CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194898 (2537550)

Formula C₂₅H₂₅NO₅S

MW 451.54

InChIKey VAAWGAYOECUKNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 3.8089

PSA 98.21

MR 126.087

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.1978

PM7_Total_Energy_ev -5245.60764

PM7_Electronic_Energy_ev -45880.41134

PM7_Dipole_Debye 2.26111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -1.243

PM7_COSMO_Area_square_ang 445.29

PM7_COSMO_Volue_cubic_ang 536.69

PM7_Electron_Affinity_ev 1.243

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 7.896

PM7_Global_Hardness_ev 3.948

PM7_Global_Softness_ev 0.25329280648429586

PM7_Chemical_Potential_ev -5.191

PM7_Electronigativity_ev 5.191

PM7_Back_Donation_Energy_ev -0.987

PM7_Electrophilicity_ev 3.4126748986828774

OPENEYE_Name benzhydryl (2~{S},5~{R},6~{Z})-6-(2-ethoxy-2-oxo-ethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

SMILES c1ccc(cc1)C(c2ccccc2)OC(=O)C3C(SC4N3C(=O)C4=CC(=O)OCC)(C)C

Canonical_SMILES CCOC(=O)/C=C1/C(=O)N2[C@@H]1SC([C@@H]2C(=O)OC(c1ccccc1)c1ccccc1)(C)C

InChI 1/C25H25NO5S/c1-4-30-19(27)15-18-22(28)26-21(25(2,3)32-23(18)26)24(29)31-20(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15,20-21,23H,4H2,1-3H3

InChI_3D 1S/C25H25NO5S/c1-4-30-19(27)15-18-22(28)26-21(25(2,3)32-23(18)26)24(29)31-20(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15,20-21,23H,4H2,1-3H3/b18-15-/t21-,23+/m0/s1

AuxInfo 1/0/N:23,21,22,24,1,2,3,4,5,6,7,8,9,10,15,11,12,13,16,25,19,14,18,17,20,26,28,27,29,30,31,32/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(16,17)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;w13;s15;;s13;s17;s19;s20;s20;;s23;s11s12;s14s18s19;d14;d16;d17;s16s24;s17s25;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:.1949,-7.3804,0;5.16,-5.4755,0;-.3952,-6.573,0;1.1897,-7.2789,0;4.3525,-6.0655,0;5.0585,-4.4806,0;.0139,-5.6547,0;1.5987,-6.3607,0;3.4343,-5.6565,0;4.1403,-4.0716,0;1.0129,-5.5439,0;3.3235,-4.6574,0;;0,-1.0001,0;-.7071,.7071,0;-.4483,1.673,0;1.5442,-2.2228,0;1.0001,0,0;1.9511,-1.3093,0;2.5392,-.5002,0;3.2824,.1689,0;3.8395,-1.6714,0;-.6378,4.312,0;-.8966,3.3461,0;1.7249,-3.9454,0;1,-1.0001,0;-.7071,-1.7072,0;.5176,1.9319,0;.5497,-2.3271,0;-1.1554,2.3801,0;2.1318,-3.0319,0;1.9514,.3089,0;-.0086,-7.8371,0;5.6167,-5.6789,0;-.8924,-6.6259,0;1.483,-7.6839,0;4.4054,-6.5627,0;5.4635,-4.1874,0;-.2812,-5.251,0;2.0962,-6.31,0;3.0306,-5.9515,0;4.0896,-3.5742,0;-1.1901,.5777,0;.9219,.4939,0;2.3841,-1.5594,0;2.9479,.5405,0;3.6169,-.2027,0;3.654,.5034,0;4.1741,-1.2999,0;3.5049,-2.0429,0;4.211,-2.006,0;-.1548,4.1826,0;-1.1207,4.4414,0;-.5083,4.795,0;-1.3795,3.4755,0;-.4136,3.2167,0;1.2682,-3.7419,0;

Duplicates CHEMBL5194898

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194898.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194898.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194898.sdf

