CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192420 (2534795)

Formula C₂₂H₂₂FN₅O₈

MW 503.44

InChIKey HRHWBPHNXLQWBA-CHHPPJJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.57

logP 1.3962

PSA 161.33

MR 130.626

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.16226

PM7_Total_Energy_ev -6756.46461

PM7_Electronic_Energy_ev -59695.77976

PM7_Dipole_Debye 5.70833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -1.107

PM7_COSMO_Area_square_ang 437.94

PM7_COSMO_Volue_cubic_ang 526.75

PM7_Electron_Affinity_ev 1.107

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 3.158639322572109

OPENEYE_Name (4~{R},6~{S},7~{S})-17-fluoro-4,6-dimethyl-13-[[(4~{R})-2-oxooxazolidin-4-yl]methoxy]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),11,13,16-tetraene-8,5'-hexahydropyrimidine]-2',4',6'-trione

SMILES c1c2c(c(c3c1CC4(C(=O)NC(=O)NC4=O)C5N3CC(OC5C)C)F)onc2OCC6COC(=O)N6

Canonical_SMILES C[C@H]1O[C@@H](C)[C@H]2N(C1)c1c(CC32C(=O)NC(=O)NC3=O)cc2c(c1F)onc2OC[C@@H]1COC(=O)N1

InChI 1/C22H22FN5O8/c1-8-5-28-14-10(4-22(16(28)9(2)35-8)18(29)25-20(31)26-19(22)30)3-12-15(13(14)23)36-27-17(12)33-6-11-7-34-21(32)24-11/h3,8-9,11,16H,4-7H2,1-2H3,(H,24,32)(H2,25,26,29,30,31)/f/h24-26H

InChI_3D 1S/C22H22FN5O8/c1-8-5-28-14-10(4-22(16(28)9(2)35-8)18(29)25-20(31)26-19(22)30)3-12-15(13(14)23)36-27-17(12)33-6-11-7-34-21(32)24-11/h3,8-9,11,16H,4-7H2,1-2H3,(H,24,32)(H2,25,26,29,30,31)/t8-,9+,11-,16-/m1/s1

AuxInfo 1/1/N:20,21,1,12,13,22,14,17,18,3,16,2,6,4,5,15,7,8,9,10,11,19,36,26,24,25,23,27,28,29,30,31,35,33,34,32/E:(18,19)(25,26)(29,30)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;;;;s3;;;;s14;s13;s15;s8s9s12s15;s17;s18;s16;d7;s8s10;s9s10;s11s16;s4s13s15;d8;d9;d10;d11;s5s23;s11s14;s17s18;s7s22;s6;s1;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;s26;/rC:-1.8812,-2.0985,0;-1.4753,-3.0124,0;-2.8756,-1.9931,0;-3.4641,-2.8016,0;-2.0638,-3.8209,0;-3.0582,-3.7155,0;-.5245,-3.3223,0;-5.2704,-.8684,0;-3.6875,-.1653,0;-5.0879,.854,0;1.3131,.9519,0;-3.2816,-1.0792,0;-5.0471,-3.5047,0;-.3065,.9519,0;-4.8645,-1.7823,0;;-6.0415,-3.3993,0;-5.8589,-1.6769,0;-4.276,-.9738,0;-7.012,-3.6403,0;-7.4311,-.9083,0;.1814,-1.7406,0;-.5254,-4.3223,0;-5.6764,.0455,0;-4.0934,.7486,0;1.0014,0,0;-4.4586,-2.6962,0;-5.8589,-1.6769,0;-2.6931,-.2707,0;-5.4938,1.7679,0;2.2646,1.2597,0;-1.4767,-4.6304,0;.5007,1.5426,0;-6.4474,-2.4854,0;.285,-2.7352,0;-3.6467,-4.524,0;-1.587,-1.6942,0;-3.316,-.5804,0;-2.7963,-.9587,0;-4.5979,-3.7243,0;-5.1853,-3.9852,0;-.7634,.7488,0;-.5571,1.3846,0;-5.1588,-2.1865,0;-.4893,-.1031,0;-6.0071,-3.8981,0;-5.7207,-1.1964,0;-6.8915,-4.1256,0;-7.1325,-3.1551,0;-7.4973,-3.7609,0;-7.6507,-1.3575,0;-7.2116,-.4591,0;-7.8803,-.6887,0;.6787,-1.6888,0;-.3159,-1.7924,0;-6.1736,.0982,0;-3.7992,1.1529,0;1.2948,-.4048,0;

Duplicates CHEMBL5192420;CHEMBL5197152

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192420.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192420.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192420.sdf

