CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192715_t1 (2535136)

Formula C₂₁H₂₄N₂O₅S

MW 416.49

InChIKey YUOFPJKVYRMPEE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.2813

PSA 113.73

MR 116.744

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.35645

PM7_Total_Energy_ev -4927.65276

PM7_Electronic_Energy_ev -39478.15738

PM7_Dipole_Debye 5.42458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -1.606

PM7_COSMO_Area_square_ang 438.12

PM7_COSMO_Volue_cubic_ang 491.7

PM7_Electron_Affinity_ev 1.606

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -5.356

PM7_Electronigativity_ev 5.356

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 3.8248981333333334

OPENEYE_Name ~{tert}-butyl 3-[(5~{Z})-4-ethoxycarbonyl-3-hydroxy-5-phenylimino-2-thienylidene]azetidine-1-carboxylate

SMILES c1ccc(cc1)N=C2C(=C(C(=C3CN(C3)C(=O)OC(C)(C)C)S2)O)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C(O)C(=C2CN(C2)C(=O)OC(C)(C)C)S/C/1=Nc1ccccc1

InChI 1/C21H24N2O5S/c1-5-27-19(25)15-16(24)17(29-18(15)22-14-9-7-6-8-10-14)13-11-23(12-13)20(26)28-21(2,3)4/h6-10,24H,5,11-12H2,1-4H3

InChI_3D 1S/C21H24N2O5S/c1-5-27-19(25)15-16(24)17(29-18(15)22-14-9-7-6-8-10-14)13-11-23(12-13)20(26)28-21(2,3)4/h6-10,24H,5,11-12H2,1-4H3/b22-18-

AuxInfo 1/0/N:16,17,18,19,20,1,2,3,4,5,14,15,9,6,7,11,8,10,12,13,21,23,22,24,25,26,27,28,29/E:(2,3,4)(7,8)(9,10)(11,12)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;s7;d7s8;s7;;s9;s9;;;;;s16;s17s18s19;s13s14s15;s6w10;s11;d12;d13;s12s20;s13s21;s8s10;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:.7077,-5.0392,0;.8738,-4.053,0;-.2274,-5.3938,0;.097,-3.415,0;-1.0042,-4.7558,0;-.8459,-3.7632,0;-2.1598,-1.4321,0;-.7107,-.7035,0;;-1.4554,-2.1419,0;-1.6993,-.5428,0;-3.1482,-1.5834,0;1.7157,1.6983,0;.0051,.9999,0;.9999,-.0051,0;-5.7505,-1.1057,0;2.8832,4.0725,0;2.876,2.6583,0;1.469,4.0797,0;-4.762,-.9543,0;2.1725,3.369,0;1.005,.9948,0;-1.6187,-3.1285,0;-2.1486,.3506,0;-3.5115,-2.5151,0;2.6803,1.4345,0;-3.7735,-.803,0;1.4618,2.6655,0;-.5596,-1.6967,0;1.094,-5.3565,0;1.3421,-3.8777,0;-.3083,-5.8872,0;.1801,-2.922,0;-1.4717,-4.9331,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-5.8262,-.6114,0;-5.6748,-1.5999,0;-6.2447,-1.1813,0;3.235,3.7172,0;2.5315,4.4279,0;3.2386,4.4243,0;2.5207,2.3066,0;3.2314,3.0101,0;3.2278,2.303,0;1.1137,3.728,0;1.8244,4.4315,0;1.1173,4.4351,0;-4.6864,-1.4486,0;-4.8377,-.4601,0;-1.874,.7685,0;

Duplicates CHEMBL5192715_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192715_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192715_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192715_t1.sdf

Formula	C₂₁H₂₄N₂O₅S
MW	416.49
InChIKey	YUOFPJKVYRMPEE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.2813
PSA	113.73
MR	116.744
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.35645
PM7_Total_Energy_ev	-4927.65276
PM7_Electronic_Energy_ev	-39478.15738
PM7_Dipole_Debye	5.42458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-1.606
PM7_COSMO_Area_square_ang	438.12
PM7_COSMO_Volue_cubic_ang	491.7
PM7_Electron_Affinity_ev	1.606
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-5.356
PM7_Electronigativity_ev	5.356
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	3.8248981333333334
OPENEYE_Name	~{tert}-butyl 3-[(5~{Z})-4-ethoxycarbonyl-3-hydroxy-5-phenylimino-2-thienylidene]azetidine-1-carboxylate
SMILES	c1ccc(cc1)N=C2C(=C(C(=C3CN(C3)C(=O)OC(C)(C)C)S2)O)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(O)C(=C2CN(C2)C(=O)OC(C)(C)C)S/C/1=Nc1ccccc1
InChI	1/C21H24N2O5S/c1-5-27-19(25)15-16(24)17(29-18(15)22-14-9-7-6-8-10-14)13-11-23(12-13)20(26)28-21(2,3)4/h6-10,24H,5,11-12H2,1-4H3
InChI_3D	1S/C21H24N2O5S/c1-5-27-19(25)15-16(24)17(29-18(15)22-14-9-7-6-8-10-14)13-11-23(12-13)20(26)28-21(2,3)4/h6-10,24H,5,11-12H2,1-4H3/b22-18-
AuxInfo	1/0/N:16,17,18,19,20,1,2,3,4,5,14,15,9,6,7,11,8,10,12,13,21,23,22,24,25,26,27,28,29/E:(2,3,4)(7,8)(9,10)(11,12)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;s7;d7s8;s7;;s9;s9;;;;;s16;s17s18s19;s13s14s15;s6w10;s11;d12;d13;s12s20;s13s21;s8s10;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:.7077,-5.0392,0;.8738,-4.053,0;-.2274,-5.3938,0;.097,-3.415,0;-1.0042,-4.7558,0;-.8459,-3.7632,0;-2.1598,-1.4321,0;-.7107,-.7035,0;;-1.4554,-2.1419,0;-1.6993,-.5428,0;-3.1482,-1.5834,0;1.7157,1.6983,0;.0051,.9999,0;.9999,-.0051,0;-5.7505,-1.1057,0;2.8832,4.0725,0;2.876,2.6583,0;1.469,4.0797,0;-4.762,-.9543,0;2.1725,3.369,0;1.005,.9948,0;-1.6187,-3.1285,0;-2.1486,.3506,0;-3.5115,-2.5151,0;2.6803,1.4345,0;-3.7735,-.803,0;1.4618,2.6655,0;-.5596,-1.6967,0;1.094,-5.3565,0;1.3421,-3.8777,0;-.3083,-5.8872,0;.1801,-2.922,0;-1.4717,-4.9331,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-5.8262,-.6114,0;-5.6748,-1.5999,0;-6.2447,-1.1813,0;3.235,3.7172,0;2.5315,4.4279,0;3.2386,4.4243,0;2.5207,2.3066,0;3.2314,3.0101,0;3.2278,2.303,0;1.1137,3.728,0;1.8244,4.4315,0;1.1173,4.4351,0;-4.6864,-1.4486,0;-4.8377,-.4601,0;-1.874,.7685,0;
Duplicates	CHEMBL5192715_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192715_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192715_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192715_t1.sdf