CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190587 (2532823)

Formula C₂₇H₃₀F₂N₄O₄S

MW 544.62

InChIKey DPKSNUQWBQASKU-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.74

logP 4.8136

PSA 128.87

MR 144.674

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.44797

PM7_Total_Energy_ev -6755.96914

PM7_Electronic_Energy_ev -62893.65086

PM7_Dipole_Debye 3.32989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -1.266

PM7_COSMO_Area_square_ang 514.85

PM7_COSMO_Volue_cubic_ang 636.6

PM7_Electron_Affinity_ev 1.266

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -5.052

PM7_Electronigativity_ev 5.052

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 3.3706687797147383

OPENEYE_Name (4~{S},5~{R})-3-[(2~{S})-2-[[5-(3,5-difluorophenyl)-1,2-benzothiazole-3-carbonyl]amino]-3-methyl-butanoyl]-~{N},2,2,5-tetramethyl-oxazolidine-4-carboxamide

SMILES c1cc2c(cc1c3cc(cc(c3)F)F)c(ns2)C(=O)NC(C(=O)N4C(C(OC4(C)C)C)C(=O)NC)C(C)C

Canonical_SMILES CNC(=O)[C@@H]1[C@@H](C)OC(N1C(=O)[C@H](C(C)C)NC(=O)c1nsc2c1cc(cc2)c1cc(F)cc(c1)F)(C)C

InChI 1/C27H30F2N4O4S/c1-13(2)21(26(36)33-23(25(35)30-6)14(3)37-27(33,4)5)31-24(34)22-19-11-15(7-8-20(19)38-32-22)16-9-17(28)12-18(29)10-16/h7-14,21,23H,1-6H3,(H,30,35)(H,31,34)/f/h30-31H

InChI_3D 1S/C27H30F2N4O4S/c1-13(2)21(26(36)33-23(25(35)30-6)14(3)37-27(33,4)5)31-24(34)22-19-11-15(7-8-20(19)38-32-22)16-9-17(28)12-18(29)10-16/h7-14,21,23H,1-6H3,(H,30,35)(H,31,34)/t14-,21+,23+/m1/s1

AuxInfo 1/1/N:23,24,20,21,22,25,1,2,4,5,3,6,27,18,8,9,10,11,7,12,26,13,17,14,15,16,19,36,37,31,30,28,29,32,33,34,35,38/E:(1,2)(4,5)(9,10)(17,18)(28,29)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;d4s5s8;s4d6;d5s6;s2d7;s7;s13;;;s15;s17;;s18;s19;s19;;;;s16;s23s24s26;d13;s16s17s19;s14s26;s15s25;d14;d15;d16;s18s19;s10;s11;s12s28;s1;s2;s3;s4;s5;s6;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s30;s31;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;-1.7328,-.0037,0;-.8654,-1.5064,0;-2.6004,-1.5063,0;1.736,-.0013,0;;-.8653,-.5012,0;-2.6003,-.5011,0;-1.7329,-2.0141,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;4.3147,-4.4436,0;3.3388,-2.7317,0;3.6458,-5.1869,0;3.1444,-6.0521,0;2.0594,-4.8497,0;2.6078,-7.7178,0;1.0812,-5.0577,0;1.5195,-3.1851,0;4.932,-1.1627,0;6.192,-1.8048,0;5.6021,-5.6023,0;4.2899,-2.4227,0;5.241,-2.1137,0;3.2858,.5022,0;2.9749,-4.4434,0;3.9809,-1.4716,0;5.2929,-4.6513,0;2.3336,-2.0068,0;4.0055,-3.4926,0;2.5957,-2.0625,0;2.1651,-5.8486,0;-3.4656,.0002,0;-1.7329,-3.0141,0;2.6938,1.3168,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;-1.7328,.4963,0;-.4316,-1.7552,0;-3.0341,-1.755,0;4.0501,-5.481,0;3.6013,-6.2553,0;3.0837,-7.8711,0;2.1319,-7.5645,0;2.4544,-8.1937,0;1.1852,-5.5468,0;.9772,-4.5687,0;.5922,-5.1617,0;1.0439,-3.3393,0;1.9951,-3.0308,0;1.3652,-2.7095,0;4.4564,-1.3171,0;5.4075,-1.0082,0;4.7775,-.6871,0;6.0375,-1.3292,0;6.3465,-2.2803,0;6.6676,-1.6503,0;6.0776,-5.4477,0;5.1266,-5.7569,0;5.7568,-6.0778,0;4.4444,-2.8982,0;5.3954,-2.5893,0;4.3155,-1.1001,0;5.6274,-4.2796,0;

Duplicates CHEMBL5190587

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190587.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190587.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190587.sdf

