CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106559 (6932)

Formula C₂₅H₂₅F₃N₄O₄

MW 502.5

InChIKey UYABEYKIBKUYRI-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.24

logP 3.386

PSA 82.19

MR 136.127

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.78142

PM7_Total_Energy_ev -6730.37804

PM7_Electronic_Energy_ev -52237.14415

PM7_Dipole_Debye 5.78496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.124

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 499.62

PM7_COSMO_Volue_cubic_ang 559.92

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 8.124

PM7_Energy_Gap_ev 6.972

PM7_Global_Hardness_ev 3.486

PM7_Global_Softness_ev 0.2868617326448652

PM7_Chemical_Potential_ev -4.638

PM7_Electronigativity_ev 4.638

PM7_Back_Donation_Energy_ev -0.8715

PM7_Electrophilicity_ev 3.0853476764199654

OPENEYE_Name ~{N}-[[(5~{S})-3-[4-[4-[(~{E})-3-(3,4-difluorophenyl)prop-2-enoyl]piperazin-1-yl]-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide

SMILES c1cc(c(cc1C=CC(=O)N2CCN(CC2)c3ccc(cc3F)N4C(=O)OC(C4)CNC(=O)C)F)F

Canonical_SMILES CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCN(CC1)C(=O)/C=C/c1ccc(c(c1)F)F

InChI 1/C25H25F3N4O4/c1-16(33)29-14-19-15-32(25(35)36-19)18-4-6-23(22(28)13-18)30-8-10-31(11-9-30)24(34)7-3-17-2-5-20(26)21(27)12-17/h2-7,12-13,19H,8-11,14-15H2,1H3,(H,29,33)/f/h29H

InChI_3D 1S/C25H25F3N4O4/c1-16(33)29-14-19-15-32(25(35)36-19)18-4-6-23(22(28)13-18)30-8-10-31(11-9-30)24(34)7-3-17-2-5-20(26)21(27)12-17/h2-7,12-13,19H,8-11,14-15H2,1H3,(H,29,33)/b7-3+/t19-/m0/s1

AuxInfo 1/1/N:24,1,14,2,4,3,15,18,19,20,21,5,6,25,22,17,7,8,23,10,11,12,9,16,13,34,35,36,29,27,28,26,32,31,30,33/E:(8,9)(10,11)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s2d6;s3;s4;s5d10;s6d9;;s7;w14;s15;;;;s18;s19;;s22;s17;s23;s8s13s22;s9s18s19;s16s20s21;s17s25;d13;d16;d17;s13s23;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s29;/rC:2.6009,5.5126,0;-.0047,-2.9977,0;-.0046,-1.9976,0;3.4648,6.0164,0;3.4707,4.0113,0;1.7305,-3.0027,0;2.5995,4.5126,0;.8585,-3.5027,0;.8674,-1.4976,0;4.336,5.5151,0;4.3434,4.51,0;1.7394,-1.9976,0;1.6625,-5.0941,0;1.7334,4.0126,0;1.7334,3.0126,0;.8674,2.5126,0;-.1977,-9.3578,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0407,-5.0868,0;.3469,-6.0388,0;-.1001,-10.353,0;.5178,-7.7804,0;.8541,-4.5027,0;.8674,-.4976,0;.8674,1.5126,0;.6154,-8.7757,0;2.6148,-4.7891,0;.0014,3.0126,0;-1.1084,-8.9448,0;1.3471,-6.0478,0;5.1998,6.0189,0;5.2102,4.0112,0;2.6069,-1.5002,0;2.1675,5.762,0;-.4384,-3.2464,0;-.4372,-1.747,0;3.4633,6.5164,0;3.47,3.5113,0;2.162,-3.2553,0;1.3004,4.2626,0;2.1664,2.7626,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.2073,-4.6527,0;-.4169,-5.2885,0;-.1427,-6.1404,0;-.5977,-10.4019,0;.3975,-10.3042,0;-.0513,-10.8507,0;.0201,-7.8293,0;1.0154,-7.7316,0;1.0707,-8.9822,0;

Duplicates CHEMBL106559

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106559.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106559.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106559.sdf

