CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193236 (2535712)

Formula C₂₆H₃₃FN₈O₆S

MW 604.66

InChIKey RXSJIXNVHKQDSE-ZFUPCAJUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 14

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.89

logP 3.542

PSA 196.06

MR 151.625

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.8071

PM7_Total_Energy_ev -7541.38035

PM7_Electronic_Energy_ev -70623.97393

PM7_Dipole_Debye 4.3545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 563.43

PM7_COSMO_Volue_cubic_ang 661.7

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -5.0585

PM7_Electronigativity_ev 5.0585

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 3.08257104565715

OPENEYE_Name 2-fluoroethyl (3~{S})-3-[[3-[(1~{R},3~{S},4~{S})-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]triazolo[4,5-d]pyrimidin-7-yl]amino]spiro[indane-1,4'-piperidine]-1'-carboxylate

SMILES c1ccc2c(c1)C(CC23CCN(CC3)C(=O)OCCF)Nc4c5c(ncn4)n(nn5)C6CC(C(C6)O)COS(=O)(=O)N

Canonical_SMILES FCCOC(=O)N1CCC2(CC1)C[C@@H](c1c2cccc1)Nc1ncnc2c1nnn2[C@@H]1C[C@H]([C@H](C1)O)COS(=O)(=O)N

InChI 1/C26H33FN8O6S/c27-7-10-40-25(37)34-8-5-26(6-9-34)13-20(18-3-1-2-4-19(18)26)31-23-22-24(30-15-29-23)35(33-32-22)17-11-16(21(36)12-17)14-41-42(28,38)39/h1-4,15-17,20-21,36H,5-14H2,(H2,28,38,39)(H,29,30,31)/f/h31H,28H2

InChI_3D 1S/C26H33FN8O6S/c27-7-10-40-25(37)34-8-5-26(6-9-34)13-20(18-3-1-2-4-19(18)26)31-23-22-24(30-15-29-23)35(33-32-22)17-11-16(21(36)12-17)14-41-42(28,38)39/h1-4,15-17,20-21,36H,5-14H2,(H2,28,38,39)(H,29,30,31)/t16-,17+,20-,21-/m0/s1

AuxInfo 1/1/N:1,2,3,4,12,13,26,17,18,25,15,16,14,24,5,20,21,6,7,19,22,8,10,9,11,23,41,33,28,27,34,29,30,32,31,38,35,36,37,39,40,42/E:(5,6)(8,9)(38,39)/F:m/E:m/CRV:42.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;;;;;;;s12;s13;s6s14;s15;s15s16;s16s20;s7s12s13s14;s20;;s25;d5s9;s5d10;s8;d29;s9s21s30;s11s17s18;;s10s19;d11;;;s22;s11s25;s24;s26;s33d36d37s40;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s24;s25;s25;s26;s26;s33;s33;s34;s38;/rC:.4735,3.7021,0;-.1143,4.5111,0;.0668,2.7885,0;-1.1088,4.4066,0;-.868,-1.5137,0;-.9278,2.684,0;-1.5155,3.493,0;.868,-.5079,0;.868,-1.515,0;;-4.8937,4.9474,0;-2.3621,4.1785,0;-3.3801,2.7773,0;-2.4666,2.184,0;2.8662,-4.3588,0;1.3841,-3.7001,0;-3.1711,4.7663,0;-4.1892,3.3651,0;-1.5155,1.875,0;2.1968,-5.1036,0;2.3665,-3.4907,0;1.2839,-4.6953,0;-2.4666,3.184,0;3.6127,-6.1321,0;-6.6162,5.1284,0;-7.4252,5.7162,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;2.4178,-1.0115,0;1.8258,-1.8263,0;-4.0846,4.3596,0;6.0398,-7.8953,0;0,1,0;-4.7891,5.9419,0;4.6431,-8.1166,0;5.8185,-6.4985,0;.7437,-6.3598,0;-5.8072,4.5406,0;4.4217,-6.7199,0;-8.2342,6.304,0;5.2308,-7.3076,0;.9708,3.7544,0;.0891,4.9679,0;.3607,2.384,0;-1.4027,4.8111,0;-1.3007,-1.7643,0;-2.1429,4.6279,0;-1.8814,4.0407,0;-3.1006,2.3628,0;-3.7398,2.43,0;-2.5706,1.6949,0;-2.9639,2.2363,0;3.2708,-4.0651,0;3.2008,-4.7303,0;.8841,-3.7017,0;1.3309,-3.2029,0;-3.4507,5.1808,0;-2.8114,5.1137,0;-4.4083,2.9157,0;-4.6698,3.5029,0;-1.7189,1.4182,0;1.9465,-5.5364,0;2.8234,-3.2876,0;.7946,-4.5925,0;3.9065,-5.7276,0;3.3188,-6.5367,0;-6.3223,5.5329,0;-6.9101,4.7239,0;-7.1313,6.1207,0;-7.7191,5.3117,0;6.4966,-7.6919,0;5.9876,-8.3926,0;.433,1.25,0;.2547,-6.464,0;

Duplicates CHEMBL5193236

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193236.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193236.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193236.sdf