Formula	C₂₇H₃₀F₂N₄O₄S
MW	544.62
InChIKey	DPKSNUQWBQASKU-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.74
logP	4.8136
PSA	128.87
MR	144.674
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.44797
PM7_Total_Energy_ev	-6755.96914
PM7_Electronic_Energy_ev	-62893.65086
PM7_Dipole_Debye	3.32989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-1.266
PM7_COSMO_Area_square_ang	514.85
PM7_COSMO_Volue_cubic_ang	636.6
PM7_Electron_Affinity_ev	1.266
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-5.052
PM7_Electronigativity_ev	5.052
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	3.3706687797147383
OPENEYE_Name	(4~{S},5~{R})-3-[(2~{S})-2-[[5-(3,5-difluorophenyl)-1,2-benzothiazole-3-carbonyl]amino]-3-methyl-butanoyl]-~{N},2,2,5-tetramethyl-oxazolidine-4-carboxamide
SMILES	c1cc2c(cc1c3cc(cc(c3)F)F)c(ns2)C(=O)NC(C(=O)N4C(C(OC4(C)C)C)C(=O)NC)C(C)C
Canonical_SMILES	CNC(=O)[C@@H]1[C@@H](C)OC(N1C(=O)[C@H](C(C)C)NC(=O)c1nsc2c1cc(cc2)c1cc(F)cc(c1)F)(C)C
InChI	1/C27H30F2N4O4S/c1-13(2)21(26(36)33-23(25(35)30-6)14(3)37-27(33,4)5)31-24(34)22-19-11-15(7-8-20(19)38-32-22)16-9-17(28)12-18(29)10-16/h7-14,21,23H,1-6H3,(H,30,35)(H,31,34)/f/h30-31H
InChI_3D	1S/C27H30F2N4O4S/c1-13(2)21(26(36)33-23(25(35)30-6)14(3)37-27(33,4)5)31-24(34)22-19-11-15(7-8-20(19)38-32-22)16-9-17(28)12-18(29)10-16/h7-14,21,23H,1-6H3,(H,30,35)(H,31,34)/t14-,21+,23+/m1/s1
AuxInfo	1/1/N:23,24,20,21,22,25,1,2,4,5,3,6,27,18,8,9,10,11,7,12,26,13,17,14,15,16,19,36,37,31,30,28,29,32,33,34,35,38/E:(1,2)(4,5)(9,10)(17,18)(28,29)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;d4s5s8;s4d6;d5s6;s2d7;s7;s13;;;s15;s17;;s18;s19;s19;;;;s16;s23s24s26;d13;s16s17s19;s14s26;s15s25;d14;d15;d16;s18s19;s10;s11;s12s28;s1;s2;s3;s4;s5;s6;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s30;s31;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;-1.7328,-.0037,0;-.8654,-1.5064,0;-2.6004,-1.5063,0;1.736,-.0013,0;;-.8653,-.5012,0;-2.6003,-.5011,0;-1.7329,-2.0141,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;4.3147,-4.4436,0;3.3388,-2.7317,0;3.6458,-5.1869,0;3.1444,-6.0521,0;2.0594,-4.8497,0;2.6078,-7.7178,0;1.0812,-5.0577,0;1.5195,-3.1851,0;4.932,-1.1627,0;6.192,-1.8048,0;5.6021,-5.6023,0;4.2899,-2.4227,0;5.241,-2.1137,0;3.2858,.5022,0;2.9749,-4.4434,0;3.9809,-1.4716,0;5.2929,-4.6513,0;2.3336,-2.0068,0;4.0055,-3.4926,0;2.5957,-2.0625,0;2.1651,-5.8486,0;-3.4656,.0002,0;-1.7329,-3.0141,0;2.6938,1.3168,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;-1.7328,.4963,0;-.4316,-1.7552,0;-3.0341,-1.755,0;4.0501,-5.481,0;3.6013,-6.2553,0;3.0837,-7.8711,0;2.1319,-7.5645,0;2.4544,-8.1937,0;1.1852,-5.5468,0;.9772,-4.5687,0;.5922,-5.1617,0;1.0439,-3.3393,0;1.9951,-3.0308,0;1.3652,-2.7095,0;4.4564,-1.3171,0;5.4075,-1.0082,0;4.7775,-.6871,0;6.0375,-1.3292,0;6.3465,-2.2803,0;6.6676,-1.6503,0;6.0776,-5.4477,0;5.1266,-5.7569,0;5.7568,-6.0778,0;4.4444,-2.8982,0;5.3954,-2.5893,0;4.3155,-1.1001,0;5.6274,-4.2796,0;
Duplicates	CHEMBL5190587
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190587.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190587.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190587.sdf