CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194211_s0_p7 (2536799)

Formula C₂₅H₃₄FN₄O₆

MW 505.57

InChIKey NSNMKQAYJOFGHW-YHPFEIIWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.73

logP 2.098

PSA 112.85

MR 141.488

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.20216

PM7_Total_Energy_ev -6505.25636

PM7_Electronic_Energy_ev -61155.11779

PM7_Dipole_Debye 14.74318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.319

PM7_LUMO_Energy_ev -3.786

PM7_COSMO_Area_square_ang 489.4

PM7_COSMO_Volue_cubic_ang 615.42

PM7_Electron_Affinity_ev 3.786

PM7_Ionization_Energy_ev 11.319

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -7.5525

PM7_Electronigativity_ev 7.5525

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 7.572050477897252

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]piperazin-4-ium-1-carboxylate

SMILES C(#CCNC(=O)C(C)[NH+]1CCN(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]([NH+]1CCN(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)/p+1/fC25H34FN4O6/h27-28H/q+1

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)/p+1/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:2.6236,6.4125,0;1.8588,5.7683,0;4.3326,6.712,0;5.0975,7.3563,0;3.9835,8.6865,0;3.3884,7.0568,0;4.9277,8.3418,0;3.2091,8.0458,0;6.6664,8.7368,0;.5047,3.4953,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.6268,9.9817,0;6.5555,10.3526,0;-.9043,3.6158,0;1.7334,-3.9976,0;.7334,-2.9976,0;2.7334,-2.9976,0;1.094,5.124,0;8.0063,11.3313,0;-.2601,2.851,0;1.7334,-2.9976,0;5.6954,8.9827,0;.8674,-.4976,0;.8674,1.5126,0;.3292,4.4797,0;7.0385,7.8087,0;1.4451,3.1551,0;.0014,-1.9976,0;7.2001,9.5878,0;8.8353,11.8906,0;1.7334,-1.9976,0;2.2697,8.3888,0;4.4197,6.2197,0;5.5672,7.1848,0;3.8986,9.1793,0;-.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;5.1342,9.896,0;5.4905,10.4628,0;6.3217,10.7946,0;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;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;1.4161,4.7416,0;.7719,5.5064,0;7.7267,11.7458,0;8.2859,10.9168,0;-.6425,2.5289,0;-.141,4.6498,0;8.8004,12.3894,0;1.1895,1.895,0;

Duplicates CHEMBL5194211_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194211_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194211_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194211_s0_p7.sdf

Formula	C₂₅H₃₄FN₄O₆
MW	505.57
InChIKey	NSNMKQAYJOFGHW-YHPFEIIWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.73
logP	2.098
PSA	112.85
MR	141.488
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.20216
PM7_Total_Energy_ev	-6505.25636
PM7_Electronic_Energy_ev	-61155.11779
PM7_Dipole_Debye	14.74318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.319
PM7_LUMO_Energy_ev	-3.786
PM7_COSMO_Area_square_ang	489.4
PM7_COSMO_Volue_cubic_ang	615.42
PM7_Electron_Affinity_ev	3.786
PM7_Ionization_Energy_ev	11.319
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-7.5525
PM7_Electronigativity_ev	7.5525
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	7.572050477897252
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]piperazin-4-ium-1-carboxylate
SMILES	C(#CCNC(=O)C(C)[NH+]1CCN(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]([NH+]1CCN(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)/p+1/fC25H34FN4O6/h27-28H/q+1
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)/p+1/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:2.6236,6.4125,0;1.8588,5.7683,0;4.3326,6.712,0;5.0975,7.3563,0;3.9835,8.6865,0;3.3884,7.0568,0;4.9277,8.3418,0;3.2091,8.0458,0;6.6664,8.7368,0;.5047,3.4953,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.6268,9.9817,0;6.5555,10.3526,0;-.9043,3.6158,0;1.7334,-3.9976,0;.7334,-2.9976,0;2.7334,-2.9976,0;1.094,5.124,0;8.0063,11.3313,0;-.2601,2.851,0;1.7334,-2.9976,0;5.6954,8.9827,0;.8674,-.4976,0;.8674,1.5126,0;.3292,4.4797,0;7.0385,7.8087,0;1.4451,3.1551,0;.0014,-1.9976,0;7.2001,9.5878,0;8.8353,11.8906,0;1.7334,-1.9976,0;2.2697,8.3888,0;4.4197,6.2197,0;5.5672,7.1848,0;3.8986,9.1793,0;-.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;5.1342,9.896,0;5.4905,10.4628,0;6.3217,10.7946,0;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;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;1.4161,4.7416,0;.7719,5.5064,0;7.7267,11.7458,0;8.2859,10.9168,0;-.6425,2.5289,0;-.141,4.6498,0;8.8004,12.3894,0;1.1895,1.895,0;
Duplicates	CHEMBL5194211_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194211_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194211_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194211_s0_p7.sdf