Formula	C₂₅H₂₅NO₅S
MW	451.54
InChIKey	VAAWGAYOECUKNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	3.8089
PSA	98.21
MR	126.087
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.1978
PM7_Total_Energy_ev	-5245.60764
PM7_Electronic_Energy_ev	-45880.41134
PM7_Dipole_Debye	2.26111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-1.243
PM7_COSMO_Area_square_ang	445.29
PM7_COSMO_Volue_cubic_ang	536.69
PM7_Electron_Affinity_ev	1.243
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	7.896
PM7_Global_Hardness_ev	3.948
PM7_Global_Softness_ev	0.25329280648429586
PM7_Chemical_Potential_ev	-5.191
PM7_Electronigativity_ev	5.191
PM7_Back_Donation_Energy_ev	-0.987
PM7_Electrophilicity_ev	3.4126748986828774
OPENEYE_Name	benzhydryl (2~{S},5~{R},6~{Z})-6-(2-ethoxy-2-oxo-ethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	c1ccc(cc1)C(c2ccccc2)OC(=O)C3C(SC4N3C(=O)C4=CC(=O)OCC)(C)C
Canonical_SMILES	CCOC(=O)/C=C1/C(=O)N2[C@@H]1SC([C@@H]2C(=O)OC(c1ccccc1)c1ccccc1)(C)C
InChI	1/C25H25NO5S/c1-4-30-19(27)15-18-22(28)26-21(25(2,3)32-23(18)26)24(29)31-20(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15,20-21,23H,4H2,1-3H3
InChI_3D	1S/C25H25NO5S/c1-4-30-19(27)15-18-22(28)26-21(25(2,3)32-23(18)26)24(29)31-20(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15,20-21,23H,4H2,1-3H3/b18-15-/t21-,23+/m0/s1
AuxInfo	1/0/N:23,21,22,24,1,2,3,4,5,6,7,8,9,10,15,11,12,13,16,25,19,14,18,17,20,26,28,27,29,30,31,32/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(16,17)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;w13;s15;;s13;s17;s19;s20;s20;;s23;s11s12;s14s18s19;d14;d16;d17;s16s24;s17s25;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:.1949,-7.3804,0;5.16,-5.4755,0;-.3952,-6.573,0;1.1897,-7.2789,0;4.3525,-6.0655,0;5.0585,-4.4806,0;.0139,-5.6547,0;1.5987,-6.3607,0;3.4343,-5.6565,0;4.1403,-4.0716,0;1.0129,-5.5439,0;3.3235,-4.6574,0;;0,-1.0001,0;-.7071,.7071,0;-.4483,1.673,0;1.5442,-2.2228,0;1.0001,0,0;1.9511,-1.3093,0;2.5392,-.5002,0;3.2824,.1689,0;3.8395,-1.6714,0;-.6378,4.312,0;-.8966,3.3461,0;1.7249,-3.9454,0;1,-1.0001,0;-.7071,-1.7072,0;.5176,1.9319,0;.5497,-2.3271,0;-1.1554,2.3801,0;2.1318,-3.0319,0;1.9514,.3089,0;-.0086,-7.8371,0;5.6167,-5.6789,0;-.8924,-6.6259,0;1.483,-7.6839,0;4.4054,-6.5627,0;5.4635,-4.1874,0;-.2812,-5.251,0;2.0962,-6.31,0;3.0306,-5.9515,0;4.0896,-3.5742,0;-1.1901,.5777,0;.9219,.4939,0;2.3841,-1.5594,0;2.9479,.5405,0;3.6169,-.2027,0;3.654,.5034,0;4.1741,-1.2999,0;3.5049,-2.0429,0;4.211,-2.006,0;-.1548,4.1826,0;-1.1207,4.4414,0;-.5083,4.795,0;-1.3795,3.4755,0;-.4136,3.2167,0;1.2682,-3.7419,0;
Duplicates	CHEMBL5194898
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194898.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194898.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194898.sdf