CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194211_s0_p0 (2536798)

Formula C₂₅H₃₃FN₄O₆

MW 504.56

InChIKey NSNMKQAYJOFGHW-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.73

logP 1.8838

PSA 111.65

MR 140.526

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.6282

PM7_Total_Energy_ev -6497.6457

PM7_Electronic_Energy_ev -60318.0947

PM7_Dipole_Debye 9.13007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 489.49

PM7_COSMO_Volue_cubic_ang 608.64

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 2.91511525851198

OPENEYE_Name ~{tert}-butyl 4-[(1~{S})-2-[3-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]prop-2-ynylamino]-1-methyl-2-oxo-ethyl]piperazine-1-carboxylate

SMILES C(#CCNC(=O)C(C)N1CCN(CC1)C(=O)OC(C)(C)C)c2ccc(cc2F)N3C(=O)OC(C3)CO

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

InChI 1/C25H33FN4O6/c1-17(28-10-12-29(13-11-28)23(33)36-25(2,3)4)22(32)27-9-5-6-18-7-8-19(14-21(18)26)30-15-20(16-31)35-24(30)34/h7-8,14,17,20,31H,9-13,15-16H2,1-4H3,(H,27,32)/f/h27H

InChI_3D 1S/C25H33FN4O6/c1-17(28-10-12-29(13-11-28)23(33)36-25(2,3)4)22(32)27-9-5-6-18-7-8-19(14-21(18)26)30-15-20(16-31)35-24(30)34/h7-8,14,17,20,31H,9-13,15-16H2,1-4H3,(H,27,32)/t17-,20+/m0/s1

AuxInfo 1/1/N:18,19,20,21,2,1,3,4,22,14,15,12,13,5,16,23,24,6,7,17,8,10,11,9,25,36,29,28,27,26,34,31,32,30,33,35/E:(2,3,4)(10,11)(12,13)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s1s3;s4d5;s5d6;;;;;;s12;s13;;s16;;;;;s2;s17;s10s18;s19s20s21;s7s9s16;s11s12s13;s14s15s24;s10s22;d9;d10;d11;s9s17;s23;s11s25;s8;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s29;s34;/rC:.0014,7.7626,0;.0014,6.7626,0;.8734,9.2626,0;.8734,10.2627,0;-.8617,10.2677,0;.0014,8.7626,0;.0103,10.7677,0;-.8706,9.2626,0;.8283,12.352,0;.8674,4.2626,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.7935,12.359,0;-.4789,13.3082,0;1.8674,3.2626,0;1.7334,-3.9976,0;.7334,-2.9976,0;2.7334,-2.9976,0;.0014,5.7626,0;-.2927,15.0483,0;.8674,3.2626,0;1.7334,-2.9976,0;.0147,11.7677,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.7626,0;1.7779,12.0386,0;1.7334,4.7626,0;.0014,-1.9976,0;.5214,13.3084,0;-.1863,16.0426,0;1.7334,-1.9976,0;-1.7381,8.7652,0;1.306,9.012,0;1.3072,10.5114,0;-1.2932,10.5203,0;-.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;-1.0453,11.927,0;-1.2492,12.5646,0;-.9675,13.4141,0;1.8674,2.7626,0;1.8674,3.7626,0;2.3674,3.2626,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.7334,-3.4976,0;.7334,-2.4976,0;.2334,-2.9976,0;2.7334,-2.4976,0;2.7334,-3.4976,0;3.2334,-2.9976,0;.5014,5.7626,0;-.4986,5.7626,0;-.7899,15.1015,0;.2045,14.9951,0;.3674,3.2626,0;-.4316,4.5126,0;-.5903,16.3373,0;

Duplicates CHEMBL5194211_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194211_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194211_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194211_s0_p0.sdf

Formula	C₂₅H₃₃FN₄O₆
MW	504.56
InChIKey	NSNMKQAYJOFGHW-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.73
logP	1.8838
PSA	111.65
MR	140.526
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.6282
PM7_Total_Energy_ev	-6497.6457
PM7_Electronic_Energy_ev	-60318.0947
PM7_Dipole_Debye	9.13007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	489.49
PM7_COSMO_Volue_cubic_ang	608.64
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	2.91511525851198
OPENEYE_Name	~{tert}-butyl 4-[(1~{S})-2-[3-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]prop-2-ynylamino]-1-methyl-2-oxo-ethyl]piperazine-1-carboxylate
SMILES	C(#CCNC(=O)C(C)N1CCN(CC1)C(=O)OC(C)(C)C)c2ccc(cc2F)N3C(=O)OC(C3)CO
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)C#CCNC(=O)[C@@H](N1CCN(CC1)C(=O)OC(C)(C)C)C
InChI	1/C25H33FN4O6/c1-17(28-10-12-29(13-11-28)23(33)36-25(2,3)4)22(32)27-9-5-6-18-7-8-19(14-21(18)26)30-15-20(16-31)35-24(30)34/h7-8,14,17,20,31H,9-13,15-16H2,1-4H3,(H,27,32)/f/h27H
InChI_3D	1S/C25H33FN4O6/c1-17(28-10-12-29(13-11-28)23(33)36-25(2,3)4)22(32)27-9-5-6-18-7-8-19(14-21(18)26)30-15-20(16-31)35-24(30)34/h7-8,14,17,20,31H,9-13,15-16H2,1-4H3,(H,27,32)/t17-,20+/m0/s1
AuxInfo	1/1/N:18,19,20,21,2,1,3,4,22,14,15,12,13,5,16,23,24,6,7,17,8,10,11,9,25,36,29,28,27,26,34,31,32,30,33,35/E:(2,3,4)(10,11)(12,13)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s1s3;s4d5;s5d6;;;;;;s12;s13;;s16;;;;;s2;s17;s10s18;s19s20s21;s7s9s16;s11s12s13;s14s15s24;s10s22;d9;d10;d11;s9s17;s23;s11s25;s8;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s29;s34;/rC:.0014,7.7626,0;.0014,6.7626,0;.8734,9.2626,0;.8734,10.2627,0;-.8617,10.2677,0;.0014,8.7626,0;.0103,10.7677,0;-.8706,9.2626,0;.8283,12.352,0;.8674,4.2626,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.7935,12.359,0;-.4789,13.3082,0;1.8674,3.2626,0;1.7334,-3.9976,0;.7334,-2.9976,0;2.7334,-2.9976,0;.0014,5.7626,0;-.2927,15.0483,0;.8674,3.2626,0;1.7334,-2.9976,0;.0147,11.7677,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.7626,0;1.7779,12.0386,0;1.7334,4.7626,0;.0014,-1.9976,0;.5214,13.3084,0;-.1863,16.0426,0;1.7334,-1.9976,0;-1.7381,8.7652,0;1.306,9.012,0;1.3072,10.5114,0;-1.2932,10.5203,0;-.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;-1.0453,11.927,0;-1.2492,12.5646,0;-.9675,13.4141,0;1.8674,2.7626,0;1.8674,3.7626,0;2.3674,3.2626,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.7334,-3.4976,0;.7334,-2.4976,0;.2334,-2.9976,0;2.7334,-2.4976,0;2.7334,-3.4976,0;3.2334,-2.9976,0;.5014,5.7626,0;-.4986,5.7626,0;-.7899,15.1015,0;.2045,14.9951,0;.3674,3.2626,0;-.4316,4.5126,0;-.5903,16.3373,0;
Duplicates	CHEMBL5194211_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194211_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194211_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194211_s0_p0.sdf