CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111563_p0_t0 (12610)

Formula C₂₂H₃₀N₂O₄S

MW 418.55

InChIKey QOFXYHINPRUEMS-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.2384

PSA 124.29

MR 123.2

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.87003

PM7_Total_Energy_ev -4838.24379

PM7_Electronic_Energy_ev -40603.09928

PM7_Dipole_Debye 5.01496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 444.34

PM7_COSMO_Volue_cubic_ang 512.23

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 3.180365963855422

OPENEYE_Name 4-[[(5~{Z})-5-[(3,5-di~{tert}-butyl-4-hydroxy-phenyl)methylene]-4-oxo-thiazol-2-yl]amino]butanoic acid

SMILES c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)C=C2C(=O)N=C(S2)NCCCC(=O)O

Canonical_SMILES OC(=O)CCCNC1=NC(=O)/C(=C/c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)/S1

InChI 1/C22H30N2O4S/c1-21(2,3)14-10-13(11-15(18(14)27)22(4,5)6)12-16-19(28)24-20(29-16)23-9-7-8-17(25)26/h10-12,27H,7-9H2,1-6H3,(H,25,26)(H,23,24,28)/f/h23,25H

InChI_3D 1S/C22H30N2O4S/c1-21(2,3)14-10-13(11-15(18(14)27)22(4,5)6)12-16-19(28)24-20(29-16)23-9-7-8-17(25)26/h10-12,27H,7-9H2,1-6H3,(H,25,26)(H,23,24,28)/b16-12-

AuxInfo 1/1/N:12,13,14,15,16,17,19,18,20,1,2,10,3,4,5,7,11,6,8,9,21,22,24,23,26,28,27,25,29/E:(1,2,3,4,5,6)(10,11)(14,15)(21,22)(25,26)/F:12,13,14,15,16,17,19,18,20,1,2,10,3,4,5,7,11,6,8,9,21,22,24,23,28,26,27,25,29/E:(1,2,3,4,5,6)(10,11)(14,15)(21,22)/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s3w7;;;;;;;;s11;s18;s19;s4s12s13s14;s5s15s16s17;s8d9;s9s20;d8;d11;s6;s11;s7s9;s1;s2;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;s27;s28;/rC:-.8773,3.6394,0;-2.5743,3.2781,0;-1.6222,2.9722,0;-1.0867,4.6226,0;-2.7837,4.2612,0;-2.0409,4.9385,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;3.1014,5.1711,0;.884,5.0454,0;.9617,6.4575,0;-.4504,6.5351,0;-4.144,5.7485,0;-4.7556,3.8444,0;-5.4019,5.1023,0;2.8922,4.1933,0;2.683,3.2154,0;2.4738,2.2375,0;.2168,5.7902,0;-4.4498,4.7964,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;4.0529,5.4789,0;-2.2492,5.9165,0;2.3591,5.8413,0;.5007,1.5426,0;-.402,3.4844,0;-2.9452,2.9428,0;-1.6291,.9258,0;.5116,4.7118,0;1.2565,5.379,0;1.2176,4.673,0;1.2953,6.085,0;.628,6.8299,0;1.3341,6.7911,0;-.078,6.8687,0;-.8229,6.2015,0;-.784,6.9075,0;-3.6679,5.5956,0;-4.62,5.9014,0;-3.991,6.2246,0;-5.2317,3.9973,0;-4.2796,3.6914,0;-4.9086,3.3683,0;-5.249,5.5783,0;-5.5548,4.6262,0;-5.8779,5.2552,0;3.3811,4.0887,0;2.4033,4.2979,0;3.1719,3.1108,0;2.1941,3.32,0;2.9627,2.1329,0;1.9848,2.3421,0;2.6357,.9246,0;-1.8778,6.2513,0;2.4638,6.3302,0;

Duplicates CHEMBL111563_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111563_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111563_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111563_p0_t0.sdf

