CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104955 (5145)

Formula C₂₆H₄₅N₅O₂S

MW 491.73

InChIKey VSNRBVUVUKNPAU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 80

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 1

XLogP3 0

XLogP 8.13

logP 7.9365

PSA 98.15

MR 143.873

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.3545

PM7_Total_Energy_ev -5499.41765

PM7_Electronic_Energy_ev -58128.85323

PM7_Dipole_Debye 8.48059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 496.58

PM7_COSMO_Volue_cubic_ang 655.56

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 9.123

PM7_Global_Hardness_ev 4.5615

PM7_Global_Softness_ev 0.21922613175490518

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -1.140375

PM7_Electrophilicity_ev 2.711356160254302

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

SMILES c1cc(c(c(c1)C(C)C)NS(=O)(=O)Cc2nnnn2CCCCCCCCCCCC)C(C)C

Canonical_SMILES CCCCCCCCCCCCn1nnnc1CS(=O)(=O)Nc1c(cccc1C(C)C)C(C)C

InChI 1/C26H45N5O2S/c1-6-7-8-9-10-11-12-13-14-15-19-31-25(27-29-30-31)20-34(32,33)28-26-23(21(2)3)17-16-18-24(26)22(4)5/h16-18,21-22,28H,6-15,19-20H2,1-5H3

InChI_3D 1S/C26H45N5O2S/c1-6-7-8-9-10-11-12-13-14-15-19-31-25(27-29-30-31)20-34(32,33)28-26-23(21(2)3)17-16-18-24(26)22(4)5/h16-18,21-22,28H,6-15,19-20H2,1-5H3

AuxInfo 1/0/N:8,9,10,11,12,14,15,16,17,18,19,20,21,22,23,1,2,3,24,13,25,26,4,5,7,6,27,31,28,29,30,32,33,34/E:(2,3,4,5)(17,18)(21,22)(23,24)(32,33)/CRV:34.6/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s8;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4s9s10;s5s11s12;d7;s27;d28;s7s24s29;s6;;;s13s31d32d33;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;s26;s31;/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;;-4.2034,7.5832,0;-5.2462,1.302,0;-3.9883,1.9483,0;-4.316,-3.0649,0;-2.9039,-3.1425,0;-.9512,.3086,0;-3.2034,7.5848,0;-2.2034,7.5863,0;-1.2034,7.5878,0;-.2034,7.5894,0;.7966,7.5909,0;.7981,6.5909,0;.7997,5.5909,0;.8012,4.5909,0;.8027,3.5909,0;.8042,2.5909,0;.8058,1.5909,0;-4.2941,.9962,0;-3.5712,-2.3976,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-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;-4.2042,8.0832,0;-4.2026,7.0832,0;-4.7034,7.5825,0;-5.3991,.826,0;-5.0933,1.7781,0;-5.7222,1.4549,0;-3.5122,1.7954,0;-4.4643,2.1012,0;-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;-1.1055,-.167,0;-.7969,.7842,0;-3.2026,7.0848,0;-3.2042,8.0848,0;-2.2026,7.0863,0;-2.2042,8.0863,0;-1.2042,8.0878,0;-1.2026,7.0878,0;-.2042,8.0894,0;-.2026,7.0894,0;1.2966,7.5917,0;.7958,8.0909,0;1.2981,6.5917,0;.2981,6.5901,0;1.2997,5.5917,0;.2997,5.5901,0;1.3012,4.5917,0;.3012,4.5901,0;1.3027,3.5917,0;.3027,3.5901,0;1.3042,2.5917,0;.3042,2.5901,0;1.3058,1.5917,0;.3058,1.5901,0;-3.818,.8433,0;-3.1987,-2.064,0;-1.8763,-.7054,0;

Duplicates CHEMBL104955

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104955.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104955.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104955.sdf

