CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191373_s0 (105202)

Formula C₂₃H₁₉Cl₂F₄N₃O₄

MW 548.33

InChIKey WLSQDEYDCAGPIR-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.81

logP 4.6796

PSA 80.23

MR 129.522

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.85757

PM7_Total_Energy_ev -7215.5076

PM7_Electronic_Energy_ev -56631.21061

PM7_Dipole_Debye 4.16161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.428

PM7_LUMO_Energy_ev -1.345

PM7_COSMO_Area_square_ang 488.37

PM7_COSMO_Volue_cubic_ang 564.76

PM7_Electron_Affinity_ev 1.345

PM7_Ionization_Energy_ev 9.428

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -5.3865

PM7_Electronigativity_ev 5.3865

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 3.589556136335519

OPENEYE_Name 4-[(5~{R})-5-(3,5-dichloro-4-fluoro-phenyl)-5-(trifluoromethyl)-4~{H}-isoxazol-3-yl]-~{N}-[(4~{S})-2-ethyl-3-oxo-isoxazolidin-4-yl]-2-methyl-benzamide

SMILES c1cc(c(cc1C2=NOC(C2)(c3cc(c(c(c3)Cl)F)Cl)C(F)(F)F)C)C(=O)NC4C(=O)N(OC4)CC

Canonical_SMILES CCN1OC[C@@H](C1=O)NC(=O)c1ccc(cc1C)C1=NO[C@](C1)(c1cc(Cl)c(c(c1)Cl)F)C(F)(F)F

InChI 1/C23H19Cl2F4N3O4/c1-3-32-21(34)18(10-35-32)30-20(33)14-5-4-12(6-11(14)2)17-9-22(36-31-17,23(27,28)29)13-7-15(24)19(26)16(25)8-13/h4-8,18H,3,9-10H2,1-2H3,(H,30,33)/f/h30H

InChI_3D 1S/C23H19Cl2F4N3O4/c1-3-32-21(34)18(10-35-32)30-20(33)14-5-4-12(6-11(14)2)17-9-22(36-31-17,23(27,28)29)13-7-15(24)19(26)16(25)8-13/h4-8,18H,3,9-10H2,1-2H3,(H,30,33)/t18-,22+/m0/s1

AuxInfo 1/1/N:21,20,22,1,2,3,4,5,16,17,9,6,8,7,11,12,13,18,10,15,14,19,23,35,36,31,32,33,34,26,24,25,28,27,29,30/E:(7,8)(15,16)(24,25)(27,28,29)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFClClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;d4s5;s3d7;;s4d10;d5s10;s6;;s7;s13;;s14s17;s8s16;s9;;s21;s19;d13;s14s22;s15s18;d14;d15;s17s25;s19s24;s10;s23;s23;s23;s11;s12;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s26;/rC:2.5831,-.7078,0;3.1735,-1.515,0;1.1797,-1.7281,0;-2.7152,.8281,0;-2.0128,-.7585,0;1.5883,-.8097,0;2.7649,-2.4334,0;-1.9056,.241,0;1.7659,-2.5446,0;-3.7379,-.5736,0;-3.6308,.4259,0;-2.9294,-1.1709,0;1.0015,0,0;5.7944,-5.4582,0;3.3552,-3.2406,0;;6.1241,-3.8745,0;5.3825,-4.5453,0;-.3065,.9518,0;1.3594,-3.4583,0;8.1337,-6.8326,0;7.462,-6.0918,0;-1.1837,2.4661,0;1.3133,.9518,0;6.7902,-5.351,0;4.3494,-3.1329,0;5.2977,-6.3261,0;2.9514,-4.1554,0;6.9946,-4.3674,0;.5008,1.5426,0;-4.6534,-.9758,0;-2.049,1.9649,0;-.3183,2.9673,0;-1.6849,3.3314,0;-4.4377,1.0165,0;-3.036,-2.1652,0;2.7864,-.251,0;3.6707,-1.4619,0;.6823,-1.779,0;-2.6619,1.3252,0;-1.608,-1.052,0;.0518,-.4973,0;-.4893,-.1031,0;5.7511,-3.5416,0;6.4154,-3.4682,0;4.9506,-4.7971,0;1.8162,-3.6615,0;.9025,-3.255,0;1.1561,-3.9151,0;8.5041,-6.4967,0;7.7634,-7.1684,0;8.4696,-7.2029,0;7.8324,-5.7559,0;7.0916,-6.4277,0;4.5513,-2.6754,0;

Duplicates ChEBI191373_s0;ChEBI191374;ChEBI191375;ChEBI191376;ChEBI191377;ChEBI191378_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191373_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191373_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191373_s0.sdf