Formula	C₂₅H₂₅F₃N₄O₄
MW	502.5
InChIKey	UYABEYKIBKUYRI-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.24
logP	3.386
PSA	82.19
MR	136.127
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.78142
PM7_Total_Energy_ev	-6730.37804
PM7_Electronic_Energy_ev	-52237.14415
PM7_Dipole_Debye	5.78496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.124
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	499.62
PM7_COSMO_Volue_cubic_ang	559.92
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	8.124
PM7_Energy_Gap_ev	6.972
PM7_Global_Hardness_ev	3.486
PM7_Global_Softness_ev	0.2868617326448652
PM7_Chemical_Potential_ev	-4.638
PM7_Electronigativity_ev	4.638
PM7_Back_Donation_Energy_ev	-0.8715
PM7_Electrophilicity_ev	3.0853476764199654
OPENEYE_Name	~{N}-[[(5~{S})-3-[4-[4-[(~{E})-3-(3,4-difluorophenyl)prop-2-enoyl]piperazin-1-yl]-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	c1cc(c(cc1C=CC(=O)N2CCN(CC2)c3ccc(cc3F)N4C(=O)OC(C4)CNC(=O)C)F)F
Canonical_SMILES	CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCN(CC1)C(=O)/C=C/c1ccc(c(c1)F)F
InChI	1/C25H25F3N4O4/c1-16(33)29-14-19-15-32(25(35)36-19)18-4-6-23(22(28)13-18)30-8-10-31(11-9-30)24(34)7-3-17-2-5-20(26)21(27)12-17/h2-7,12-13,19H,8-11,14-15H2,1H3,(H,29,33)/f/h29H
InChI_3D	1S/C25H25F3N4O4/c1-16(33)29-14-19-15-32(25(35)36-19)18-4-6-23(22(28)13-18)30-8-10-31(11-9-30)24(34)7-3-17-2-5-20(26)21(27)12-17/h2-7,12-13,19H,8-11,14-15H2,1H3,(H,29,33)/b7-3+/t19-/m0/s1
AuxInfo	1/1/N:24,1,14,2,4,3,15,18,19,20,21,5,6,25,22,17,7,8,23,10,11,12,9,16,13,34,35,36,29,27,28,26,32,31,30,33/E:(8,9)(10,11)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s2d6;s3;s4;s5d10;s6d9;;s7;w14;s15;;;;s18;s19;;s22;s17;s23;s8s13s22;s9s18s19;s16s20s21;s17s25;d13;d16;d17;s13s23;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s29;/rC:2.6009,5.5126,0;-.0047,-2.9977,0;-.0046,-1.9976,0;3.4648,6.0164,0;3.4707,4.0113,0;1.7305,-3.0027,0;2.5995,4.5126,0;.8585,-3.5027,0;.8674,-1.4976,0;4.336,5.5151,0;4.3434,4.51,0;1.7394,-1.9976,0;1.6625,-5.0941,0;1.7334,4.0126,0;1.7334,3.0126,0;.8674,2.5126,0;-.1977,-9.3578,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0407,-5.0868,0;.3469,-6.0388,0;-.1001,-10.353,0;.5178,-7.7804,0;.8541,-4.5027,0;.8674,-.4976,0;.8674,1.5126,0;.6154,-8.7757,0;2.6148,-4.7891,0;.0014,3.0126,0;-1.1084,-8.9448,0;1.3471,-6.0478,0;5.1998,6.0189,0;5.2102,4.0112,0;2.6069,-1.5002,0;2.1675,5.762,0;-.4384,-3.2464,0;-.4372,-1.747,0;3.4633,6.5164,0;3.47,3.5113,0;2.162,-3.2553,0;1.3004,4.2626,0;2.1664,2.7626,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.2073,-4.6527,0;-.4169,-5.2885,0;-.1427,-6.1404,0;-.5977,-10.4019,0;.3975,-10.3042,0;-.0513,-10.8507,0;.0201,-7.8293,0;1.0154,-7.7316,0;1.0707,-8.9822,0;
Duplicates	CHEMBL106559
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106559.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106559.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106559.sdf