CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199186_m1 (2542139)

Formula C₂₆H₃₂N₂S

MW 404.61

InChIKey HDWRBZFDTNIOOO-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 2

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.37

logP 4.9207

PSA 50.02

MR 135.549

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 401.53737

PM7_Total_Energy_ev -4159.28333

PM7_Electronic_Energy_ev -39899.29012

PM7_Dipole_Debye 7.51162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.72

PM7_LUMO_Energy_ev -7.143

PM7_COSMO_Area_square_ang 421.38

PM7_COSMO_Volue_cubic_ang 527.31

PM7_Electron_Affinity_ev 7.143

PM7_Ionization_Energy_ev 14.72

PM7_Energy_Gap_ev 7.577

PM7_Global_Hardness_ev 3.7885

PM7_Global_Softness_ev 0.2639567110993797

PM7_Chemical_Potential_ev -10.9315

PM7_Electronigativity_ev 10.9315

PM7_Back_Donation_Energy_ev -0.947125

PM7_Electrophilicity_ev 15.771108915137917

OPENEYE_Name (6~{R},8~{S})-4,12-dibenzyl-14-thia-4,12-diazoniadispiro[5.1.5^{8}.2^{6}]pentadeca-4,12-diene

SMILES c1ccc(cc1)C[N+]2=CC3(CCC2)CC4(C=[N+](CCC4)Cc5ccccc5)SC3

Canonical_SMILES c1ccc(cc1)C[N]1=C[C@@]2(CCC1)SC[C@@]1(C2)CCC[N](=C1)Cc1ccccc1

InChI 1/C26H32N2S/c1-3-9-23(10-4-1)17-27-15-7-13-25(20-27)19-26(29-22-25)14-8-16-28(21-26)18-24-11-5-2-6-12-24/h1-6,9-12,20-21H,7-8,13-19,22H2/q+2

InChI_3D 1S/C26H32N2S/c1-3-9-23(10-4-1)17-27-15-7-13-25(20-27)19-26(29-22-25)14-8-16-28(21-26)18-24-11-5-2-6-12-24/h1-6,9-12,20-21H,7-8,13-19,22H2/t25-,26+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,15,16,7,8,9,10,17,18,20,21,25,26,19,13,14,22,11,12,23,24,27,28,29/E:(3,4)(5,6)(9,10)(11,12)/CRV:27+1,28+1/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s15;s16;;s15;s16;;s13s17s19s22;s14s18s19;s11;s12;d13s20s25;d14s21s26;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s26;s26;/rC:2.5817,3.8021,0;-5.8522,-4.5784,0;2.8415,2.8364,0;1.6169,4.0655,0;-6.5606,-3.8726,0;-4.8852,-4.3234,0;2.1294,2.1269,0;.9048,3.3561,0;-6.2994,-2.9019,0;-4.624,-3.3528,0;1.1574,2.3832,0;-5.3298,-2.6371,0;-1.2318,1.2351,0;-3.8279,-.4448,0;-.713,-.7079,0;-5.2622,.9895,0;-1.6787,-.4482,0;-4.288,1.2506,0;-2.7551,-.0677,0;;-5.5272,.0114,0;-2.2438,1.4797,0;-1.9381,.5233,0;-3.5708,.5335,0;.449,1.6774,0;-5.07,-1.6714,0;-.2594,.9716,0;-4.8101,-.7058,0;-3.2508,1.4847,0;2.9359,4.155,0;-5.9821,-5.0613,0;3.3244,2.7068,0;1.4891,4.5489,0;-7.0436,-4.0022,0;-4.5326,-4.6779,0;2.2593,1.6441,0;.4225,3.4878,0;-6.6537,-2.549,0;-4.1406,-3.2253,0;-1.3615,1.718,0;-3.4739,-.7979,0;-.3042,-.9958,0;-.9251,-1.1607,0;-5.7602,1.034,0;-5.3053,1.4876,0;-1.7227,-.9463,0;-2.1768,-.4913,0;-4.4993,1.7037,0;-3.8784,1.5374,0;-2.4219,-.4405,0;-3.0916,-.4375,0;.4535,.2105,0;.2857,-.4103,0;-5.8144,-.3979,0;-5.98,.2236,0;-2.2936,1.9772,0;-1.7542,1.5813,0;.8019,1.3232,0;.0961,2.0316,0;-5.5528,-1.5415,0;-4.5871,-1.8014,0;

Duplicates CHEMBL5199186_m1;CHEMBL5222540

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199186_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199186_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199186_m1.sdf

