CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197609 (2540488)

Formula C₁₈H₂₀N₈O₄S

MW 444.47

InChIKey GQADEQMFXLZAON-UQTXSIHNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.58

logP 2.4374

PSA 171.45

MR 110.997

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.82201

PM7_Total_Energy_ev -5324.35764

PM7_Electronic_Energy_ev -42915.06806

PM7_Dipole_Debye 2.38159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -1.293

PM7_COSMO_Area_square_ang 425.03

PM7_COSMO_Volue_cubic_ang 481.23

PM7_Electron_Affinity_ev 1.293

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 7.365

PM7_Global_Hardness_ev 3.6825

PM7_Global_Softness_ev 0.27155465037338766

PM7_Chemical_Potential_ev -4.9755

PM7_Electronigativity_ev 4.9755

PM7_Back_Donation_Energy_ev -0.920625

PM7_Electrophilicity_ev 3.3612491853360487

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

SMILES c1ccc2c(c1)ccn2Nc3c4c(ncn3)n(nn4)C5CC(C(C5)O)COS(=O)(=O)N

Canonical_SMILES O[C@H]1C[C@@H](C[C@H]1COS(=O)(=O)N)n1nnc2c1ncnc2Nn1ccc2c1cccc2

InChI 1/C18H20N8O4S/c19-31(28,29)30-9-12-7-13(8-15(12)27)26-18-16(22-24-26)17(20-10-21-18)23-25-6-5-11-3-1-2-4-14(11)25/h1-6,10,12-13,15,27H,7-9H2,(H2,19,28,29)(H,20,21,23)/f/h23H,19H2

InChI_3D 1S/C18H20N8O4S/c19-31(28,29)30-9-12-7-13(8-15(12)27)26-18-16(22-24-26)17(20-10-21-18)23-25-6-5-11-3-1-2-4-14(11)25/h1-6,10,12-13,15,27H,7-9H2,(H2,19,28,29)(H,20,21,23)/t12-,13+,15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,13,14,18,7,8,15,16,10,17,9,12,11,25,20,19,21,26,22,23,24,29,27,28,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:51cCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;;d4s8;d9;s9;;;s13;s13s14;s14s15;s15;d7s11;s7d12;s9;d21;s6s10;s11s16s22;;s12s23;;;s17;s18;s25d27d28s30;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s18;s18;s25;s25;s26;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;5.642,1.9416,0;1.736,-.0012,0;4.2973,3.4305,0;1.736,1.0058,0;5.2824,3.6399,0;3.981,2.4759,0;7.6485,6.1857,0;7.3124,4.5991,0;8.5163,5.6858,0;6.9033,5.5165,0;8.3067,4.708,0;9.2279,7.2846,0;5.9486,2.8941,0;4.6582,1.7325,0;3.7939,4.3027,0;4.4676,5.0512,0;2.6938,1.3169,0;5.3877,4.6415,0;10.4479,10.0253,0;3.0028,2.268,0;9.1276,9.5184,0;10.9548,8.7051,0;10.0472,4.5257,0;9.6346,8.1982,0;10.0412,9.1118,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;5.9771,1.5705,0;7.2771,6.5205,0;7.9423,6.5903,0;7.4179,4.1103,0;6.8371,4.4437,0;8.9917,5.531,0;6.6097,5.9212,0;8.3079,4.208,0;9.6847,7.0813,0;8.7711,7.4879,0;10.9451,10.0777,0;10.1539,10.4298,0;2.6682,2.6395,0;10.2507,4.069,0;

Duplicates CHEMBL5197609

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197609.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197609.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197609.sdf

Formula	C₁₈H₂₀N₈O₄S
MW	444.47
InChIKey	GQADEQMFXLZAON-UQTXSIHNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.58
logP	2.4374
PSA	171.45
MR	110.997
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.82201
PM7_Total_Energy_ev	-5324.35764
PM7_Electronic_Energy_ev	-42915.06806
PM7_Dipole_Debye	2.38159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-1.293
PM7_COSMO_Area_square_ang	425.03
PM7_COSMO_Volue_cubic_ang	481.23
PM7_Electron_Affinity_ev	1.293
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	7.365
PM7_Global_Hardness_ev	3.6825
PM7_Global_Softness_ev	0.27155465037338766
PM7_Chemical_Potential_ev	-4.9755
PM7_Electronigativity_ev	4.9755
PM7_Back_Donation_Energy_ev	-0.920625
PM7_Electrophilicity_ev	3.3612491853360487
OPENEYE_Name	[(1~{S},2~{S},4~{R})-2-hydroxy-4-[7-(indol-1-ylamino)triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]methyl sulfamate
SMILES	c1ccc2c(c1)ccn2Nc3c4c(ncn3)n(nn4)C5CC(C(C5)O)COS(=O)(=O)N
Canonical_SMILES	O[C@H]1C[C@@H](C[C@H]1COS(=O)(=O)N)n1nnc2c1ncnc2Nn1ccc2c1cccc2
InChI	1/C18H20N8O4S/c19-31(28,29)30-9-12-7-13(8-15(12)27)26-18-16(22-24-26)17(20-10-21-18)23-25-6-5-11-3-1-2-4-14(11)25/h1-6,10,12-13,15,27H,7-9H2,(H2,19,28,29)(H,20,21,23)/f/h23H,19H2
InChI_3D	1S/C18H20N8O4S/c19-31(28,29)30-9-12-7-13(8-15(12)27)26-18-16(22-24-26)17(20-10-21-18)23-25-6-5-11-3-1-2-4-14(11)25/h1-6,10,12-13,15,27H,7-9H2,(H2,19,28,29)(H,20,21,23)/t12-,13+,15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,13,14,18,7,8,15,16,10,17,9,12,11,25,20,19,21,26,22,23,24,29,27,28,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:51cCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;;d4s8;d9;s9;;;s13;s13s14;s14s15;s15;d7s11;s7d12;s9;d21;s6s10;s11s16s22;;s12s23;;;s17;s18;s25d27d28s30;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s18;s18;s25;s25;s26;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;5.642,1.9416,0;1.736,-.0012,0;4.2973,3.4305,0;1.736,1.0058,0;5.2824,3.6399,0;3.981,2.4759,0;7.6485,6.1857,0;7.3124,4.5991,0;8.5163,5.6858,0;6.9033,5.5165,0;8.3067,4.708,0;9.2279,7.2846,0;5.9486,2.8941,0;4.6582,1.7325,0;3.7939,4.3027,0;4.4676,5.0512,0;2.6938,1.3169,0;5.3877,4.6415,0;10.4479,10.0253,0;3.0028,2.268,0;9.1276,9.5184,0;10.9548,8.7051,0;10.0472,4.5257,0;9.6346,8.1982,0;10.0412,9.1118,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;5.9771,1.5705,0;7.2771,6.5205,0;7.9423,6.5903,0;7.4179,4.1103,0;6.8371,4.4437,0;8.9917,5.531,0;6.6097,5.9212,0;8.3079,4.208,0;9.6847,7.0813,0;8.7711,7.4879,0;10.9451,10.0777,0;10.1539,10.4298,0;2.6682,2.6395,0;10.2507,4.069,0;
Duplicates	CHEMBL5197609
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197609.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197609.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197609.sdf