Formula	C₂₆H₃₃FN₈O₆S
MW	604.66
InChIKey	RXSJIXNVHKQDSE-ZFUPCAJUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	14
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.89
logP	3.542
PSA	196.06
MR	151.625
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.8071
PM7_Total_Energy_ev	-7541.38035
PM7_Electronic_Energy_ev	-70623.97393
PM7_Dipole_Debye	4.3545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	563.43
PM7_COSMO_Volue_cubic_ang	661.7
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-5.0585
PM7_Electronigativity_ev	5.0585
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	3.08257104565715
OPENEYE_Name	2-fluoroethyl (3~{S})-3-[[3-[(1~{R},3~{S},4~{S})-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]triazolo[4,5-d]pyrimidin-7-yl]amino]spiro[indane-1,4'-piperidine]-1'-carboxylate
SMILES	c1ccc2c(c1)C(CC23CCN(CC3)C(=O)OCCF)Nc4c5c(ncn4)n(nn5)C6CC(C(C6)O)COS(=O)(=O)N
Canonical_SMILES	FCCOC(=O)N1CCC2(CC1)C[C@@H](c1c2cccc1)Nc1ncnc2c1nnn2[C@@H]1C[C@H]([C@H](C1)O)COS(=O)(=O)N
InChI	1/C26H33FN8O6S/c27-7-10-40-25(37)34-8-5-26(6-9-34)13-20(18-3-1-2-4-19(18)26)31-23-22-24(30-15-29-23)35(33-32-22)17-11-16(21(36)12-17)14-41-42(28,38)39/h1-4,15-17,20-21,36H,5-14H2,(H2,28,38,39)(H,29,30,31)/f/h31H,28H2
InChI_3D	1S/C26H33FN8O6S/c27-7-10-40-25(37)34-8-5-26(6-9-34)13-20(18-3-1-2-4-19(18)26)31-23-22-24(30-15-29-23)35(33-32-22)17-11-16(21(36)12-17)14-41-42(28,38)39/h1-4,15-17,20-21,36H,5-14H2,(H2,28,38,39)(H,29,30,31)/t16-,17+,20-,21-/m0/s1
AuxInfo	1/1/N:1,2,3,4,12,13,26,17,18,25,15,16,14,24,5,20,21,6,7,19,22,8,10,9,11,23,41,33,28,27,34,29,30,32,31,38,35,36,37,39,40,42/E:(5,6)(8,9)(38,39)/F:m/E:m/CRV:42.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;;;;;;;s12;s13;s6s14;s15;s15s16;s16s20;s7s12s13s14;s20;;s25;d5s9;s5d10;s8;d29;s9s21s30;s11s17s18;;s10s19;d11;;;s22;s11s25;s24;s26;s33d36d37s40;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s24;s25;s25;s26;s26;s33;s33;s34;s38;/rC:.4735,3.7021,0;-.1143,4.5111,0;.0668,2.7885,0;-1.1088,4.4066,0;-.868,-1.5137,0;-.9278,2.684,0;-1.5155,3.493,0;.868,-.5079,0;.868,-1.515,0;;-4.8937,4.9474,0;-2.3621,4.1785,0;-3.3801,2.7773,0;-2.4666,2.184,0;2.8662,-4.3588,0;1.3841,-3.7001,0;-3.1711,4.7663,0;-4.1892,3.3651,0;-1.5155,1.875,0;2.1968,-5.1036,0;2.3665,-3.4907,0;1.2839,-4.6953,0;-2.4666,3.184,0;3.6127,-6.1321,0;-6.6162,5.1284,0;-7.4252,5.7162,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;2.4178,-1.0115,0;1.8258,-1.8263,0;-4.0846,4.3596,0;6.0398,-7.8953,0;0,1,0;-4.7891,5.9419,0;4.6431,-8.1166,0;5.8185,-6.4985,0;.7437,-6.3598,0;-5.8072,4.5406,0;4.4217,-6.7199,0;-8.2342,6.304,0;5.2308,-7.3076,0;.9708,3.7544,0;.0891,4.9679,0;.3607,2.384,0;-1.4027,4.8111,0;-1.3007,-1.7643,0;-2.1429,4.6279,0;-1.8814,4.0407,0;-3.1006,2.3628,0;-3.7398,2.43,0;-2.5706,1.6949,0;-2.9639,2.2363,0;3.2708,-4.0651,0;3.2008,-4.7303,0;.8841,-3.7017,0;1.3309,-3.2029,0;-3.4507,5.1808,0;-2.8114,5.1137,0;-4.4083,2.9157,0;-4.6698,3.5029,0;-1.7189,1.4182,0;1.9465,-5.5364,0;2.8234,-3.2876,0;.7946,-4.5925,0;3.9065,-5.7276,0;3.3188,-6.5367,0;-6.3223,5.5329,0;-6.9101,4.7239,0;-7.1313,6.1207,0;-7.7191,5.3117,0;6.4966,-7.6919,0;5.9876,-8.3926,0;.433,1.25,0;.2547,-6.464,0;
Duplicates	CHEMBL5193236
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193236.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193236.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193236.sdf