CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192276_s0 (2534645)

Formula C₁₉H₁₈F₃N₄O₇P

MW 502.35

InChIKey AQGNUDQVSQJKJM-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.41

logP 3.0934

PSA 135.46

MR 116.506

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.24711

PM7_Total_Energy_ev -6959.49227

PM7_Electronic_Energy_ev -54199.80889

PM7_Dipole_Debye 8.8033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 429.07

PM7_COSMO_Volue_cubic_ang 501.86

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 7.434

PM7_Global_Hardness_ev 3.717

PM7_Global_Softness_ev 0.26903416733925206

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -0.92925

PM7_Electrophilicity_ev 3.334737826203928

OPENEYE_Name ~{N}-isoxazol-3-yl-methoxy-~{N}-[[(5~{R})-2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]oxazolidin-5-yl]methyl]phosphonamidic acid

SMILES c1conc1N(CC2CN(C(=O)O2)c3cc(c(c(c3F)F)N4C=CC(=O)CC4)F)P(=O)(O)OC

Canonical_SMILES CO[P@](=O)(N(c1ccon1)C[C@@H]1OC(=O)N(C1)c1cc(F)c(c(c1F)F)N1CCC(=O)C=C1)O

InChI 1/C19H18F3N4O7P/c1-31-34(29,30)26(15-4-7-32-23-15)10-12-9-25(19(28)33-12)14-8-13(20)18(17(22)16(14)21)24-5-2-11(27)3-6-24/h2,4-5,7-8,12H,3,6,9-10H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C19H18F3N4O7P/c1-31-34(29,30)26(15-4-7-32-23-15)10-12-9-25(19(28)33-12)14-8-13(20)18(17(22)16(14)21)24-5-2-11(27)3-6-24/h2,4-5,7-8,12H,3,6,9-10H2,1H3,(H,29,30)/t12-/m1/s1

AuxInfo 1/1/N:18,10,14,1,11,15,3,2,16,19,12,17,6,4,9,7,8,5,13,31,32,33,20,21,22,23,24,25,26,29,30,27,28,34/E:(29,30)/F:18,10,14,1,11,15,3,2,16,19,12,17,6,4,9,7,8,5,13,31,32,33,20,21,22,23,24,25,29,26,30,27,28,34/rA:52cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFFPHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2d5;s4;s5d7;s1;;d10;s10;;s12;s14;;s16;;s17;d9;s5s11s15;s4s13s16;s9s19;d12;d13;;s3s20;s13s17;;s18;s6;s7;s8;s23d26s29s30;s1;s2;s3;s10;s11;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s29;/rC:-1.0708,11.8721,0;-.8721,4.5105,0;-2.0244,12.1731,0;-.0089,5.0155,0;0,3.0104,0;-.872,3.5104,0;.8631,4.5155,0;.872,3.5104,0;-1.0651,10.8706,0;-.8675,.4975,0;-.8675,1.5027,0;;.7951,6.6069,0;.8675,.4975,0;.8675,1.5027,0;-.8267,6.5996,0;-.5205,7.5516,0;2.4801,11.5277,0;-.3496,9.2932,0;-2.0151,10.5534,0;0,2.0104,0;-.0133,6.0155,0;-.252,10.2885,0;0,-1,0;1.7474,6.3019,0;1.0717,9.7908,0;-2.6105,11.3625,0;.4797,7.5606,0;.2456,11.6122,0;1.5694,11.1146,0;-1.7373,3.0091,0;1.7261,5.0206,0;1.7395,3.013,0;.6587,10.7015,0;-.6684,12.1688,0;-1.3058,4.7592,0;-2.1814,12.6478,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0747,6.1655,0;-1.2843,6.8013,0;-1.0101,7.6532,0;2.6866,11.0723,0;2.2735,11.983,0;2.9354,11.7342,0;-.8473,9.3421,0;.148,9.2444,0;.5367,12.0188,0;

Duplicates CHEMBL5192276_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192276_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192276_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192276_s0.sdf