Formula	C₂₆H₄₅N₅O₂S
MW	491.73
InChIKey	VSNRBVUVUKNPAU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	80
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	1
XLogP3	0
XLogP	8.13
logP	7.9365
PSA	98.15
MR	143.873
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.3545
PM7_Total_Energy_ev	-5499.41765
PM7_Electronic_Energy_ev	-58128.85323
PM7_Dipole_Debye	8.48059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	496.58
PM7_COSMO_Volue_cubic_ang	655.56
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	9.123
PM7_Global_Hardness_ev	4.5615
PM7_Global_Softness_ev	0.21922613175490518
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-1.140375
PM7_Electrophilicity_ev	2.711356160254302
OPENEYE_Name	~{N}-(2,6-diisopropylphenyl)-1-(1-dodecyltetrazol-5-yl)methanesulfonamide
SMILES	c1cc(c(c(c1)C(C)C)NS(=O)(=O)Cc2nnnn2CCCCCCCCCCCC)C(C)C
Canonical_SMILES	CCCCCCCCCCCCn1nnnc1CS(=O)(=O)Nc1c(cccc1C(C)C)C(C)C
InChI	1/C26H45N5O2S/c1-6-7-8-9-10-11-12-13-14-15-19-31-25(27-29-30-31)20-34(32,33)28-26-23(21(2)3)17-16-18-24(26)22(4)5/h16-18,21-22,28H,6-15,19-20H2,1-5H3
InChI_3D	1S/C26H45N5O2S/c1-6-7-8-9-10-11-12-13-14-15-19-31-25(27-29-30-31)20-34(32,33)28-26-23(21(2)3)17-16-18-24(26)22(4)5/h16-18,21-22,28H,6-15,19-20H2,1-5H3
AuxInfo	1/0/N:8,9,10,11,12,14,15,16,17,18,19,20,21,22,23,1,2,3,24,13,25,26,4,5,7,6,27,31,28,29,30,32,33,34/E:(2,3,4,5)(17,18)(21,22)(23,24)(32,33)/CRV:34.6/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s8;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4s9s10;s5s11s12;d7;s27;d28;s7s24s29;s6;;;s13s31d32d33;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;s26;s31;/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;;-4.2034,7.5832,0;-5.2462,1.302,0;-3.9883,1.9483,0;-4.316,-3.0649,0;-2.9039,-3.1425,0;-.9512,.3086,0;-3.2034,7.5848,0;-2.2034,7.5863,0;-1.2034,7.5878,0;-.2034,7.5894,0;.7966,7.5909,0;.7981,6.5909,0;.7997,5.5909,0;.8012,4.5909,0;.8027,3.5909,0;.8042,2.5909,0;.8058,1.5909,0;-4.2941,.9962,0;-3.5712,-2.3976,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-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;-4.2042,8.0832,0;-4.2026,7.0832,0;-4.7034,7.5825,0;-5.3991,.826,0;-5.0933,1.7781,0;-5.7222,1.4549,0;-3.5122,1.7954,0;-4.4643,2.1012,0;-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;-1.1055,-.167,0;-.7969,.7842,0;-3.2026,7.0848,0;-3.2042,8.0848,0;-2.2026,7.0863,0;-2.2042,8.0863,0;-1.2042,8.0878,0;-1.2026,7.0878,0;-.2042,8.0894,0;-.2026,7.0894,0;1.2966,7.5917,0;.7958,8.0909,0;1.2981,6.5917,0;.2981,6.5901,0;1.2997,5.5917,0;.2997,5.5901,0;1.3012,4.5917,0;.3012,4.5901,0;1.3027,3.5917,0;.3027,3.5901,0;1.3042,2.5917,0;.3042,2.5901,0;1.3058,1.5917,0;.3058,1.5901,0;-3.818,.8433,0;-3.1987,-2.064,0;-1.8763,-.7054,0;
Duplicates	CHEMBL104955
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104955.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104955.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104955.sdf