CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187952 (2529888)

Formula C₂₆H₂₃N₃O₃S

MW 457.55

InChIKey KMWDKBAKCDLVGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.34

logP 5.9591

PSA 117.57

MR 131.431

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.14754

PM7_Total_Energy_ev -5122.40394

PM7_Electronic_Energy_ev -42969.29394

PM7_Dipole_Debye 4.08384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -1.156

PM7_COSMO_Area_square_ang 486.78

PM7_COSMO_Volue_cubic_ang 557.22

PM7_Electron_Affinity_ev 1.156

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -5.009

PM7_Electronigativity_ev 5.009

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 3.2559150012976903

OPENEYE_Name 4-allyl-2-(3-allyl-4-hydroxy-phenyl)-6-[[5-(3-pyridyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenol

SMILES c1cc(cnc1)c2nnc(o2)SCc3cc(cc(c3O)c4ccc(c(c4)CC=C)O)CC=C

Canonical_SMILES C=CCc1cc(CSc2nnc(o2)c2cccnc2)c(c(c1)c1ccc(c(c1)CC=C)O)O

InChI 1/C26H23N3O3S/c1-3-6-17-12-21(16-33-26-29-28-25(32-26)20-8-5-11-27-15-20)24(31)22(13-17)18-9-10-23(30)19(14-18)7-4-2/h3-5,8-15,30-31H,1-2,6-7,16H2

InChI_3D 1S/C26H23N3O3S/c1-3-6-17-12-21(16-33-26-29-28-25(32-26)20-8-5-11-27-15-20)24(31)22(13-17)18-9-10-23(30)19(14-18)7-4-2/h3-5,8-15,30-31H,1-2,6-7,16H2

AuxInfo 1/0/N:20,21,22,23,1,24,25,2,3,4,8,7,6,5,9,26,13,10,14,11,15,12,16,17,18,19,27,28,29,31,32,30,33/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;;s3d5;s2d9;d6s10;s6d7;s5;s7;s4d14;s12d15;s11;;;;d20;d21;s13s22;s14s23;s15;d8s9;d18;d19s28;s18s19;s16;s17;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s26;s31;s32;/rC:-.8675,.4975,0;;8.4699,-1.5747,0;9.4705,-1.4788,0;8.6354,-3.3018,0;6.6474,-3.4969,0;5.0668,-2.7814,0;-.8675,1.5027,0;.8675,1.5027,0;8.0574,-2.4857,0;.8675,.4975,0;7.062,-2.5812,0;5.6519,-3.5924,0;9.636,-3.2059,0;5.4814,-1.8656,0;10.0586,-2.2939,0;6.481,-1.7609,0;1.7328,-.0038,0;3.3162,-.345,0;5.4099,-6.227,0;10.3741,-5.7466,0;4.8271,-5.4144,0;10.7919,-4.8381,0;5.2395,-4.5034,0;10.214,-4.022,0;4.8962,-1.0547,0;0,2.0104,0;1.8371,-.9999,0;2.8161,-1.2109,0;2.6515,.4026,0;11.0541,-2.1985,0;6.8935,-.8499,0;4.3111,-.2438,0;-1.3001,.2469,0;0,-.5,0;8.1791,-1.168,0;9.6767,-1.0233,0;8.4272,-3.7564,0;6.9382,-3.9036,0;4.5693,-2.8313,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2037,-6.6825,0;5.9075,-6.1778,0;10.6631,-6.1547,0;9.8763,-5.7929,0;4.3296,-5.4635,0;11.2898,-4.7918,0;4.784,-4.2971,0;5.695,-4.7096,0;10.622,-3.733,0;9.8059,-4.311,0;5.3017,-.7621,0;4.4908,-1.3473,0;11.2616,-1.7436,0;6.6021,-.4435,0;

Duplicates CHEMBL5187952

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187952.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187952.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187952.sdf

Formula	C₂₆H₂₃N₃O₃S
MW	457.55
InChIKey	KMWDKBAKCDLVGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.34
logP	5.9591
PSA	117.57
MR	131.431
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.14754
PM7_Total_Energy_ev	-5122.40394
PM7_Electronic_Energy_ev	-42969.29394
PM7_Dipole_Debye	4.08384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-1.156
PM7_COSMO_Area_square_ang	486.78
PM7_COSMO_Volue_cubic_ang	557.22
PM7_Electron_Affinity_ev	1.156
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-5.009
PM7_Electronigativity_ev	5.009
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	3.2559150012976903
OPENEYE_Name	4-allyl-2-(3-allyl-4-hydroxy-phenyl)-6-[[5-(3-pyridyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenol
SMILES	c1cc(cnc1)c2nnc(o2)SCc3cc(cc(c3O)c4ccc(c(c4)CC=C)O)CC=C
Canonical_SMILES	C=CCc1cc(CSc2nnc(o2)c2cccnc2)c(c(c1)c1ccc(c(c1)CC=C)O)O
InChI	1/C26H23N3O3S/c1-3-6-17-12-21(16-33-26-29-28-25(32-26)20-8-5-11-27-15-20)24(31)22(13-17)18-9-10-23(30)19(14-18)7-4-2/h3-5,8-15,30-31H,1-2,6-7,16H2
InChI_3D	1S/C26H23N3O3S/c1-3-6-17-12-21(16-33-26-29-28-25(32-26)20-8-5-11-27-15-20)24(31)22(13-17)18-9-10-23(30)19(14-18)7-4-2/h3-5,8-15,30-31H,1-2,6-7,16H2
AuxInfo	1/0/N:20,21,22,23,1,24,25,2,3,4,8,7,6,5,9,26,13,10,14,11,15,12,16,17,18,19,27,28,29,31,32,30,33/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;;s3d5;s2d9;d6s10;s6d7;s5;s7;s4d14;s12d15;s11;;;;d20;d21;s13s22;s14s23;s15;d8s9;d18;d19s28;s18s19;s16;s17;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s26;s31;s32;/rC:-.8675,.4975,0;;8.4699,-1.5747,0;9.4705,-1.4788,0;8.6354,-3.3018,0;6.6474,-3.4969,0;5.0668,-2.7814,0;-.8675,1.5027,0;.8675,1.5027,0;8.0574,-2.4857,0;.8675,.4975,0;7.062,-2.5812,0;5.6519,-3.5924,0;9.636,-3.2059,0;5.4814,-1.8656,0;10.0586,-2.2939,0;6.481,-1.7609,0;1.7328,-.0038,0;3.3162,-.345,0;5.4099,-6.227,0;10.3741,-5.7466,0;4.8271,-5.4144,0;10.7919,-4.8381,0;5.2395,-4.5034,0;10.214,-4.022,0;4.8962,-1.0547,0;0,2.0104,0;1.8371,-.9999,0;2.8161,-1.2109,0;2.6515,.4026,0;11.0541,-2.1985,0;6.8935,-.8499,0;4.3111,-.2438,0;-1.3001,.2469,0;0,-.5,0;8.1791,-1.168,0;9.6767,-1.0233,0;8.4272,-3.7564,0;6.9382,-3.9036,0;4.5693,-2.8313,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2037,-6.6825,0;5.9075,-6.1778,0;10.6631,-6.1547,0;9.8763,-5.7929,0;4.3296,-5.4635,0;11.2898,-4.7918,0;4.784,-4.2971,0;5.695,-4.7096,0;10.622,-3.733,0;9.8059,-4.311,0;5.3017,-.7621,0;4.4908,-1.3473,0;11.2616,-1.7436,0;6.6021,-.4435,0;
Duplicates	CHEMBL5187952
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187952.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187952.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187952.sdf