CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106832 (7247)

Formula C₃₁H₃₁FN₄O₄

MW 542.61

InChIKey NPPRRBNKXJEVHF-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

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 3.83

logP 4.7748

PSA 82.19

MR 161.647

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.91875

PM7_Total_Energy_ev -6616.92764

PM7_Electronic_Energy_ev -57210.14089

PM7_Dipole_Debye 6.34471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.023

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 563.57

PM7_COSMO_Volue_cubic_ang 635.91

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 8.023

PM7_Energy_Gap_ev 7.238

PM7_Global_Hardness_ev 3.619

PM7_Global_Softness_ev 0.27631942525559544

PM7_Chemical_Potential_ev -4.404

PM7_Electronigativity_ev 4.404

PM7_Back_Donation_Energy_ev -0.90475

PM7_Electrophilicity_ev 2.6796374689140645

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

SMILES c1ccc(cc1)c2ccc(cc2)C=CC(=O)N3CCN(CC3)c4ccc(cc4F)N5C(=O)OC(C5)CNC(=O)C

Canonical_SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)N1CCN(CC1)C(=O)/C=C/c1ccc(cc1)c1ccccc1

InChI 1/C31H31FN4O4/c1-22(37)33-20-27-21-36(31(39)40-27)26-12-13-29(28(32)19-26)34-15-17-35(18-16-34)30(38)14-9-23-7-10-25(11-8-23)24-5-3-2-4-6-24/h2-14,19,27H,15-18,20-21H2,1H3,(H,33,37)/f/h33H

InChI_3D 1S/C31H31FN4O4/c1-22(37)33-20-27-21-36(31(39)40-27)26-12-13-29(28(32)19-26)34-15-17-35(18-16-34)30(38)14-9-23-7-10-25(11-8-23)24-5-3-2-4-6-24/h2-14,19,27H,15-18,20-21H2,1H3,(H,33,37)/b14-9+/t27-/m0/s1

AuxInfo 1/1/N:30,1,2,3,4,5,8,9,20,6,7,10,11,21,24,25,26,27,12,31,28,23,15,13,14,16,29,18,17,22,19,40,35,33,34,32,38,37,36,39/E:(3,4)(5,6)(7,8)(10,11)(15,16)(17,18)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s10d12;s11;s12d17;;s15;w20;s21;;;;s24;s25;;s28;s23;s29;s16s19s28;s17s24s25;s22s26s27;s23s31;d19;d22;d23;s19s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s35;/rC:6.9476,7.023,0;6.9505,6.023,0;6.083,7.5255,0;6.08,5.5204,0;5.2125,7.0229,0;4.3434,4.5178,0;3.4759,6.0203,0;3.4729,4.0152,0;2.6054,5.5177,0;-.0047,-2.9977,0;-.0046,-1.9976,0;1.7305,-3.0027,0;5.2065,6.0178,0;4.3405,5.5178,0;2.5995,4.5126,0;.8585,-3.5027,0;.8674,-1.4976,0;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;2.6069,-1.5002,0;7.3806,7.273,0;7.3839,5.7736,0;6.0837,8.0255,0;6.0814,5.0204,0;4.7802,7.2742,0;4.7768,4.2684,0;3.4766,6.5203,0;3.4744,3.5152,0;2.1731,5.769,0;-.4384,-3.2464,0;-.4372,-1.747,0;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 CHEMBL106832

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106832.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106832.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106832.sdf

Formula	C₃₁H₃₁FN₄O₄
MW	542.61
InChIKey	NPPRRBNKXJEVHF-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
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	3.83
logP	4.7748
PSA	82.19
MR	161.647
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.91875
PM7_Total_Energy_ev	-6616.92764
PM7_Electronic_Energy_ev	-57210.14089
PM7_Dipole_Debye	6.34471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.023
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	563.57
PM7_COSMO_Volue_cubic_ang	635.91
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	8.023
PM7_Energy_Gap_ev	7.238
PM7_Global_Hardness_ev	3.619
PM7_Global_Softness_ev	0.27631942525559544
PM7_Chemical_Potential_ev	-4.404
PM7_Electronigativity_ev	4.404
PM7_Back_Donation_Energy_ev	-0.90475
PM7_Electrophilicity_ev	2.6796374689140645
OPENEYE_Name	~{N}-[[(5~{S})-3-[3-fluoro-4-[4-[(~{E})-3-(4-phenylphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	c1ccc(cc1)c2ccc(cc2)C=CC(=O)N3CCN(CC3)c4ccc(cc4F)N5C(=O)OC(C5)CNC(=O)C
Canonical_SMILES	CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)N1CCN(CC1)C(=O)/C=C/c1ccc(cc1)c1ccccc1
InChI	1/C31H31FN4O4/c1-22(37)33-20-27-21-36(31(39)40-27)26-12-13-29(28(32)19-26)34-15-17-35(18-16-34)30(38)14-9-23-7-10-25(11-8-23)24-5-3-2-4-6-24/h2-14,19,27H,15-18,20-21H2,1H3,(H,33,37)/f/h33H
InChI_3D	1S/C31H31FN4O4/c1-22(37)33-20-27-21-36(31(39)40-27)26-12-13-29(28(32)19-26)34-15-17-35(18-16-34)30(38)14-9-23-7-10-25(11-8-23)24-5-3-2-4-6-24/h2-14,19,27H,15-18,20-21H2,1H3,(H,33,37)/b14-9+/t27-/m0/s1
AuxInfo	1/1/N:30,1,2,3,4,5,8,9,20,6,7,10,11,21,24,25,26,27,12,31,28,23,15,13,14,16,29,18,17,22,19,40,35,33,34,32,38,37,36,39/E:(3,4)(5,6)(7,8)(10,11)(15,16)(17,18)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s10d12;s11;s12d17;;s15;w20;s21;;;;s24;s25;;s28;s23;s29;s16s19s28;s17s24s25;s22s26s27;s23s31;d19;d22;d23;s19s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s35;/rC:6.9476,7.023,0;6.9505,6.023,0;6.083,7.5255,0;6.08,5.5204,0;5.2125,7.0229,0;4.3434,4.5178,0;3.4759,6.0203,0;3.4729,4.0152,0;2.6054,5.5177,0;-.0047,-2.9977,0;-.0046,-1.9976,0;1.7305,-3.0027,0;5.2065,6.0178,0;4.3405,5.5178,0;2.5995,4.5126,0;.8585,-3.5027,0;.8674,-1.4976,0;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;2.6069,-1.5002,0;7.3806,7.273,0;7.3839,5.7736,0;6.0837,8.0255,0;6.0814,5.0204,0;4.7802,7.2742,0;4.7768,4.2684,0;3.4766,6.5203,0;3.4744,3.5152,0;2.1731,5.769,0;-.4384,-3.2464,0;-.4372,-1.747,0;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	CHEMBL106832
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106832.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106832.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106832.sdf