CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192493 (2534878)

Formula C₁₉H₂₃N₇O₅S

MW 461.49

InChIKey LBCALMGKWJHMBW-JBTVVEHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.67

logP 1.6777

PSA 186.75

MR 112.833

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.94521

PM7_Total_Energy_ev -5598.76302

PM7_Electronic_Energy_ev -46427.9376

PM7_Dipole_Debye 3.60795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 440.33

PM7_COSMO_Volue_cubic_ang 503.2

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -5.0645

PM7_Electronigativity_ev 5.0645

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 3.089143713115741

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

SMILES c1ccc2c(c1)CC(C2Nc3c4c(ncn3)n(nn4)C5CC(C(C5)O)COS(=O)(=O)N)O

Canonical_SMILES O[C@H]1C[C@@H](C[C@H]1COS(=O)(=O)N)n1nnc2c1ncnc2N[C@H]1[C@@H](O)Cc2c1cccc2

InChI 1/C19H23N7O5S/c20-32(29,30)31-8-11-5-12(7-14(11)27)26-19-17(24-25-26)18(21-9-22-19)23-16-13-4-2-1-3-10(13)6-15(16)28/h1-4,9,11-12,14-16,27-28H,5-8H2,(H2,20,29,30)(H,21,22,23)/f/h23H,20H2

InChI_3D 1S/C19H23N7O5S/c20-32(29,30)31-8-11-5-12(7-14(11)27)26-19-17(24-25-26)18(21-9-22-19)23-16-13-4-2-1-3-10(13)6-15(16)28/h1-4,9,11-12,14-16,27-28H,5-8H2,(H2,20,29,30)(H,21,22,23)/t11-,12+,14-,15-,16+/m0/s1

AuxInfo 1/1/N:1,2,3,4,12,11,13,19,5,6,15,16,7,18,17,14,8,10,9,25,21,20,26,22,23,24,30,29,27,28,31,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:55cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;s6;;;s7;s12;s12s13;s11s14;s13s15;s15;d5s9;s5d10;s8;d22;s9s16s23;;s10s14;;;s17;s18;s19;s25d27d28s31;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s25;s25;s26;s29;s30;/rC:-4.2094,3.1933,0;-4.2094,2.1875,0;-3.3414,3.7012,0;-3.3413,1.6896,0;-.868,-1.5137,0;-2.4734,3.1934,0;-2.4734,2.1863,0;.868,-.5079,0;.868,-1.515,0;;-1.5156,3.5044,0;2.8662,-4.3588,0;1.3841,-3.7001,0;-1.5155,1.875,0;2.1968,-5.1036,0;2.3665,-3.4907,0;-.9236,2.6898,0;1.2839,-4.6953,0;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;6.0398,-7.8953,0;0,1,0;4.6431,-8.1166,0;5.8185,-6.4985,0;.3768,3.861,0;.7437,-6.3598,0;4.4217,-6.7199,0;5.2308,-7.3076,0;-4.6431,3.442,0;-4.642,1.9369,0;-3.3414,4.2012,0;-3.3416,1.1896,0;-1.3007,-1.7643,0;-1.7189,3.9612,0;-1.0826,3.7544,0;3.2708,-4.0651,0;3.2008,-4.7303,0;.8841,-3.7017,0;1.3309,-3.2029,0;-1.7189,1.4182,0;1.9465,-5.5364,0;2.8234,-3.2876,0;-.552,2.3553,0;.7946,-4.5925,0;3.9065,-5.7276,0;3.3188,-6.5367,0;6.4966,-7.6919,0;5.9876,-8.3926,0;.433,1.25,0;.8523,3.7065,0;.2547,-6.464,0;

Duplicates CHEMBL5192493

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192493.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192493.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192493.sdf

Formula	C₁₉H₂₃N₇O₅S
MW	461.49
InChIKey	LBCALMGKWJHMBW-JBTVVEHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.67
logP	1.6777
PSA	186.75
MR	112.833
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.94521
PM7_Total_Energy_ev	-5598.76302
PM7_Electronic_Energy_ev	-46427.9376
PM7_Dipole_Debye	3.60795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	440.33
PM7_COSMO_Volue_cubic_ang	503.2
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-5.0645
PM7_Electronigativity_ev	5.0645
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	3.089143713115741
OPENEYE_Name	[(1~{S},2~{S},4~{R})-2-hydroxy-4-[7-[[(1~{R},2~{S})-2-hydroxyindan-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]methyl sulfamate
SMILES	c1ccc2c(c1)CC(C2Nc3c4c(ncn3)n(nn4)C5CC(C(C5)O)COS(=O)(=O)N)O
Canonical_SMILES	O[C@H]1C[C@@H](C[C@H]1COS(=O)(=O)N)n1nnc2c1ncnc2N[C@H]1[C@@H](O)Cc2c1cccc2
InChI	1/C19H23N7O5S/c20-32(29,30)31-8-11-5-12(7-14(11)27)26-19-17(24-25-26)18(21-9-22-19)23-16-13-4-2-1-3-10(13)6-15(16)28/h1-4,9,11-12,14-16,27-28H,5-8H2,(H2,20,29,30)(H,21,22,23)/f/h23H,20H2
InChI_3D	1S/C19H23N7O5S/c20-32(29,30)31-8-11-5-12(7-14(11)27)26-19-17(24-25-26)18(21-9-22-19)23-16-13-4-2-1-3-10(13)6-15(16)28/h1-4,9,11-12,14-16,27-28H,5-8H2,(H2,20,29,30)(H,21,22,23)/t11-,12+,14-,15-,16+/m0/s1
AuxInfo	1/1/N:1,2,3,4,12,11,13,19,5,6,15,16,7,18,17,14,8,10,9,25,21,20,26,22,23,24,30,29,27,28,31,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:55cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;s6;;;s7;s12;s12s13;s11s14;s13s15;s15;d5s9;s5d10;s8;d22;s9s16s23;;s10s14;;;s17;s18;s19;s25d27d28s31;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s25;s25;s26;s29;s30;/rC:-4.2094,3.1933,0;-4.2094,2.1875,0;-3.3414,3.7012,0;-3.3413,1.6896,0;-.868,-1.5137,0;-2.4734,3.1934,0;-2.4734,2.1863,0;.868,-.5079,0;.868,-1.515,0;;-1.5156,3.5044,0;2.8662,-4.3588,0;1.3841,-3.7001,0;-1.5155,1.875,0;2.1968,-5.1036,0;2.3665,-3.4907,0;-.9236,2.6898,0;1.2839,-4.6953,0;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;6.0398,-7.8953,0;0,1,0;4.6431,-8.1166,0;5.8185,-6.4985,0;.3768,3.861,0;.7437,-6.3598,0;4.4217,-6.7199,0;5.2308,-7.3076,0;-4.6431,3.442,0;-4.642,1.9369,0;-3.3414,4.2012,0;-3.3416,1.1896,0;-1.3007,-1.7643,0;-1.7189,3.9612,0;-1.0826,3.7544,0;3.2708,-4.0651,0;3.2008,-4.7303,0;.8841,-3.7017,0;1.3309,-3.2029,0;-1.7189,1.4182,0;1.9465,-5.5364,0;2.8234,-3.2876,0;-.552,2.3553,0;.7946,-4.5925,0;3.9065,-5.7276,0;3.3188,-6.5367,0;6.4966,-7.6919,0;5.9876,-8.3926,0;.433,1.25,0;.8523,3.7065,0;.2547,-6.464,0;
Duplicates	CHEMBL5192493
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192493.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192493.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192493.sdf