Formula	C₂₃H₁₉Cl₂F₄N₃O₄
MW	548.33
InChIKey	WLSQDEYDCAGPIR-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.81
logP	4.6796
PSA	80.23
MR	129.522
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.85757
PM7_Total_Energy_ev	-7215.5076
PM7_Electronic_Energy_ev	-56631.21061
PM7_Dipole_Debye	4.16161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.428
PM7_LUMO_Energy_ev	-1.345
PM7_COSMO_Area_square_ang	488.37
PM7_COSMO_Volue_cubic_ang	564.76
PM7_Electron_Affinity_ev	1.345
PM7_Ionization_Energy_ev	9.428
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-5.3865
PM7_Electronigativity_ev	5.3865
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	3.589556136335519
OPENEYE_Name	4-[(5~{R})-5-(3,5-dichloro-4-fluoro-phenyl)-5-(trifluoromethyl)-4~{H}-isoxazol-3-yl]-~{N}-[(4~{S})-2-ethyl-3-oxo-isoxazolidin-4-yl]-2-methyl-benzamide
SMILES	c1cc(c(cc1C2=NOC(C2)(c3cc(c(c(c3)Cl)F)Cl)C(F)(F)F)C)C(=O)NC4C(=O)N(OC4)CC
Canonical_SMILES	CCN1OC[C@@H](C1=O)NC(=O)c1ccc(cc1C)C1=NO[C@](C1)(c1cc(Cl)c(c(c1)Cl)F)C(F)(F)F
InChI	1/C23H19Cl2F4N3O4/c1-3-32-21(34)18(10-35-32)30-20(33)14-5-4-12(6-11(14)2)17-9-22(36-31-17,23(27,28)29)13-7-15(24)19(26)16(25)8-13/h4-8,18H,3,9-10H2,1-2H3,(H,30,33)/f/h30H
InChI_3D	1S/C23H19Cl2F4N3O4/c1-3-32-21(34)18(10-35-32)30-20(33)14-5-4-12(6-11(14)2)17-9-22(36-31-17,23(27,28)29)13-7-15(24)19(26)16(25)8-13/h4-8,18H,3,9-10H2,1-2H3,(H,30,33)/t18-,22+/m0/s1
AuxInfo	1/1/N:21,20,22,1,2,3,4,5,16,17,9,6,8,7,11,12,13,18,10,15,14,19,23,35,36,31,32,33,34,26,24,25,28,27,29,30/E:(7,8)(15,16)(24,25)(27,28,29)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFClClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;d4s5;s3d7;;s4d10;d5s10;s6;;s7;s13;;s14s17;s8s16;s9;;s21;s19;d13;s14s22;s15s18;d14;d15;s17s25;s19s24;s10;s23;s23;s23;s11;s12;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s26;/rC:2.5831,-.7078,0;3.1735,-1.515,0;1.1797,-1.7281,0;-2.7152,.8281,0;-2.0128,-.7585,0;1.5883,-.8097,0;2.7649,-2.4334,0;-1.9056,.241,0;1.7659,-2.5446,0;-3.7379,-.5736,0;-3.6308,.4259,0;-2.9294,-1.1709,0;1.0015,0,0;5.7944,-5.4582,0;3.3552,-3.2406,0;;6.1241,-3.8745,0;5.3825,-4.5453,0;-.3065,.9518,0;1.3594,-3.4583,0;8.1337,-6.8326,0;7.462,-6.0918,0;-1.1837,2.4661,0;1.3133,.9518,0;6.7902,-5.351,0;4.3494,-3.1329,0;5.2977,-6.3261,0;2.9514,-4.1554,0;6.9946,-4.3674,0;.5008,1.5426,0;-4.6534,-.9758,0;-2.049,1.9649,0;-.3183,2.9673,0;-1.6849,3.3314,0;-4.4377,1.0165,0;-3.036,-2.1652,0;2.7864,-.251,0;3.6707,-1.4619,0;.6823,-1.779,0;-2.6619,1.3252,0;-1.608,-1.052,0;.0518,-.4973,0;-.4893,-.1031,0;5.7511,-3.5416,0;6.4154,-3.4682,0;4.9506,-4.7971,0;1.8162,-3.6615,0;.9025,-3.255,0;1.1561,-3.9151,0;8.5041,-6.4967,0;7.7634,-7.1684,0;8.4696,-7.2029,0;7.8324,-5.7559,0;7.0916,-6.4277,0;4.5513,-2.6754,0;
Duplicates	ChEBI191373_s0;ChEBI191374;ChEBI191375;ChEBI191376;ChEBI191377;ChEBI191378_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191373_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191373_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191373_s0.sdf