CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189588 (2531681)

Formula C₃₀H₂₄F₃NO₄S

MW 551.58

InChIKey AUMVPMAFDJPQAR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.55

logP 6.1475

PSA 88.98

MR 145.099

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.55764

PM7_Total_Energy_ev -6947.93453

PM7_Electronic_Energy_ev -59400.89257

PM7_Dipole_Debye 4.14461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -1.734

PM7_COSMO_Area_square_ang 516.26

PM7_COSMO_Volue_cubic_ang 628.8

PM7_Electron_Affinity_ev 1.734

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -5.5135

PM7_Electronigativity_ev 5.5135

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 4.021521662918375

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

SMILES c1ccc(cc1)C(c2ccccc2)OC(=O)C3C(SC4N3C(=O)C4=CC(=O)c5ccc(cc5)C(F)(F)F)(C)C

Canonical_SMILES O=C(c1ccc(cc1)C(F)(F)F)/C=C1/C(=O)N2[C@@H]1SC([C@@H]2C(=O)OC(c1ccccc1)c1ccccc1)(C)C

InChI 1/C30H24F3NO4S/c1-29(2)25(28(37)38-24(19-9-5-3-6-10-19)20-11-7-4-8-12-20)34-26(36)22(27(34)39-29)17-23(35)18-13-15-21(16-14-18)30(31,32)33/h3-17,24-25,27H,1-2H3

InChI_3D 1S/C30H24F3NO4S/c1-29(2)25(28(37)38-24(19-9-5-3-6-10-19)20-11-7-4-8-12-20)34-26(36)22(27(34)39-29)17-23(35)18-13-15-21(16-14-18)30(31,32)33/h3-17,24-25,27H,1-2H3/b22-17-/t25-,27+/m0/s1

AuxInfo 1/0/N:27,28,1,2,3,4,5,6,9,10,11,12,7,8,13,14,21,15,16,17,18,19,22,29,25,20,24,23,26,30,36,37,38,31,33,32,34,35,39/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)(31,32,33)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;s19;w19;s15s21;;s19;s23;s25;s26;s26;s16s17;s18;s20s24s25;d20;d22;d23;s23s29;s30;s30;s30;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s24;s25;s27;s27;s27;s28;s28;s28;s29;/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;-.8938,3.3453,0;-2.1206,2.1185,0;.0139,-5.6547,0;1.5987,-6.3607,0;3.4343,-5.6565,0;4.1403,-4.0716,0;-1.6045,4.0561,0;-2.8314,2.8293,0;-1.1554,2.3801,0;1.0129,-5.5439,0;3.3235,-4.6574,0;-2.577,3.8017,0;;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;1.7249,-3.9454,0;-3.2841,4.5088,0;1,-1.0001,0;-.7071,-1.7072,0;.5176,1.9319,0;.5497,-2.3271,0;2.1318,-3.0319,0;-2.577,5.2159,0;-3.9912,3.8017,0;-3.9912,5.2159,0;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;-.4106,3.474,0;-2.2493,1.6354,0;-.2812,-5.251,0;2.0962,-6.31,0;3.0306,-5.9515,0;4.0896,-3.5742,0;-1.4737,4.5387,0;-3.314,2.6985,0;-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;1.2682,-3.7419,0;

Duplicates CHEMBL5189588

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189588.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189588.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189588.sdf

Formula	C₃₀H₂₄F₃NO₄S
MW	551.58
InChIKey	AUMVPMAFDJPQAR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.55
logP	6.1475
PSA	88.98
MR	145.099
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.55764
PM7_Total_Energy_ev	-6947.93453
PM7_Electronic_Energy_ev	-59400.89257
PM7_Dipole_Debye	4.14461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-1.734
PM7_COSMO_Area_square_ang	516.26
PM7_COSMO_Volue_cubic_ang	628.8
PM7_Electron_Affinity_ev	1.734
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-5.5135
PM7_Electronigativity_ev	5.5135
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	4.021521662918375
OPENEYE_Name	benzhydryl (2~{S},5~{R},6~{Z})-3,3-dimethyl-7-oxo-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	c1ccc(cc1)C(c2ccccc2)OC(=O)C3C(SC4N3C(=O)C4=CC(=O)c5ccc(cc5)C(F)(F)F)(C)C
Canonical_SMILES	O=C(c1ccc(cc1)C(F)(F)F)/C=C1/C(=O)N2[C@@H]1SC([C@@H]2C(=O)OC(c1ccccc1)c1ccccc1)(C)C
InChI	1/C30H24F3NO4S/c1-29(2)25(28(37)38-24(19-9-5-3-6-10-19)20-11-7-4-8-12-20)34-26(36)22(27(34)39-29)17-23(35)18-13-15-21(16-14-18)30(31,32)33/h3-17,24-25,27H,1-2H3
InChI_3D	1S/C30H24F3NO4S/c1-29(2)25(28(37)38-24(19-9-5-3-6-10-19)20-11-7-4-8-12-20)34-26(36)22(27(34)39-29)17-23(35)18-13-15-21(16-14-18)30(31,32)33/h3-17,24-25,27H,1-2H3/b22-17-/t25-,27+/m0/s1
AuxInfo	1/0/N:27,28,1,2,3,4,5,6,9,10,11,12,7,8,13,14,21,15,16,17,18,19,22,29,25,20,24,23,26,30,36,37,38,31,33,32,34,35,39/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)(31,32,33)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;s19;w19;s15s21;;s19;s23;s25;s26;s26;s16s17;s18;s20s24s25;d20;d22;d23;s23s29;s30;s30;s30;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s24;s25;s27;s27;s27;s28;s28;s28;s29;/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;-.8938,3.3453,0;-2.1206,2.1185,0;.0139,-5.6547,0;1.5987,-6.3607,0;3.4343,-5.6565,0;4.1403,-4.0716,0;-1.6045,4.0561,0;-2.8314,2.8293,0;-1.1554,2.3801,0;1.0129,-5.5439,0;3.3235,-4.6574,0;-2.577,3.8017,0;;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;1.7249,-3.9454,0;-3.2841,4.5088,0;1,-1.0001,0;-.7071,-1.7072,0;.5176,1.9319,0;.5497,-2.3271,0;2.1318,-3.0319,0;-2.577,5.2159,0;-3.9912,3.8017,0;-3.9912,5.2159,0;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;-.4106,3.474,0;-2.2493,1.6354,0;-.2812,-5.251,0;2.0962,-6.31,0;3.0306,-5.9515,0;4.0896,-3.5742,0;-1.4737,4.5387,0;-3.314,2.6985,0;-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;1.2682,-3.7419,0;
Duplicates	CHEMBL5189588
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189588.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189588.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189588.sdf