CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188530 (2530517)

Formula C₂₆H₃₄N₈O₆S

MW 586.66

InChIKey LVTJAGGEPATBEL-PUPUGPOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 14

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.3

logP 2.6089

PSA 196.06

MR 151.185

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.99277

PM7_Total_Energy_ev -7088.60507

PM7_Electronic_Energy_ev -67622.33308

PM7_Dipole_Debye 5.50789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 556.65

PM7_COSMO_Volue_cubic_ang 653.36

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -5.094

PM7_Electronigativity_ev 5.094

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 3.127119305856833

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

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

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

InChI 1/C26H34N8O6S/c1-39-14-22(36)33-8-6-26(7-9-33)12-20(18-4-2-3-5-19(18)26)30-24-23-25(29-15-28-24)34(32-31-23)17-10-16(21(35)11-17)13-40-41(27,37)38/h2-5,15-17,20-21,35H,6-14H2,1H3,(H2,27,37,38)(H,28,29,30)/f/h30H,27H2

InChI_3D 1S/C26H34N8O6S/c1-39-14-22(36)33-8-6-26(7-9-33)12-20(18-4-2-3-5-19(18)26)30-24-23-25(29-15-28-24)34(32-31-23)17-10-16(21(35)11-17)13-40-41(27,37)38/h2-5,15-17,20-21,35H,6-14H2,1H3,(H2,27,37,38)(H,28,29,30)/t16-,17+,20-,21-/m0/s1

AuxInfo 1/1/N:24,1,2,3,4,12,13,17,18,15,16,14,26,25,5,20,21,6,7,19,22,11,8,10,9,23,33,28,27,34,29,30,32,31,38,35,36,37,39,40,41/E:(6,7)(8,9)(37,38)/F:m/E:m/CRV:41.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;;;;;;;s12;s13;s6s14;s15;s15s16;s16s20;s7s12s13s14;;s11;s20;d5s9;s5d10;s8;d29;s9s21s30;s11s17s18;;s10s19;d11;;;s22;s24s25;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;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;-4.5801,7.9309,0;-4.7891,5.9419,0;3.6127,-6.1321,0;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;-5.8072,4.5406,0;4.6431,-8.1166,0;5.8185,-6.4985,0;.7437,-6.3598,0;-4.6846,6.9364,0;4.4217,-6.7199,0;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;-5.0773,7.9832,0;-4.0828,7.8787,0;-4.5278,8.4282,0;-5.2864,5.9942,0;-4.2919,5.8896,0;3.9065,-5.7276,0;3.3188,-6.5367,0;6.4966,-7.6919,0;5.9876,-8.3926,0;.433,1.25,0;.2547,-6.464,0;

Duplicates CHEMBL5188530

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188530.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188530.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188530.sdf

Formula	C₂₆H₃₄N₈O₆S
MW	586.66
InChIKey	LVTJAGGEPATBEL-PUPUGPOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	14
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.3
logP	2.6089
PSA	196.06
MR	151.185
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.99277
PM7_Total_Energy_ev	-7088.60507
PM7_Electronic_Energy_ev	-67622.33308
PM7_Dipole_Debye	5.50789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	556.65
PM7_COSMO_Volue_cubic_ang	653.36
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-5.094
PM7_Electronigativity_ev	5.094
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	3.127119305856833
OPENEYE_Name	[(1~{S},2~{S},4~{R})-2-hydroxy-4-[7-[[(1~{S})-1'-(2-methoxyacetyl)spiro[indane-3,4'-piperidine]-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]methyl sulfamate
SMILES	c1ccc2c(c1)C(CC23CCN(CC3)C(=O)COC)Nc4c5c(ncn4)n(nn5)C6CC(C(C6)O)COS(=O)(=O)N
Canonical_SMILES	COCC(=O)N1CCC2(CC1)C[C@@H](c1c2cccc1)Nc1ncnc2c1nnn2[C@@H]1C[C@H]([C@H](C1)O)COS(=O)(=O)N
InChI	1/C26H34N8O6S/c1-39-14-22(36)33-8-6-26(7-9-33)12-20(18-4-2-3-5-19(18)26)30-24-23-25(29-15-28-24)34(32-31-23)17-10-16(21(35)11-17)13-40-41(27,37)38/h2-5,15-17,20-21,35H,6-14H2,1H3,(H2,27,37,38)(H,28,29,30)/f/h30H,27H2
InChI_3D	1S/C26H34N8O6S/c1-39-14-22(36)33-8-6-26(7-9-33)12-20(18-4-2-3-5-19(18)26)30-24-23-25(29-15-28-24)34(32-31-23)17-10-16(21(35)11-17)13-40-41(27,37)38/h2-5,15-17,20-21,35H,6-14H2,1H3,(H2,27,37,38)(H,28,29,30)/t16-,17+,20-,21-/m0/s1
AuxInfo	1/1/N:24,1,2,3,4,12,13,17,18,15,16,14,26,25,5,20,21,6,7,19,22,11,8,10,9,23,33,28,27,34,29,30,32,31,38,35,36,37,39,40,41/E:(6,7)(8,9)(37,38)/F:m/E:m/CRV:41.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;;;;;;;s12;s13;s6s14;s15;s15s16;s16s20;s7s12s13s14;;s11;s20;d5s9;s5d10;s8;d29;s9s21s30;s11s17s18;;s10s19;d11;;;s22;s24s25;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;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;-4.5801,7.9309,0;-4.7891,5.9419,0;3.6127,-6.1321,0;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;-5.8072,4.5406,0;4.6431,-8.1166,0;5.8185,-6.4985,0;.7437,-6.3598,0;-4.6846,6.9364,0;4.4217,-6.7199,0;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;-5.0773,7.9832,0;-4.0828,7.8787,0;-4.5278,8.4282,0;-5.2864,5.9942,0;-4.2919,5.8896,0;3.9065,-5.7276,0;3.3188,-6.5367,0;6.4966,-7.6919,0;5.9876,-8.3926,0;.433,1.25,0;.2547,-6.464,0;
Duplicates	CHEMBL5188530
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188530.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188530.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188530.sdf