Formula	C₁₉H₁₈F₃N₄O₇P
MW	502.35
InChIKey	AQGNUDQVSQJKJM-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.41
logP	3.0934
PSA	135.46
MR	116.506
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.24711
PM7_Total_Energy_ev	-6959.49227
PM7_Electronic_Energy_ev	-54199.80889
PM7_Dipole_Debye	8.8033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	429.07
PM7_COSMO_Volue_cubic_ang	501.86
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	7.434
PM7_Global_Hardness_ev	3.717
PM7_Global_Softness_ev	0.26903416733925206
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-0.92925
PM7_Electrophilicity_ev	3.334737826203928
OPENEYE_Name	~{N}-isoxazol-3-yl-methoxy-~{N}-[[(5~{R})-2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]oxazolidin-5-yl]methyl]phosphonamidic acid
SMILES	c1conc1N(CC2CN(C(=O)O2)c3cc(c(c(c3F)F)N4C=CC(=O)CC4)F)P(=O)(O)OC
Canonical_SMILES	CO[P@](=O)(N(c1ccon1)C[C@@H]1OC(=O)N(C1)c1cc(F)c(c(c1F)F)N1CCC(=O)C=C1)O
InChI	1/C19H18F3N4O7P/c1-31-34(29,30)26(15-4-7-32-23-15)10-12-9-25(19(28)33-12)14-8-13(20)18(17(22)16(14)21)24-5-2-11(27)3-6-24/h2,4-5,7-8,12H,3,6,9-10H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C19H18F3N4O7P/c1-31-34(29,30)26(15-4-7-32-23-15)10-12-9-25(19(28)33-12)14-8-13(20)18(17(22)16(14)21)24-5-2-11(27)3-6-24/h2,4-5,7-8,12H,3,6,9-10H2,1H3,(H,29,30)/t12-/m1/s1
AuxInfo	1/1/N:18,10,14,1,11,15,3,2,16,19,12,17,6,4,9,7,8,5,13,31,32,33,20,21,22,23,24,25,26,29,30,27,28,34/E:(29,30)/F:18,10,14,1,11,15,3,2,16,19,12,17,6,4,9,7,8,5,13,31,32,33,20,21,22,23,24,25,29,26,30,27,28,34/rA:52cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFFPHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2d5;s4;s5d7;s1;;d10;s10;;s12;s14;;s16;;s17;d9;s5s11s15;s4s13s16;s9s19;d12;d13;;s3s20;s13s17;;s18;s6;s7;s8;s23d26s29s30;s1;s2;s3;s10;s11;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s29;/rC:-1.0708,11.8721,0;-.8721,4.5105,0;-2.0244,12.1731,0;-.0089,5.0155,0;0,3.0104,0;-.872,3.5104,0;.8631,4.5155,0;.872,3.5104,0;-1.0651,10.8706,0;-.8675,.4975,0;-.8675,1.5027,0;;.7951,6.6069,0;.8675,.4975,0;.8675,1.5027,0;-.8267,6.5996,0;-.5205,7.5516,0;2.4801,11.5277,0;-.3496,9.2932,0;-2.0151,10.5534,0;0,2.0104,0;-.0133,6.0155,0;-.252,10.2885,0;0,-1,0;1.7474,6.3019,0;1.0717,9.7908,0;-2.6105,11.3625,0;.4797,7.5606,0;.2456,11.6122,0;1.5694,11.1146,0;-1.7373,3.0091,0;1.7261,5.0206,0;1.7395,3.013,0;.6587,10.7015,0;-.6684,12.1688,0;-1.3058,4.7592,0;-2.1814,12.6478,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0747,6.1655,0;-1.2843,6.8013,0;-1.0101,7.6532,0;2.6866,11.0723,0;2.2735,11.983,0;2.9354,11.7342,0;-.8473,9.3421,0;.148,9.2444,0;.5367,12.0188,0;
Duplicates	CHEMBL5192276_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192276_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192276_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192276_s0.sdf