Formula	C₂₆H₃₂N₂S
MW	404.61
InChIKey	HDWRBZFDTNIOOO-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	2
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.37
logP	4.9207
PSA	50.02
MR	135.549
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	401.53737
PM7_Total_Energy_ev	-4159.28333
PM7_Electronic_Energy_ev	-39899.29012
PM7_Dipole_Debye	7.51162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.72
PM7_LUMO_Energy_ev	-7.143
PM7_COSMO_Area_square_ang	421.38
PM7_COSMO_Volue_cubic_ang	527.31
PM7_Electron_Affinity_ev	7.143
PM7_Ionization_Energy_ev	14.72
PM7_Energy_Gap_ev	7.577
PM7_Global_Hardness_ev	3.7885
PM7_Global_Softness_ev	0.2639567110993797
PM7_Chemical_Potential_ev	-10.9315
PM7_Electronigativity_ev	10.9315
PM7_Back_Donation_Energy_ev	-0.947125
PM7_Electrophilicity_ev	15.771108915137917
OPENEYE_Name	(6~{R},8~{S})-4,12-dibenzyl-14-thia-4,12-diazoniadispiro[5.1.5^{8}.2^{6}]pentadeca-4,12-diene
SMILES	c1ccc(cc1)C[N+]2=CC3(CCC2)CC4(C=[N+](CCC4)Cc5ccccc5)SC3
Canonical_SMILES	c1ccc(cc1)C[N]1=C[C@@]2(CCC1)SC[C@@]1(C2)CCC[N](=C1)Cc1ccccc1
InChI	1/C26H32N2S/c1-3-9-23(10-4-1)17-27-15-7-13-25(20-27)19-26(29-22-25)14-8-16-28(21-26)18-24-11-5-2-6-12-24/h1-6,9-12,20-21H,7-8,13-19,22H2/q+2
InChI_3D	1S/C26H32N2S/c1-3-9-23(10-4-1)17-27-15-7-13-25(20-27)19-26(29-22-25)14-8-16-28(21-26)18-24-11-5-2-6-12-24/h1-6,9-12,20-21H,7-8,13-19,22H2/t25-,26+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,15,16,7,8,9,10,17,18,20,21,25,26,19,13,14,22,11,12,23,24,27,28,29/E:(3,4)(5,6)(9,10)(11,12)/CRV:27+1,28+1/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s15;s16;;s15;s16;;s13s17s19s22;s14s18s19;s11;s12;d13s20s25;d14s21s26;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s26;s26;/rC:2.5817,3.8021,0;-5.8522,-4.5784,0;2.8415,2.8364,0;1.6169,4.0655,0;-6.5606,-3.8726,0;-4.8852,-4.3234,0;2.1294,2.1269,0;.9048,3.3561,0;-6.2994,-2.9019,0;-4.624,-3.3528,0;1.1574,2.3832,0;-5.3298,-2.6371,0;-1.2318,1.2351,0;-3.8279,-.4448,0;-.713,-.7079,0;-5.2622,.9895,0;-1.6787,-.4482,0;-4.288,1.2506,0;-2.7551,-.0677,0;;-5.5272,.0114,0;-2.2438,1.4797,0;-1.9381,.5233,0;-3.5708,.5335,0;.449,1.6774,0;-5.07,-1.6714,0;-.2594,.9716,0;-4.8101,-.7058,0;-3.2508,1.4847,0;2.9359,4.155,0;-5.9821,-5.0613,0;3.3244,2.7068,0;1.4891,4.5489,0;-7.0436,-4.0022,0;-4.5326,-4.6779,0;2.2593,1.6441,0;.4225,3.4878,0;-6.6537,-2.549,0;-4.1406,-3.2253,0;-1.3615,1.718,0;-3.4739,-.7979,0;-.3042,-.9958,0;-.9251,-1.1607,0;-5.7602,1.034,0;-5.3053,1.4876,0;-1.7227,-.9463,0;-2.1768,-.4913,0;-4.4993,1.7037,0;-3.8784,1.5374,0;-2.4219,-.4405,0;-3.0916,-.4375,0;.4535,.2105,0;.2857,-.4103,0;-5.8144,-.3979,0;-5.98,.2236,0;-2.2936,1.9772,0;-1.7542,1.5813,0;.8019,1.3232,0;.0961,2.0316,0;-5.5528,-1.5415,0;-4.5871,-1.8014,0;
Duplicates	CHEMBL5199186_m1;CHEMBL5222540
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199186_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199186_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199186_m1.sdf