CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111130_t0 (12087)

Formula C₂₀H₂₆N₄S

MW 354.51

InChIKey DBZNPBDZBYFLFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.72

logP 4.3179

PSA 77.68

MR 118.096

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.50942

PM7_Total_Energy_ev -3726.73384

PM7_Electronic_Energy_ev -30542.75162

PM7_Dipole_Debye 4.43717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.046

PM7_LUMO_Energy_ev -1.952

PM7_COSMO_Area_square_ang 394.83

PM7_COSMO_Volue_cubic_ang 468.4

PM7_Electron_Affinity_ev 1.952

PM7_Ionization_Energy_ev 9.046

PM7_Energy_Gap_ev 7.094

PM7_Global_Hardness_ev 3.547

PM7_Global_Softness_ev 0.28192839018889204

PM7_Chemical_Potential_ev -5.499

PM7_Electronigativity_ev 5.499

PM7_Back_Donation_Energy_ev -0.88675

PM7_Electrophilicity_ev 4.262616436425148

OPENEYE_Name 5-[6-[5-(3-phenylpropyl)-2-thienyl]hexyl]-5~{H}-tetrazole

SMILES c1ccc(cc1)CCCc2ccc(s2)CCCCCCC3N=NN=N3

Canonical_SMILES C(CC[C@@H]1N=NN=N1)CCCc1ccc(s1)CCCc1ccccc1

InChI 1/C20H26N4S/c1(2-7-14-20-21-23-24-22-20)6-12-18-15-16-19(25-18)13-8-11-17-9-4-3-5-10-17/h3-5,9-10,15-16,20H,1-2,6-8,11-14H2

InChI_3D 1S/C20H26N4S/c1(2-7-14-20-21-23-24-22-20)6-12-18-15-16-19(25-18)13-8-11-17-9-4-3-5-10-17/h3-5,9-10,15-16,20H,1-2,6-8,11-14H2

AuxInfo 1/0/N:19,20,1,2,3,17,18,16,4,5,12,14,13,15,7,6,8,10,9,11,21,22,23,24,25/E:(4,5)(9,10)(21,22)(23,24)/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;s8;s9;s10;s11;s12s13;s14;s15;s17;s18s19;s11;s11;d21;d22s23;s9s10;s1;s2;s3;s4;s5;s6;s7;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-14.5732,-2.0762,0;-13.9071,-1.3302,0;-14.2658,-3.0278,0;-12.9236,-1.538,0;-13.2823,-3.2356,0;-8.2876,-4.2328,0;-7.2917,-4.1274,0;-12.6062,-2.4917,0;-8.6926,-3.3186,0;-7.0818,-3.148,0;;-11.6278,-2.6985,0;-9.671,-3.1119,0;-6.1681,-2.7418,0;-1.5991,-.7108,0;-10.6494,-2.9052,0;-5.2543,-2.3356,0;-2.5129,-1.117,0;-4.3405,-1.9294,0;-3.4267,-1.5232,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-7.9521,-2.6461,0;-15.0624,-1.9728,0;-14.0629,-.8551,0;-14.6004,-3.3993,0;-12.5906,-1.1651,0;-13.1286,-3.7113,0;-8.5378,-4.6657,0;-6.9572,-4.4991,0;-.2506,.4326,0;-11.5245,-2.2093,0;-11.7312,-3.1877,0;-9.7744,-3.6011,0;-9.5677,-2.6227,0;-6.3712,-2.2849,0;-5.965,-3.1987,0;-1.396,-1.1677,0;-1.8022,-.2539,0;-10.5461,-2.416,0;-10.7528,-3.3944,0;-5.4574,-1.8787,0;-5.0512,-2.7925,0;-2.3098,-1.5739,0;-2.716,-.6601,0;-4.5436,-1.4725,0;-4.1374,-2.3863,0;-3.2236,-1.9801,0;-3.6298,-1.0663,0;

Duplicates CHEMBL111130_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111130_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111130_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111130_t0.sdf

