CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189942 (2532084)

Formula C₂₄H₂₆FN₅O₆

MW 499.5

InChIKey XSSJSUVBUFVBLA-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.88

logP 2.4351

PSA 142.87

MR 137.681

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.27451

PM7_Total_Energy_ev -6466.4497

PM7_Electronic_Energy_ev -59278.97902

PM7_Dipole_Debye 4.72815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 448.58

PM7_COSMO_Volue_cubic_ang 547.26

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 8.503

PM7_Energy_Gap_ev 7.549

PM7_Global_Hardness_ev 3.7745

PM7_Global_Softness_ev 0.26493575307987816

PM7_Chemical_Potential_ev -4.7285

PM7_Electronigativity_ev 4.7285

PM7_Back_Donation_Energy_ev -0.943625

PM7_Electrophilicity_ev 2.961811133925023

OPENEYE_Name (2~{S},4~{R},4~{a}~{R})-11-fluoro-2,4-dimethyl-8-[[(2~{S})-5-oxopyrrolidin-2-yl]methoxy]spiro[1,2,3,4,4~{a},6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-hexahydropyrimidine]-2',4',6'-trione

SMILES c1c2c(c(c3c1CC4(C(=O)NC(=O)NC4=O)C5N3CC(CC5C)C)F)onc2OCC6CCC(=O)N6

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

InChI 1/C24H26FN5O6/c1-10-5-11(2)19-24(21(32)27-23(34)28-22(24)33)7-12-6-14-18(16(25)17(12)30(19)8-10)36-29-20(14)35-9-13-3-4-15(31)26-13/h6,10-11,13,19H,3-5,7-9H2,1-2H3,(H,26,31)(H2,27,28,32,33,34)/f/h26-28H

InChI_3D 1S/C24H26FN5O6/c1-10-5-11(2)19-24(21(32)27-23(34)28-22(24)33)7-12-6-14-18(16(25)17(12)30(19)8-10)36-29-20(14)35-9-13-3-4-15(31)26-13/h6,10-11,13,19H,3-5,7-9H2,1-2H3,(H,26,31)(H2,27,28,32,33,34)/t10-,11+,13-,19+/m0/s1

AuxInfo 1/1/N:22,23,14,13,15,1,12,16,24,17,18,3,20,2,8,6,4,5,19,7,9,10,11,21,36,28,26,27,25,29,30,31,32,33,35,34/E:(21,22)(27,28)(32,33)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;;;;s3;s8;s13;;;s15s16;s15;s18;s14;s9s10s12s19;s17;s18;s20;d7;s9s11;s10s11;s8s20;s4s16s19;d8;d9;d10;d11;s5s25;s7s24;s6;s1;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s26;s27;s28;/rC:3.6931,.8942,0;3.9021,1.8721,0;4.4355,.2242,0;5.3869,.5322,0;4.8535,2.1801,0;5.5959,1.5102,0;3.3151,2.6817,0;-.3065,.9518,0;5.7115,-2.0935,0;4.0176,-1.7316,0;4.5511,-3.3795,0;4.2266,-.7537,0;;1.0015,0,0;7.6142,-1.4775,0;7.0807,.1703,0;7.8232,-.4996,0;6.6628,-1.7855,0;5.9204,-1.1156,0;1.3133,.9518,0;4.969,-1.4236,0;8.7521,.9835,0;7.4828,-3.3316,0;1.8142,1.8173,0;3.9038,3.4901,0;5.5025,-3.0715,0;3.8087,-2.7095,0;.5008,1.5426,0;6.1294,-.1377,0;-1.2577,1.2604,0;6.6628,-1.7855,0;3.2752,-1.0617,0;4.3422,-4.3574,0;4.8545,3.1801,0;2.3151,2.6828,0;6.5473,1.8182,0;3.2174,.7402,0;3.9612,-1.1774,0;3.7632,-.5659,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;8.1139,-1.4955,0;7.6833,-1.9727,0;6.8465,.612,0;7.4751,.4777,0;8.2866,-.6874,0;6.2685,-2.0929,0;6.3961,-.9616,0;1.7697,.7476,0;8.3284,1.2489,0;9.1759,.7181,0;9.0175,1.4072,0;7.0411,-3.5658,0;7.9245,-3.0973,0;7.717,-3.7733,0;1.3815,2.0678,0;2.247,1.5668,0;5.8737,-3.4064,0;3.333,-2.8635,0;.5,2.0426,0;

Duplicates CHEMBL5189942

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189942.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189942.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189942.sdf