Formula	C₂₂H₂₂FN₅O₈
MW	503.44
InChIKey	HRHWBPHNXLQWBA-CHHPPJJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.57
logP	1.3962
PSA	161.33
MR	130.626
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.16226
PM7_Total_Energy_ev	-6756.46461
PM7_Electronic_Energy_ev	-59695.77976
PM7_Dipole_Debye	5.70833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-1.107
PM7_COSMO_Area_square_ang	437.94
PM7_COSMO_Volue_cubic_ang	526.75
PM7_Electron_Affinity_ev	1.107
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	3.158639322572109
OPENEYE_Name	(4~{R},6~{S},7~{S})-17-fluoro-4,6-dimethyl-13-[[(4~{R})-2-oxooxazolidin-4-yl]methoxy]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),11,13,16-tetraene-8,5'-hexahydropyrimidine]-2',4',6'-trione
SMILES	c1c2c(c(c3c1CC4(C(=O)NC(=O)NC4=O)C5N3CC(OC5C)C)F)onc2OCC6COC(=O)N6
Canonical_SMILES	C[C@H]1O[C@@H](C)[C@H]2N(C1)c1c(CC32C(=O)NC(=O)NC3=O)cc2c(c1F)onc2OC[C@@H]1COC(=O)N1
InChI	1/C22H22FN5O8/c1-8-5-28-14-10(4-22(16(28)9(2)35-8)18(29)25-20(31)26-19(22)30)3-12-15(13(14)23)36-27-17(12)33-6-11-7-34-21(32)24-11/h3,8-9,11,16H,4-7H2,1-2H3,(H,24,32)(H2,25,26,29,30,31)/f/h24-26H
InChI_3D	1S/C22H22FN5O8/c1-8-5-28-14-10(4-22(16(28)9(2)35-8)18(29)25-20(31)26-19(22)30)3-12-15(13(14)23)36-27-17(12)33-6-11-7-34-21(32)24-11/h3,8-9,11,16H,4-7H2,1-2H3,(H,24,32)(H2,25,26,29,30,31)/t8-,9+,11-,16-/m1/s1
AuxInfo	1/1/N:20,21,1,12,13,22,14,17,18,3,16,2,6,4,5,15,7,8,9,10,11,19,36,26,24,25,23,27,28,29,30,31,35,33,34,32/E:(18,19)(25,26)(29,30)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;;;;s3;;;;s14;s13;s15;s8s9s12s15;s17;s18;s16;d7;s8s10;s9s10;s11s16;s4s13s15;d8;d9;d10;d11;s5s23;s11s14;s17s18;s7s22;s6;s1;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;s26;/rC:-1.8812,-2.0985,0;-1.4753,-3.0124,0;-2.8756,-1.9931,0;-3.4641,-2.8016,0;-2.0638,-3.8209,0;-3.0582,-3.7155,0;-.5245,-3.3223,0;-5.2704,-.8684,0;-3.6875,-.1653,0;-5.0879,.854,0;1.3131,.9519,0;-3.2816,-1.0792,0;-5.0471,-3.5047,0;-.3065,.9519,0;-4.8645,-1.7823,0;;-6.0415,-3.3993,0;-5.8589,-1.6769,0;-4.276,-.9738,0;-7.012,-3.6403,0;-7.4311,-.9083,0;.1814,-1.7406,0;-.5254,-4.3223,0;-5.6764,.0455,0;-4.0934,.7486,0;1.0014,0,0;-4.4586,-2.6962,0;-5.8589,-1.6769,0;-2.6931,-.2707,0;-5.4938,1.7679,0;2.2646,1.2597,0;-1.4767,-4.6304,0;.5007,1.5426,0;-6.4474,-2.4854,0;.285,-2.7352,0;-3.6467,-4.524,0;-1.587,-1.6942,0;-3.316,-.5804,0;-2.7963,-.9587,0;-4.5979,-3.7243,0;-5.1853,-3.9852,0;-.7634,.7488,0;-.5571,1.3846,0;-5.1588,-2.1865,0;-.4893,-.1031,0;-6.0071,-3.8981,0;-5.7207,-1.1964,0;-6.8915,-4.1256,0;-7.1325,-3.1551,0;-7.4973,-3.7609,0;-7.6507,-1.3575,0;-7.2116,-.4591,0;-7.8803,-.6887,0;.6787,-1.6888,0;-.3159,-1.7924,0;-6.1736,.0982,0;-3.7992,1.1529,0;1.2948,-.4048,0;
Duplicates	CHEMBL5192420;CHEMBL5197152
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192420.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192420.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192420.sdf