CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189807_p0 (2531931)

Formula C₂₁H₂₈N₈O₄S

MW 488.56

InChIKey HVYXBVYVVDINDV-JEXGTGQVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.32

logP 2.247

PSA 169.76

MR 124.181

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.06816

PM7_Total_Energy_ev -5802.72114

PM7_Electronic_Energy_ev -52115.51648

PM7_Dipole_Debye 3.80444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 463.76

PM7_COSMO_Volue_cubic_ang 550.46

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 2.8019203489074007

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

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

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

InChI 1/C21H28N8O4S/c1-28(2)16-8-12-5-3-4-6-15(12)18(16)25-20-19-21(24-11-23-20)29(27-26-19)14-7-13(17(30)9-14)10-33-34(22,31)32/h3-6,11,13-14,16-18,30H,7-10H2,1-2H3,(H2,22,31,32)(H,23,24,25)/f/h25H,22H2

InChI_3D 1S/C21H28N8O4S/c1-28(2)16-8-12-5-3-4-6-15(12)18(16)25-20-19-21(24-11-23-20)29(27-26-19)14-7-13(17(30)9-14)10-33-34(22,31)32/h3-6,11,13-14,16-18,30H,7-10H2,1-2H3,(H2,22,31,32)(H,23,24,25)/t13-,14+,16-,17-,18+/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,12,11,13,21,5,6,15,16,7,17,18,14,8,10,9,27,23,22,28,24,25,29,26,32,30,31,33,34/E:(1,2)(31,32)/F:m/E:m/CRV:34.6/rA:62cCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;s6;;;s7;s12;s12s13;s11s14;s13s15;;;s15;d5s9;s5d10;s8;d24;s9s16s25;;s10s14;s17s19s20;;;s18;s21;s27d30d31s33;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s27;s28;s32;/rC:-3.5599,2.8183,0;-3.5598,1.8125,0;-2.6919,3.3262,0;-2.6918,1.3146,0;-.868,-1.5137,0;-1.8239,2.8184,0;-1.8238,1.8113,0;.868,-.5079,0;.868,-1.515,0;;-.8661,3.1294,0;2.8662,-4.3588,0;1.3841,-3.7001,0;-.866,1.5,0;2.1968,-5.1036,0;2.3665,-3.4907,0;-.2741,2.3148,0;1.2839,-4.6953,0;.8183,4.4641,0;1.9774,3.177,0;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;1.0263,3.486,0;4.6431,-8.1166,0;5.8185,-6.4985,0;.7437,-6.3598,0;4.4217,-6.7199,0;5.2308,-7.3076,0;-3.9936,3.067,0;-3.9925,1.5619,0;-2.6919,3.8262,0;-2.6921,.8146,0;-1.3007,-1.7643,0;-1.0694,3.5862,0;-.4331,3.3794,0;3.2708,-4.0651,0;3.2008,-4.7303,0;.8841,-3.7017,0;1.3309,-3.2029,0;-1.0694,1.0432,0;1.9465,-5.5364,0;2.8234,-3.2876,0;.0975,1.9803,0;.7946,-4.5925,0;.3292,4.3601,0;1.3073,4.5681,0;.7143,4.9531,0;2.1319,3.6526,0;1.823,2.7015,0;2.453,3.0226,0;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 CHEMBL5189807_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189807_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189807_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189807_p0.sdf

Formula	C₂₁H₂₈N₈O₄S
MW	488.56
InChIKey	HVYXBVYVVDINDV-JEXGTGQVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.32
logP	2.247
PSA	169.76
MR	124.181
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.06816
PM7_Total_Energy_ev	-5802.72114
PM7_Electronic_Energy_ev	-52115.51648
PM7_Dipole_Debye	3.80444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	463.76
PM7_COSMO_Volue_cubic_ang	550.46
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	2.8019203489074007
OPENEYE_Name	[(1~{S},2~{S},4~{R})-4-[7-[[(1~{R},2~{S})-2-(dimethylamino)indan-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2-hydroxy-cyclopentyl]methyl sulfamate
SMILES	c1ccc2c(c1)CC(C2Nc3c4c(ncn3)n(nn4)C5CC(C(C5)O)COS(=O)(=O)N)N(C)C
Canonical_SMILES	O[C@H]1C[C@@H](C[C@H]1COS(=O)(=O)N)n1nnc2c1ncnc2N[C@H]1[C@H](Cc2c1cccc2)N(C)C
InChI	1/C21H28N8O4S/c1-28(2)16-8-12-5-3-4-6-15(12)18(16)25-20-19-21(24-11-23-20)29(27-26-19)14-7-13(17(30)9-14)10-33-34(22,31)32/h3-6,11,13-14,16-18,30H,7-10H2,1-2H3,(H2,22,31,32)(H,23,24,25)/f/h25H,22H2
InChI_3D	1S/C21H28N8O4S/c1-28(2)16-8-12-5-3-4-6-15(12)18(16)25-20-19-21(24-11-23-20)29(27-26-19)14-7-13(17(30)9-14)10-33-34(22,31)32/h3-6,11,13-14,16-18,30H,7-10H2,1-2H3,(H2,22,31,32)(H,23,24,25)/t13-,14+,16-,17-,18+/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,12,11,13,21,5,6,15,16,7,17,18,14,8,10,9,27,23,22,28,24,25,29,26,32,30,31,33,34/E:(1,2)(31,32)/F:m/E:m/CRV:34.6/rA:62cCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;s6;;;s7;s12;s12s13;s11s14;s13s15;;;s15;d5s9;s5d10;s8;d24;s9s16s25;;s10s14;s17s19s20;;;s18;s21;s27d30d31s33;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s27;s28;s32;/rC:-3.5599,2.8183,0;-3.5598,1.8125,0;-2.6919,3.3262,0;-2.6918,1.3146,0;-.868,-1.5137,0;-1.8239,2.8184,0;-1.8238,1.8113,0;.868,-.5079,0;.868,-1.515,0;;-.8661,3.1294,0;2.8662,-4.3588,0;1.3841,-3.7001,0;-.866,1.5,0;2.1968,-5.1036,0;2.3665,-3.4907,0;-.2741,2.3148,0;1.2839,-4.6953,0;.8183,4.4641,0;1.9774,3.177,0;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;1.0263,3.486,0;4.6431,-8.1166,0;5.8185,-6.4985,0;.7437,-6.3598,0;4.4217,-6.7199,0;5.2308,-7.3076,0;-3.9936,3.067,0;-3.9925,1.5619,0;-2.6919,3.8262,0;-2.6921,.8146,0;-1.3007,-1.7643,0;-1.0694,3.5862,0;-.4331,3.3794,0;3.2708,-4.0651,0;3.2008,-4.7303,0;.8841,-3.7017,0;1.3309,-3.2029,0;-1.0694,1.0432,0;1.9465,-5.5364,0;2.8234,-3.2876,0;.0975,1.9803,0;.7946,-4.5925,0;.3292,4.3601,0;1.3073,4.5681,0;.7143,4.9531,0;2.1319,3.6526,0;1.823,2.7015,0;2.453,3.0226,0;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	CHEMBL5189807_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189807_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189807_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189807_p0.sdf