CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197178 (2540035)

Formula C₂₂H₂₉N₇O₆S

MW 519.57

InChIKey NNCHFJOACARWTJ-LPDQZMHHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 13

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.04

logP 2.3484

PSA 184.98

MR 128.262

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.85675

PM7_Total_Energy_ev -6342.92791

PM7_Electronic_Energy_ev -58716.41112

PM7_Dipole_Debye 2.67444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 484.22

PM7_COSMO_Volue_cubic_ang 590.2

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 2.9451969943380316

OPENEYE_Name [(1~{S},2~{S},4~{R})-2-hydroxy-4-[7-[[(1~{R},2~{S})-2-(2-methoxyethoxy)indan-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)OCCOC

Canonical_SMILES COCCO[C@H]1Cc2c([C@H]1Nc1ncnc3c1nnn3[C@@H]1C[C@H]([C@H](C1)O)COS(=O)(=O)N)cccc2

InChI 1/C22H29N7O6S/c1-33-6-7-34-18-9-13-4-2-3-5-16(13)19(18)26-21-20-22(25-12-24-21)29(28-27-20)15-8-14(17(30)10-15)11-35-36(23,31)32/h2-5,12,14-15,17-19,30H,6-11H2,1H3,(H2,23,31,32)(H,24,25,26)/f/h26H,23H2

InChI_3D 1S/C22H29N7O6S/c1-33-6-7-34-18-9-13-4-2-3-5-16(13)19(18)26-21-20-22(25-12-24-21)29(28-27-20)15-8-14(17(30)10-15)11-35-36(23,31)32/h2-5,12,14-15,17-19,30H,6-11H2,1H3,(H2,23,31,32)(H,24,25,26)/t14-,15+,17-,18-,19+/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,22,21,12,11,13,20,5,6,15,16,7,18,17,14,8,10,9,28,24,23,29,25,26,27,32,30,31,34,33,35,36/E:(31,32)/F:m/E:m/CRV:36.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;s6;;;s7;s12;s12s13;s11s14;s13s15;;s15;;s21;d5s9;s5d10;s8;d25;s9s16s26;;s10s14;;;s18;s17s21;s19s22;s20;s28d30d31s35;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s28;s28;s29;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;3.4413,5.6609,0;3.6127,-6.1321,0;1.2121,3.6533,0;1.9551,4.3225,0;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;.469,2.984,0;2.6982,4.9917,0;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;3.7759,5.2894,0;3.8128,5.9955,0;3.1067,6.0324,0;3.9065,-5.7276,0;3.3188,-6.5367,0;1.5467,3.2817,0;.8775,4.0248,0;1.6205,4.694,0;2.2898,3.9509,0;6.4966,-7.6919,0;5.9876,-8.3926,0;.433,1.25,0;.2547,-6.464,0;

Duplicates CHEMBL5197178

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197178.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197178.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197178.sdf

Formula	C₂₂H₂₉N₇O₆S
MW	519.57
InChIKey	NNCHFJOACARWTJ-LPDQZMHHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	13
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.04
logP	2.3484
PSA	184.98
MR	128.262
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.85675
PM7_Total_Energy_ev	-6342.92791
PM7_Electronic_Energy_ev	-58716.41112
PM7_Dipole_Debye	2.67444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	484.22
PM7_COSMO_Volue_cubic_ang	590.2
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	2.9451969943380316
OPENEYE_Name	[(1~{S},2~{S},4~{R})-2-hydroxy-4-[7-[[(1~{R},2~{S})-2-(2-methoxyethoxy)indan-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)OCCOC
Canonical_SMILES	COCCO[C@H]1Cc2c([C@H]1Nc1ncnc3c1nnn3[C@@H]1C[C@H]([C@H](C1)O)COS(=O)(=O)N)cccc2
InChI	1/C22H29N7O6S/c1-33-6-7-34-18-9-13-4-2-3-5-16(13)19(18)26-21-20-22(25-12-24-21)29(28-27-20)15-8-14(17(30)10-15)11-35-36(23,31)32/h2-5,12,14-15,17-19,30H,6-11H2,1H3,(H2,23,31,32)(H,24,25,26)/f/h26H,23H2
InChI_3D	1S/C22H29N7O6S/c1-33-6-7-34-18-9-13-4-2-3-5-16(13)19(18)26-21-20-22(25-12-24-21)29(28-27-20)15-8-14(17(30)10-15)11-35-36(23,31)32/h2-5,12,14-15,17-19,30H,6-11H2,1H3,(H2,23,31,32)(H,24,25,26)/t14-,15+,17-,18-,19+/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,22,21,12,11,13,20,5,6,15,16,7,18,17,14,8,10,9,28,24,23,29,25,26,27,32,30,31,34,33,35,36/E:(31,32)/F:m/E:m/CRV:36.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;s6;;;s7;s12;s12s13;s11s14;s13s15;;s15;;s21;d5s9;s5d10;s8;d25;s9s16s26;;s10s14;;;s18;s17s21;s19s22;s20;s28d30d31s35;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s28;s28;s29;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;3.4413,5.6609,0;3.6127,-6.1321,0;1.2121,3.6533,0;1.9551,4.3225,0;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;.469,2.984,0;2.6982,4.9917,0;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;3.7759,5.2894,0;3.8128,5.9955,0;3.1067,6.0324,0;3.9065,-5.7276,0;3.3188,-6.5367,0;1.5467,3.2817,0;.8775,4.0248,0;1.6205,4.694,0;2.2898,3.9509,0;6.4966,-7.6919,0;5.9876,-8.3926,0;.433,1.25,0;.2547,-6.464,0;
Duplicates	CHEMBL5197178
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197178.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197178.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197178.sdf