Formula	C₂₂H₃₀N₂O₄S
MW	418.55
InChIKey	QOFXYHINPRUEMS-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.2384
PSA	124.29
MR	123.2
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.87003
PM7_Total_Energy_ev	-4838.24379
PM7_Electronic_Energy_ev	-40603.09928
PM7_Dipole_Debye	5.01496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	444.34
PM7_COSMO_Volue_cubic_ang	512.23
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	3.180365963855422
OPENEYE_Name	4-[[(5~{Z})-5-[(3,5-di~{tert}-butyl-4-hydroxy-phenyl)methylene]-4-oxo-thiazol-2-yl]amino]butanoic acid
SMILES	c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)C=C2C(=O)N=C(S2)NCCCC(=O)O
Canonical_SMILES	OC(=O)CCCNC1=NC(=O)/C(=C/c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)/S1
InChI	1/C22H30N2O4S/c1-21(2,3)14-10-13(11-15(18(14)27)22(4,5)6)12-16-19(28)24-20(29-16)23-9-7-8-17(25)26/h10-12,27H,7-9H2,1-6H3,(H,25,26)(H,23,24,28)/f/h23,25H
InChI_3D	1S/C22H30N2O4S/c1-21(2,3)14-10-13(11-15(18(14)27)22(4,5)6)12-16-19(28)24-20(29-16)23-9-7-8-17(25)26/h10-12,27H,7-9H2,1-6H3,(H,25,26)(H,23,24,28)/b16-12-
AuxInfo	1/1/N:12,13,14,15,16,17,19,18,20,1,2,10,3,4,5,7,11,6,8,9,21,22,24,23,26,28,27,25,29/E:(1,2,3,4,5,6)(10,11)(14,15)(21,22)(25,26)/F:12,13,14,15,16,17,19,18,20,1,2,10,3,4,5,7,11,6,8,9,21,22,24,23,28,26,27,25,29/E:(1,2,3,4,5,6)(10,11)(14,15)(21,22)/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s3w7;;;;;;;;s11;s18;s19;s4s12s13s14;s5s15s16s17;s8d9;s9s20;d8;d11;s6;s11;s7s9;s1;s2;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;s27;s28;/rC:-.8773,3.6394,0;-2.5743,3.2781,0;-1.6222,2.9722,0;-1.0867,4.6226,0;-2.7837,4.2612,0;-2.0409,4.9385,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;3.1014,5.1711,0;.884,5.0454,0;.9617,6.4575,0;-.4504,6.5351,0;-4.144,5.7485,0;-4.7556,3.8444,0;-5.4019,5.1023,0;2.8922,4.1933,0;2.683,3.2154,0;2.4738,2.2375,0;.2168,5.7902,0;-4.4498,4.7964,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;4.0529,5.4789,0;-2.2492,5.9165,0;2.3591,5.8413,0;.5007,1.5426,0;-.402,3.4844,0;-2.9452,2.9428,0;-1.6291,.9258,0;.5116,4.7118,0;1.2565,5.379,0;1.2176,4.673,0;1.2953,6.085,0;.628,6.8299,0;1.3341,6.7911,0;-.078,6.8687,0;-.8229,6.2015,0;-.784,6.9075,0;-3.6679,5.5956,0;-4.62,5.9014,0;-3.991,6.2246,0;-5.2317,3.9973,0;-4.2796,3.6914,0;-4.9086,3.3683,0;-5.249,5.5783,0;-5.5548,4.6262,0;-5.8779,5.2552,0;3.3811,4.0887,0;2.4033,4.2979,0;3.1719,3.1108,0;2.1941,3.32,0;2.9627,2.1329,0;1.9848,2.3421,0;2.6357,.9246,0;-1.8778,6.2513,0;2.4638,6.3302,0;
Duplicates	CHEMBL111563_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111563_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111563_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111563_p0_t0.sdf