CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100936_s0_t1 (984)

Formula C₂₇H₃₈N₆OS

MW 494.7

InChIKey YXLHVIFKUQOLQU-FTVRWRRNNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 16

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 10.04

logP 6.8453

PSA 117.25

MR 143.898

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 493.00324

PM7_Total_Energy_ev -5397.95656

PM7_Electronic_Energy_ev -56014.85822

PM7_Dipole_Debye 25.16488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.79

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 497.19

PM7_COSMO_Volue_cubic_ang 664.98

PM7_Electron_Affinity_ev 0.997

PM7_Ionization_Energy_ev -2.091

PM7_Energy_Gap_ev 2.091

PM7_Global_Hardness_ev 1.0455

PM7_Global_Softness_ev 0.9564801530368244

PM7_Chemical_Potential_ev -4.878

PM7_Electronigativity_ev 4.878

PM7_Back_Donation_Energy_ev -0.261375

PM7_Electrophilicity_ev 11.379667144906744

OPENEYE_Name ~{N}-[(~{S})-[(1~{Z})-1-dodecylidenetetrazole-1,4-diium-5-yl]-phenyl-methyl]-2-methylsulfanyl-pyridine-4-carboxamide

SMILES c1ccc(cc1)C(C2=[NH+]N=N[N+]2=CCCCCCCCCCCC)NC(=O)c3ccnc(c3)SC

Canonical_SMILES CCCCCCCCCCC/C=n/1nn[nH]c1[C@H](c1ccccc1)NC(=O)c1ccnc(c1)SC

InChI 1/C27H36N6OS/c1-3-4-5-6-7-8-9-10-11-15-20-33-26(30-31-32-33)25(22-16-13-12-14-17-22)29-27(34)23-18-19-28-24(21-23)35-2/h12-14,16-21,25H,3-11,15H2,1-2H3/p+2/fC27H38N6OS/h29-30H/q+2

InChI_3D 1S/C27H38N6OS/c1-3-4-5-6-7-8-9-10-11-15-20-33-26(30-31-32-33)25(22-16-13-12-14-17-22)29-27(34)23-18-19-28-24(21-23)35-2/h12-14,16-21,25,30H,3-11,15H2,1-2H3,(H,29,34)/b33-20-/t25-/m0/s1

AuxInfo 1/5/N:14,15,16,17,18,19,20,21,22,23,24,1,2,3,25,4,5,6,8,26,7,10,9,11,27,12,13,28,33,29,30,31,32,34,35/E:(13,14)(16,17)/F:m/E:m/CRV:33+1,34-1/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6d7;d4s5;s7;;s9;;;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s10s12;s8d11;d12;s29;d30;s12w26s31;s13s27;d13;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;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;s29;/rC:.866,-6.2604,0;-.0015,-5.7629,0;1.7335,-5.7629,0;-.0015,-4.7577,0;1.7335,-4.7577,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.866,-4.25,0;.8675,1.5027,0;2.616,-2.5,0;0,-1,0;4.5942,7.1423,0;2.3886,3.3732,0;5.3381,6.474,0;6.082,5.8057,0;6.8259,5.1374,0;7.5697,4.469,0;6.9014,3.7252,0;6.2331,2.9813,0;5.5648,2.2374,0;4.8965,1.4935,0;4.2282,.7497,0;3.5598,.0058,0;2.8915,-.7381,0;.866,-2.5,0;0,2.0104,0;3.2013,-3.3109,0;4.1539,-3.0018,0;4.1568,-2.0001,0;3.2016,-1.6888,0;.866,-1.5,0;-.866,-1.5,0;2.3856,2.3732,0;.866,-6.7604,0;-.4341,-6.0135,0;2.1662,-6.0135,0;-.4352,-4.509,0;2.1673,-4.509,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.2601,6.7704,0;4.9284,7.5142,0;4.2223,7.4765,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;5.6723,6.8459,0;5.004,6.1021,0;6.4162,6.1776,0;5.7478,5.4337,0;7.16,5.5093,0;6.4917,4.7654,0;7.9039,4.841,0;7.9417,4.1349,0;7.2734,3.391,0;6.5295,4.0593,0;6.605,2.6471,0;5.8612,3.3154,0;5.9367,1.9033,0;5.1929,2.5716,0;5.2684,1.1594,0;4.5245,1.8277,0;4.6001,.4155,0;3.8562,1.0838,0;3.9318,-.3284,0;3.1879,.3399,0;2.4023,-.6347,0;.366,-2.5,0;1.299,-1.25,0;3.046,-3.7861,0;

Duplicates CHEMBL100936_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100936_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100936_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100936_s0_t1.sdf