Formula	C₂₄H₂₆FN₅O₆
MW	499.5
InChIKey	XSSJSUVBUFVBLA-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.88
logP	2.4351
PSA	142.87
MR	137.681
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.27451
PM7_Total_Energy_ev	-6466.4497
PM7_Electronic_Energy_ev	-59278.97902
PM7_Dipole_Debye	4.72815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	448.58
PM7_COSMO_Volue_cubic_ang	547.26
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	8.503
PM7_Energy_Gap_ev	7.549
PM7_Global_Hardness_ev	3.7745
PM7_Global_Softness_ev	0.26493575307987816
PM7_Chemical_Potential_ev	-4.7285
PM7_Electronigativity_ev	4.7285
PM7_Back_Donation_Energy_ev	-0.943625
PM7_Electrophilicity_ev	2.961811133925023
OPENEYE_Name	(2~{S},4~{R},4~{a}~{R})-11-fluoro-2,4-dimethyl-8-[[(2~{S})-5-oxopyrrolidin-2-yl]methoxy]spiro[1,2,3,4,4~{a},6-hexahydro-[1,2]benzoxazolo[5,6-c]quinolizine-5,5'-hexahydropyrimidine]-2',4',6'-trione
SMILES	c1c2c(c(c3c1CC4(C(=O)NC(=O)NC4=O)C5N3CC(CC5C)C)F)onc2OCC6CCC(=O)N6
Canonical_SMILES	C[C@H]1C[C@@H](C)[C@H]2N(C1)c1c(CC32C(=O)NC(=O)NC3=O)cc2c(c1F)onc2OC[C@@H]1CCC(=O)N1
InChI	1/C24H26FN5O6/c1-10-5-11(2)19-24(21(32)27-23(34)28-22(24)33)7-12-6-14-18(16(25)17(12)30(19)8-10)36-29-20(14)35-9-13-3-4-15(31)26-13/h6,10-11,13,19H,3-5,7-9H2,1-2H3,(H,26,31)(H2,27,28,32,33,34)/f/h26-28H
InChI_3D	1S/C24H26FN5O6/c1-10-5-11(2)19-24(21(32)27-23(34)28-22(24)33)7-12-6-14-18(16(25)17(12)30(19)8-10)36-29-20(14)35-9-13-3-4-15(31)26-13/h6,10-11,13,19H,3-5,7-9H2,1-2H3,(H,26,31)(H2,27,28,32,33,34)/t10-,11+,13-,19+/m0/s1
AuxInfo	1/1/N:22,23,14,13,15,1,12,16,24,17,18,3,20,2,8,6,4,5,19,7,9,10,11,21,36,28,26,27,25,29,30,31,32,33,35,34/E:(21,22)(27,28)(32,33)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;;;;s3;s8;s13;;;s15s16;s15;s18;s14;s9s10s12s19;s17;s18;s20;d7;s9s11;s10s11;s8s20;s4s16s19;d8;d9;d10;d11;s5s25;s7s24;s6;s1;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s26;s27;s28;/rC:3.6931,.8942,0;3.9021,1.8721,0;4.4355,.2242,0;5.3869,.5322,0;4.8535,2.1801,0;5.5959,1.5102,0;3.3151,2.6817,0;-.3065,.9518,0;5.7115,-2.0935,0;4.0176,-1.7316,0;4.5511,-3.3795,0;4.2266,-.7537,0;;1.0015,0,0;7.6142,-1.4775,0;7.0807,.1703,0;7.8232,-.4996,0;6.6628,-1.7855,0;5.9204,-1.1156,0;1.3133,.9518,0;4.969,-1.4236,0;8.7521,.9835,0;7.4828,-3.3316,0;1.8142,1.8173,0;3.9038,3.4901,0;5.5025,-3.0715,0;3.8087,-2.7095,0;.5008,1.5426,0;6.1294,-.1377,0;-1.2577,1.2604,0;6.6628,-1.7855,0;3.2752,-1.0617,0;4.3422,-4.3574,0;4.8545,3.1801,0;2.3151,2.6828,0;6.5473,1.8182,0;3.2174,.7402,0;3.9612,-1.1774,0;3.7632,-.5659,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;8.1139,-1.4955,0;7.6833,-1.9727,0;6.8465,.612,0;7.4751,.4777,0;8.2866,-.6874,0;6.2685,-2.0929,0;6.3961,-.9616,0;1.7697,.7476,0;8.3284,1.2489,0;9.1759,.7181,0;9.0175,1.4072,0;7.0411,-3.5658,0;7.9245,-3.0973,0;7.717,-3.7733,0;1.3815,2.0678,0;2.247,1.5668,0;5.8737,-3.4064,0;3.333,-2.8635,0;.5,2.0426,0;
Duplicates	CHEMBL5189942
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189942.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189942.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189942.sdf