CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199010 (2541958)

Formula C₁₅H₂₃N₇O₄S

MW 397.45

InChIKey QUYLQLQTKBKFKQ-KMRUDUCGNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

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 0.22

logP 1.962

PSA 166.52

MR 96.6389

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.7169

PM7_Total_Energy_ev -4812.81699

PM7_Electronic_Energy_ev -37772.20484

PM7_Dipole_Debye 4.22522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 390.36

PM7_COSMO_Volue_cubic_ang 439.24

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -4.9845

PM7_Electronigativity_ev 4.9845

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 2.9995460883737777

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

SMILES c1nc2c(c(n1)NC3CCCC3)nnn2C4CC(C(C4)O)COS(=O)(=O)N

Canonical_SMILES O[C@H]1C[C@@H](C[C@H]1COS(=O)(=O)N)n1nnc2c1ncnc2NC1CCCC1

InChI 1/C15H23N7O4S/c16-27(24,25)26-7-9-5-11(6-12(9)23)22-15-13(20-21-22)14(17-8-18-15)19-10-3-1-2-4-10/h8-12,23H,1-7H2,(H2,16,24,25)(H,17,18,19)/f/h19H,16H2

InChI_3D 1S/C15H23N7O4S/c16-27(24,25)26-7-9-5-11(6-12(9)23)22-15-13(20-21-22)14(17-8-18-15)19-10-3-1-2-4-10/h8-12,23H,1-7H2,(H2,16,24,25)(H,17,18,19)/t9-,11+,12-/m0/s1

AuxInfo 1/1/N:5,6,7,8,9,10,15,1,11,13,12,14,2,4,3,21,17,16,22,18,19,20,25,23,24,26,27/E:(1,2)(3,4)(24,25)/F:m/E:m/CRV:27.6/rA:50cCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s5;s5;s6;;;s9;s9s10;s7s8;s10s11;s11;d1s3;s1d4;s2;d18;s3s12s19;;s4s13;;;s14;s15;s21d23d24s26;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s21;s21;s22;s25;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;-1.5152,3.4926,0;-2.4683,3.1847,0;-.9261,2.6828,0;-2.4681,2.1802,0;2.8662,-4.3588,0;1.3841,-3.7001,0;2.1968,-5.1036,0;2.3665,-3.4907,0;-1.5155,1.875,0;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;.7437,-6.3598,0;4.4217,-6.7199,0;5.2308,-7.3076,0;-1.3007,-1.7643,0;-1.7182,3.9496,0;-1.0822,3.7426,0;-2.9656,3.1326,0;-2.5718,3.6739,0;-.5544,3.0173,0;-.5549,2.3479,0;-2.5707,1.6909,0;-2.9654,2.2317,0;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;-1.718,1.4178,0;.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;.2547,-6.464,0;

Duplicates CHEMBL5199010

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199010.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199010.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199010.sdf

Formula	C₁₅H₂₃N₇O₄S
MW	397.45
InChIKey	QUYLQLQTKBKFKQ-KMRUDUCGNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
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	0.22
logP	1.962
PSA	166.52
MR	96.6389
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.7169
PM7_Total_Energy_ev	-4812.81699
PM7_Electronic_Energy_ev	-37772.20484
PM7_Dipole_Debye	4.22522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	390.36
PM7_COSMO_Volue_cubic_ang	439.24
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-4.9845
PM7_Electronigativity_ev	4.9845
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	2.9995460883737777
OPENEYE_Name	[(1~{S},2~{S},4~{R})-4-[7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-hydroxy-cyclopentyl]methyl sulfamate
SMILES	c1nc2c(c(n1)NC3CCCC3)nnn2C4CC(C(C4)O)COS(=O)(=O)N
Canonical_SMILES	O[C@H]1C[C@@H](C[C@H]1COS(=O)(=O)N)n1nnc2c1ncnc2NC1CCCC1
InChI	1/C15H23N7O4S/c16-27(24,25)26-7-9-5-11(6-12(9)23)22-15-13(20-21-22)14(17-8-18-15)19-10-3-1-2-4-10/h8-12,23H,1-7H2,(H2,16,24,25)(H,17,18,19)/f/h19H,16H2
InChI_3D	1S/C15H23N7O4S/c16-27(24,25)26-7-9-5-11(6-12(9)23)22-15-13(20-21-22)14(17-8-18-15)19-10-3-1-2-4-10/h8-12,23H,1-7H2,(H2,16,24,25)(H,17,18,19)/t9-,11+,12-/m0/s1
AuxInfo	1/1/N:5,6,7,8,9,10,15,1,11,13,12,14,2,4,3,21,17,16,22,18,19,20,25,23,24,26,27/E:(1,2)(3,4)(24,25)/F:m/E:m/CRV:27.6/rA:50cCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s5;s5;s6;;;s9;s9s10;s7s8;s10s11;s11;d1s3;s1d4;s2;d18;s3s12s19;;s4s13;;;s14;s15;s21d23d24s26;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s21;s21;s22;s25;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;-1.5152,3.4926,0;-2.4683,3.1847,0;-.9261,2.6828,0;-2.4681,2.1802,0;2.8662,-4.3588,0;1.3841,-3.7001,0;2.1968,-5.1036,0;2.3665,-3.4907,0;-1.5155,1.875,0;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;.7437,-6.3598,0;4.4217,-6.7199,0;5.2308,-7.3076,0;-1.3007,-1.7643,0;-1.7182,3.9496,0;-1.0822,3.7426,0;-2.9656,3.1326,0;-2.5718,3.6739,0;-.5544,3.0173,0;-.5549,2.3479,0;-2.5707,1.6909,0;-2.9654,2.2317,0;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;-1.718,1.4178,0;.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;.2547,-6.464,0;
Duplicates	CHEMBL5199010
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199010.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199010.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199010.sdf