Formula	C₂₀H₂₆N₄S
MW	354.51
InChIKey	DBZNPBDZBYFLFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.72
logP	4.3179
PSA	77.68
MR	118.096
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.50942
PM7_Total_Energy_ev	-3726.73384
PM7_Electronic_Energy_ev	-30542.75162
PM7_Dipole_Debye	4.43717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.046
PM7_LUMO_Energy_ev	-1.952
PM7_COSMO_Area_square_ang	394.83
PM7_COSMO_Volue_cubic_ang	468.4
PM7_Electron_Affinity_ev	1.952
PM7_Ionization_Energy_ev	9.046
PM7_Energy_Gap_ev	7.094
PM7_Global_Hardness_ev	3.547
PM7_Global_Softness_ev	0.28192839018889204
PM7_Chemical_Potential_ev	-5.499
PM7_Electronigativity_ev	5.499
PM7_Back_Donation_Energy_ev	-0.88675
PM7_Electrophilicity_ev	4.262616436425148
OPENEYE_Name	5-[6-[5-(3-phenylpropyl)-2-thienyl]hexyl]-5~{H}-tetrazole
SMILES	c1ccc(cc1)CCCc2ccc(s2)CCCCCCC3N=NN=N3
Canonical_SMILES	C(CC[C@@H]1N=NN=N1)CCCc1ccc(s1)CCCc1ccccc1
InChI	1/C20H26N4S/c1(2-7-14-20-21-23-24-22-20)6-12-18-15-16-19(25-18)13-8-11-17-9-4-3-5-10-17/h3-5,9-10,15-16,20H,1-2,6-8,11-14H2
InChI_3D	1S/C20H26N4S/c1(2-7-14-20-21-23-24-22-20)6-12-18-15-16-19(25-18)13-8-11-17-9-4-3-5-10-17/h3-5,9-10,15-16,20H,1-2,6-8,11-14H2
AuxInfo	1/0/N:19,20,1,2,3,17,18,16,4,5,12,14,13,15,7,6,8,10,9,11,21,22,23,24,25/E:(4,5)(9,10)(21,22)(23,24)/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;s8;s9;s10;s11;s12s13;s14;s15;s17;s18s19;s11;s11;d21;d22s23;s9s10;s1;s2;s3;s4;s5;s6;s7;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-14.5732,-2.0762,0;-13.9071,-1.3302,0;-14.2658,-3.0278,0;-12.9236,-1.538,0;-13.2823,-3.2356,0;-8.2876,-4.2328,0;-7.2917,-4.1274,0;-12.6062,-2.4917,0;-8.6926,-3.3186,0;-7.0818,-3.148,0;;-11.6278,-2.6985,0;-9.671,-3.1119,0;-6.1681,-2.7418,0;-1.5991,-.7108,0;-10.6494,-2.9052,0;-5.2543,-2.3356,0;-2.5129,-1.117,0;-4.3405,-1.9294,0;-3.4267,-1.5232,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-7.9521,-2.6461,0;-15.0624,-1.9728,0;-14.0629,-.8551,0;-14.6004,-3.3993,0;-12.5906,-1.1651,0;-13.1286,-3.7113,0;-8.5378,-4.6657,0;-6.9572,-4.4991,0;-.2506,.4326,0;-11.5245,-2.2093,0;-11.7312,-3.1877,0;-9.7744,-3.6011,0;-9.5677,-2.6227,0;-6.3712,-2.2849,0;-5.965,-3.1987,0;-1.396,-1.1677,0;-1.8022,-.2539,0;-10.5461,-2.416,0;-10.7528,-3.3944,0;-5.4574,-1.8787,0;-5.0512,-2.7925,0;-2.3098,-1.5739,0;-2.716,-.6601,0;-4.5436,-1.4725,0;-4.1374,-2.3863,0;-3.2236,-1.9801,0;-3.6298,-1.0663,0;
Duplicates	CHEMBL111130_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111130_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111130_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111130_t0.sdf