CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190183 (2532356)

Formula C₁₆H₂₁N₇O₄S₂

MW 439.51

InChIKey RFDHMTHFEKUKQV-VRGMUVNCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.09

logP 2.3236

PSA 194.76

MR 106.696

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.0394

PM7_Total_Energy_ev -5084.63907

PM7_Electronic_Energy_ev -40101.20547

PM7_Dipole_Debye 3.75933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 421.74

PM7_COSMO_Volue_cubic_ang 473.65

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 3.0352517488843325

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

SMILES c1cc(sc1)CCNc2c3c(ncn2)n(nn3)C4CC(C(C4)O)COS(=O)(=O)N

Canonical_SMILES O[C@H]1C[C@@H](C[C@H]1COS(=O)(=O)N)n1nnc2c1ncnc2NCCc1cccs1

InChI 1/C16H21N7O4S2/c17-29(25,26)27-8-10-6-11(7-13(10)24)23-16-14(21-22-23)15(19-9-20-16)18-4-3-12-2-1-5-28-12/h1-2,5,9-11,13,24H,3-4,6-8H2,(H2,17,25,26)(H,18,19,20)/f/h18H,17H2

InChI_3D 1S/C16H21N7O4S2/c17-29(25,26)27-8-10-6-11(7-13(10)24)23-16-14(21-22-23)15(19-9-20-16)18-4-3-12-2-1-5-28-12/h1-2,5,9-11,13,24H,3-4,6-8H2,(H2,17,25,26)(H,18,19,20)/t10-,11+,13-/m0/s1

AuxInfo 1/1/N:1,2,14,16,3,9,10,15,4,11,12,6,13,5,8,7,22,23,18,17,19,20,21,26,24,25,27,28,29/E:(25,26)/F:m/E:m/CRV:29.6/rA:50cCCCCCCCCCCCCCCCCNNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;d2;d5;s5;;;s9;s9s10;s10s11;s6;s11;s14;d4s7;s4d8;s5;d19;s7s12s20;;s8s16;;;s13;s15;s3s6;s22d24d25s27;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s22;s22;s23;s26;/rC:-4.1846,2.8369,0;-3.5135,2.0936,0;-3.6836,3.7022,0;-.868,-1.5137,0;.868,-.5079,0;-2.5981,2.5,0;.868,-1.515,0;;2.8662,-4.3588,0;1.3841,-3.7001,0;2.1968,-5.1036,0;2.3665,-3.4907,0;1.2839,-4.6953,0;-1.7321,2,0;3.6127,-6.1321,0;-.866,1.5,0;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;.7437,-6.3598,0;4.4217,-6.7199,0;-2.7041,3.499,0;5.2308,-7.3076,0;-4.6819,2.7846,0;-3.6173,1.6045,0;-3.8878,4.1586,0;-1.3007,-1.7643,0;3.2708,-4.0651,0;3.2008,-4.7303,0;.8841,-3.7017,0;1.3309,-3.2029,0;1.9465,-5.5364,0;2.8234,-3.2876,0;.7946,-4.5925,0;-1.4821,2.433,0;-1.9821,1.567,0;3.9065,-5.7276,0;3.3188,-6.5367,0;-.616,1.933,0;-1.116,1.067,0;6.4966,-7.6919,0;5.9876,-8.3926,0;.433,1.25,0;.2547,-6.464,0;

Duplicates CHEMBL5190183

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190183.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190183.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190183.sdf

Formula	C₁₆H₂₁N₇O₄S₂
MW	439.51
InChIKey	RFDHMTHFEKUKQV-VRGMUVNCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.09
logP	2.3236
PSA	194.76
MR	106.696
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.0394
PM7_Total_Energy_ev	-5084.63907
PM7_Electronic_Energy_ev	-40101.20547
PM7_Dipole_Debye	3.75933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	421.74
PM7_COSMO_Volue_cubic_ang	473.65
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	3.0352517488843325
OPENEYE_Name	[(1~{S},2~{S},4~{R})-2-hydroxy-4-[7-[2-(2-thienyl)ethylamino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]methyl sulfamate
SMILES	c1cc(sc1)CCNc2c3c(ncn2)n(nn3)C4CC(C(C4)O)COS(=O)(=O)N
Canonical_SMILES	O[C@H]1C[C@@H](C[C@H]1COS(=O)(=O)N)n1nnc2c1ncnc2NCCc1cccs1
InChI	1/C16H21N7O4S2/c17-29(25,26)27-8-10-6-11(7-13(10)24)23-16-14(21-22-23)15(19-9-20-16)18-4-3-12-2-1-5-28-12/h1-2,5,9-11,13,24H,3-4,6-8H2,(H2,17,25,26)(H,18,19,20)/f/h18H,17H2
InChI_3D	1S/C16H21N7O4S2/c17-29(25,26)27-8-10-6-11(7-13(10)24)23-16-14(21-22-23)15(19-9-20-16)18-4-3-12-2-1-5-28-12/h1-2,5,9-11,13,24H,3-4,6-8H2,(H2,17,25,26)(H,18,19,20)/t10-,11+,13-/m0/s1
AuxInfo	1/1/N:1,2,14,16,3,9,10,15,4,11,12,6,13,5,8,7,22,23,18,17,19,20,21,26,24,25,27,28,29/E:(25,26)/F:m/E:m/CRV:29.6/rA:50cCCCCCCCCCCCCCCCCNNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;d2;d5;s5;;;s9;s9s10;s10s11;s6;s11;s14;d4s7;s4d8;s5;d19;s7s12s20;;s8s16;;;s13;s15;s3s6;s22d24d25s27;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s22;s22;s23;s26;/rC:-4.1846,2.8369,0;-3.5135,2.0936,0;-3.6836,3.7022,0;-.868,-1.5137,0;.868,-.5079,0;-2.5981,2.5,0;.868,-1.515,0;;2.8662,-4.3588,0;1.3841,-3.7001,0;2.1968,-5.1036,0;2.3665,-3.4907,0;1.2839,-4.6953,0;-1.7321,2,0;3.6127,-6.1321,0;-.866,1.5,0;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;.7437,-6.3598,0;4.4217,-6.7199,0;-2.7041,3.499,0;5.2308,-7.3076,0;-4.6819,2.7846,0;-3.6173,1.6045,0;-3.8878,4.1586,0;-1.3007,-1.7643,0;3.2708,-4.0651,0;3.2008,-4.7303,0;.8841,-3.7017,0;1.3309,-3.2029,0;1.9465,-5.5364,0;2.8234,-3.2876,0;.7946,-4.5925,0;-1.4821,2.433,0;-1.9821,1.567,0;3.9065,-5.7276,0;3.3188,-6.5367,0;-.616,1.933,0;-1.116,1.067,0;6.4966,-7.6919,0;5.9876,-8.3926,0;.433,1.25,0;.2547,-6.464,0;
Duplicates	CHEMBL5190183
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190183.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190183.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190183.sdf