Formula	C₂₇H₃₈N₆OS
MW	494.7
InChIKey	YXLHVIFKUQOLQU-FTVRWRRNNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	16
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	10.04
logP	6.8453
PSA	117.25
MR	143.898
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	493.00324
PM7_Total_Energy_ev	-5397.95656
PM7_Electronic_Energy_ev	-56014.85822
PM7_Dipole_Debye	25.16488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.79
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	497.19
PM7_COSMO_Volue_cubic_ang	664.98
PM7_Electron_Affinity_ev	0.997
PM7_Ionization_Energy_ev	-2.091
PM7_Energy_Gap_ev	2.091
PM7_Global_Hardness_ev	1.0455
PM7_Global_Softness_ev	0.9564801530368244
PM7_Chemical_Potential_ev	-4.878
PM7_Electronigativity_ev	4.878
PM7_Back_Donation_Energy_ev	-0.261375
PM7_Electrophilicity_ev	11.379667144906744
OPENEYE_Name	~{N}-[(~{S})-[(1~{Z})-1-dodecylidenetetrazole-1,4-diium-5-yl]-phenyl-methyl]-2-methylsulfanyl-pyridine-4-carboxamide
SMILES	c1ccc(cc1)C(C2=[NH+]N=N[N+]2=CCCCCCCCCCCC)NC(=O)c3ccnc(c3)SC
Canonical_SMILES	CCCCCCCCCCC/C=n/1nn[nH]c1[C@H](c1ccccc1)NC(=O)c1ccnc(c1)SC
InChI	1/C27H36N6OS/c1-3-4-5-6-7-8-9-10-11-15-20-33-26(30-31-32-33)25(22-16-13-12-14-17-22)29-27(34)23-18-19-28-24(21-23)35-2/h12-14,16-21,25H,3-11,15H2,1-2H3/p+2/fC27H38N6OS/h29-30H/q+2
InChI_3D	1S/C27H38N6OS/c1-3-4-5-6-7-8-9-10-11-15-20-33-26(30-31-32-33)25(22-16-13-12-14-17-22)29-27(34)23-18-19-28-24(21-23)35-2/h12-14,16-21,25,30H,3-11,15H2,1-2H3,(H,29,34)/b33-20-/t25-/m0/s1
AuxInfo	1/5/N:14,15,16,17,18,19,20,21,22,23,24,1,2,3,25,4,5,6,8,26,7,10,9,11,27,12,13,28,33,29,30,31,32,34,35/E:(13,14)(16,17)/F:m/E:m/CRV:33+1,34-1/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6d7;d4s5;s7;;s9;;;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s10s12;s8d11;d12;s29;d30;s12w26s31;s13s27;d13;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;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;s29;/rC:.866,-6.2604,0;-.0015,-5.7629,0;1.7335,-5.7629,0;-.0015,-4.7577,0;1.7335,-4.7577,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.866,-4.25,0;.8675,1.5027,0;2.616,-2.5,0;0,-1,0;4.5942,7.1423,0;2.3886,3.3732,0;5.3381,6.474,0;6.082,5.8057,0;6.8259,5.1374,0;7.5697,4.469,0;6.9014,3.7252,0;6.2331,2.9813,0;5.5648,2.2374,0;4.8965,1.4935,0;4.2282,.7497,0;3.5598,.0058,0;2.8915,-.7381,0;.866,-2.5,0;0,2.0104,0;3.2013,-3.3109,0;4.1539,-3.0018,0;4.1568,-2.0001,0;3.2016,-1.6888,0;.866,-1.5,0;-.866,-1.5,0;2.3856,2.3732,0;.866,-6.7604,0;-.4341,-6.0135,0;2.1662,-6.0135,0;-.4352,-4.509,0;2.1673,-4.509,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.2601,6.7704,0;4.9284,7.5142,0;4.2223,7.4765,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;5.6723,6.8459,0;5.004,6.1021,0;6.4162,6.1776,0;5.7478,5.4337,0;7.16,5.5093,0;6.4917,4.7654,0;7.9039,4.841,0;7.9417,4.1349,0;7.2734,3.391,0;6.5295,4.0593,0;6.605,2.6471,0;5.8612,3.3154,0;5.9367,1.9033,0;5.1929,2.5716,0;5.2684,1.1594,0;4.5245,1.8277,0;4.6001,.4155,0;3.8562,1.0838,0;3.9318,-.3284,0;3.1879,.3399,0;2.4023,-.6347,0;.366,-2.5,0;1.299,-1.25,0;3.046,-3.7861,0;
Duplicates	CHEMBL100936_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100936_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100936_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100936_s0_t1.sdf