c(c(c1)C(C)C)NS(=O)(=O)C(c2nnn(n2)CCCCCCCCCCCC)(C)C)C(C)C

Canonical_SMILES CCCCCCCCCCCCn1nnc(n1)C(S(=O)(=O)Nc1c(cccc1C(C)C)C(C)C)(C)C

InChI 1/C28H49N5O2S/c1-8-9-10-11-12-13-14-15-16-17-21-33-30-27(29-32-33)28(6,7)36(34,35)31-26-24(22(2)3)19-18-20-25(26)23(4)5/h18-20,22-23,31H,8-17,21H2,1-7H3

InChI_3D 1S/C28H49N5O2S/c1-8-9-10-11-12-13-14-15-16-17-21-33-30-27(29-32-33)28(6,7)36(34,35)31-26-24(22(2)3)19-18-20-25(26)23(4)5/h18-20,22-23,31H,8-17,21H2,1-7H3

AuxInfo 1/0/N:8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,1,2,3,25,26,27,4,5,6,7,28,29,30,33,31,32,34,35,36/E:(2,3,4,5)(6,7)(19,20)(22,23)(24,25)(34,35)/CRV:36.6/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s8;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s4s9s10;s5s11s12;s7s13s14;s7;d7;d29;s25s30s31;s6;;;s28s33d34d35;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;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;s27;s33;/rC:-5.8889,-1.1174,0;-5.583,-.1653,0;-5.2216,-1.8622,0;-4.5999,.0441,0;-4.2384,-1.6528,0;-3.9226,-.6986,0;;13.0378,3.6919,0;-5.2462,1.302,0;-3.9883,1.9483,0;-4.316,-3.0649,0;-2.9039,-3.1425,0;-1.2598,-.6426,0;-.6426,1.2598,0;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;-4.2941,.9962,0;-3.5712,-2.3976,0;-.9512,.3086,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-2.211,-.334,0;-1.5938,1.5684,0;-2.8536,.9258,0;-1.9024,.6172,0;-6.3779,-1.2216,0;-5.9183,.2056,0;-5.3765,-2.3376,0;12.8839,4.1677,0;13.1916,3.2162,0;13.5135,3.8458,0;-5.3991,.826,0;-5.0933,1.7781,0;-5.7222,1.4549,0;-4.4643,2.1012,0;-3.5122,1.7954,0;-3.8354,2.4244,0;-3.9823,-3.4373,0;-4.6496,-2.6925,0;-4.6884,-3.3985,0;-2.5315,-2.8088,0;-3.2763,-3.4761,0;-2.5703,-3.5149,0;-.7842,-.7969,0;-1.7354,-.4883,0;-1.4141,-1.1182,0;-1.1182,1.4141,0;-.167,1.1055,0;-.4883,1.7354,0;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;-3.818,.8433,0;-3.1987,-2.064,0;-1.8763,-.7054,0;

Duplicates CHEMBL102551

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102551.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102551.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102551.sdf

Formula	C₂₈H₄₉N₅O₂S
MW	519.79
InChIKey	MNAVNHZNGLDSEE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	86
Rotat_Bonds	17
Unbranched_Chain	12
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	9.05
logP	8.6716
PSA	98.15
MR	153.37
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.78184
PM7_Total_Energy_ev	-5799.13182
PM7_Electronic_Energy_ev	-66262.86022
PM7_Dipole_Debye	6.31807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	498.74
PM7_COSMO_Volue_cubic_ang	702.47
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	2.730994127319709
OPENEYE_Name	~{N}-(2,6-diisopropylphenyl)-2-(2-dodecyltetrazol-5-yl)propane-2-sulfonamide
SMILES	c1cc(c(c(c1)C(C)C)NS(=O)(=O)C(c2nnn(n2)CCCCCCCCCCCC)(C)C)C(C)C
Canonical_SMILES	CCCCCCCCCCCCn1nnc(n1)C(S(=O)(=O)Nc1c(cccc1C(C)C)C(C)C)(C)C
InChI	1/C28H49N5O2S/c1-8-9-10-11-12-13-14-15-16-17-21-33-30-27(29-32-33)28(6,7)36(34,35)31-26-24(22(2)3)19-18-20-25(26)23(4)5/h18-20,22-23,31H,8-17,21H2,1-7H3
InChI_3D	1S/C28H49N5O2S/c1-8-9-10-11-12-13-14-15-16-17-21-33-30-27(29-32-33)28(6,7)36(34,35)31-26-24(22(2)3)19-18-20-25(26)23(4)5/h18-20,22-23,31H,8-17,21H2,1-7H3
AuxInfo	1/0/N:8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,1,2,3,25,26,27,4,5,6,7,28,29,30,33,31,32,34,35,36/E:(2,3,4,5)(6,7)(19,20)(22,23)(24,25)(34,35)/CRV:36.6/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s8;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s4s9s10;s5s11s12;s7s13s14;s7;d7;d29;s25s30s31;s6;;;s28s33d34d35;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;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;s27;s33;/rC:-5.8889,-1.1174,0;-5.583,-.1653,0;-5.2216,-1.8622,0;-4.5999,.0441,0;-4.2384,-1.6528,0;-3.9226,-.6986,0;;13.0378,3.6919,0;-5.2462,1.302,0;-3.9883,1.9483,0;-4.316,-3.0649,0;-2.9039,-3.1425,0;-1.2598,-.6426,0;-.6426,1.2598,0;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;-4.2941,.9962,0;-3.5712,-2.3976,0;-.9512,.3086,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-2.211,-.334,0;-1.5938,1.5684,0;-2.8536,.9258,0;-1.9024,.6172,0;-6.3779,-1.2216,0;-5.9183,.2056,0;-5.3765,-2.3376,0;12.8839,4.1677,0;13.1916,3.2162,0;13.5135,3.8458,0;-5.3991,.826,0;-5.0933,1.7781,0;-5.7222,1.4549,0;-4.4643,2.1012,0;-3.5122,1.7954,0;-3.8354,2.4244,0;-3.9823,-3.4373,0;-4.6496,-2.6925,0;-4.6884,-3.3985,0;-2.5315,-2.8088,0;-3.2763,-3.4761,0;-2.5703,-3.5149,0;-.7842,-.7969,0;-1.7354,-.4883,0;-1.4141,-1.1182,0;-1.1182,1.4141,0;-.167,1.1055,0;-.4883,1.7354,0;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;-3.818,.8433,0;-3.1987,-2.064,0;-1.8763,-.7054,0;
Duplicates	CHEMBL102551
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102551.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102551.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102551.sdf