CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196923 (2539770)

Formula C₁₇H₂₂N₄O₆

MW 378.38

InChIKey STHHSJSWAUNCOX-VUEOKQGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.08

logP -0.7985

PSA 160.82

MR 91.2921

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.23039

PM7_Total_Energy_ev -4899.92391

PM7_Electronic_Energy_ev -38448.11058

PM7_Dipole_Debye 4.78363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.409

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 376.02

PM7_COSMO_Volue_cubic_ang 432.35

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 9.409

PM7_Energy_Gap_ev 8.643

PM7_Global_Hardness_ev 4.3215

PM7_Global_Softness_ev 0.23140113386555594

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -1.080375

PM7_Electrophilicity_ev 2.994638001851209

OPENEYE_Name 5-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-~{N}-[(1~{S},2~{R})-2-hydroxy-1-methyl-2-phenyl-ethyl]-2~{H}-triazole-4-carboxamide

SMILES c1ccc(cc1)C(C(C)NC(=O)c2c(n[nH]n2)C3C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]nc1C(=O)N[C@H]([C@@H](c1ccccc1)O)C

InChI 1/C17H22N4O6/c1-8(13(23)9-5-3-2-4-6-9)18-17(26)12-11(19-21-20-12)16-15(25)14(24)10(7-22)27-16/h2-6,8,10,13-16,22-25H,7H2,1H3,(H,18,26)(H,19,20,21)/f/h18,21H

InChI_3D 1S/C17H22N4O6/c1-8(13(23)9-5-3-2-4-6-9)18-17(26)12-11(19-21-20-12)16-15(25)14(24)10(7-22)27-16/h2-6,8,10,13-16,22-25H,7H2,1H3,(H,18,26)(H,19,20,21)/t8-,10+,13-,14+,15+,16-/m0/s1

AuxInfo 1/1/N:14,1,2,3,4,5,15,17,6,13,8,7,16,12,11,10,9,21,19,18,20,26,27,25,24,22,23/E:(3,4)(5,6)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s10;s11;s12;;s13;s6;s14s16;d7;d8;s18s19;s9s17;d9;s10s13;s11;s12;s15;s16;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s17;s20;s21;s24;s25;s26;s27;/rC:2.4692,-4.8921,0;1.5563,-5.3003,0;2.578,-3.898,0;.7439,-4.7084,0;1.7655,-3.3061,0;.8443,-3.7083,0;;-.3065,.9518,0;-.5888,-.8082,0;-1.9711,1.4919,0;-1.5629,2.4047,0;-2.3078,3.0741,0;-3.1759,2.5745,0;-1.5804,-1.9417,0;-4.8403,2.0338,0;.0361,-3.1194,0;-.7722,-2.5306,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-2.9664,1.592,0;-.5345,3.8206,0;-3.3356,4.4905,0;-5.7914,1.7249,0;-.5528,-3.9277,0;2.8734,-5.1865,0;1.5041,-5.7975,0;3.0353,-3.6959,0;.2874,-4.9125,0;1.8199,-2.809,0;-2.0738,1.0026,0;-1.1301,2.1544,0;-1.9363,3.4087,0;-3.3789,3.0315,0;-1.8748,-2.3458,0;-1.286,-1.5376,0;-1.9845,-1.6473,0;-4.6858,1.5583,0;-4.9948,2.5094,0;.3305,-2.7153,0;-1.0666,-2.9347,0;1.789,1.1056,0;.3139,-1.7752,0;-.0372,3.7684,0;-3.132,4.9471,0;-5.8953,1.2358,0;-1.0499,-3.8747,0;

Duplicates CHEMBL5196923

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196923.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196923.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196923.sdf

Formula	C₁₇H₂₂N₄O₆
MW	378.38
InChIKey	STHHSJSWAUNCOX-VUEOKQGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.08
logP	-0.7985
PSA	160.82
MR	91.2921
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.23039
PM7_Total_Energy_ev	-4899.92391
PM7_Electronic_Energy_ev	-38448.11058
PM7_Dipole_Debye	4.78363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.409
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	376.02
PM7_COSMO_Volue_cubic_ang	432.35
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	9.409
PM7_Energy_Gap_ev	8.643
PM7_Global_Hardness_ev	4.3215
PM7_Global_Softness_ev	0.23140113386555594
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-1.080375
PM7_Electrophilicity_ev	2.994638001851209
OPENEYE_Name	5-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-~{N}-[(1~{S},2~{R})-2-hydroxy-1-methyl-2-phenyl-ethyl]-2~{H}-triazole-4-carboxamide
SMILES	c1ccc(cc1)C(C(C)NC(=O)c2c(n[nH]n2)C3C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]nc1C(=O)N[C@H]([C@@H](c1ccccc1)O)C
InChI	1/C17H22N4O6/c1-8(13(23)9-5-3-2-4-6-9)18-17(26)12-11(19-21-20-12)16-15(25)14(24)10(7-22)27-16/h2-6,8,10,13-16,22-25H,7H2,1H3,(H,18,26)(H,19,20,21)/f/h18,21H
InChI_3D	1S/C17H22N4O6/c1-8(13(23)9-5-3-2-4-6-9)18-17(26)12-11(19-21-20-12)16-15(25)14(24)10(7-22)27-16/h2-6,8,10,13-16,22-25H,7H2,1H3,(H,18,26)(H,19,20,21)/t8-,10+,13-,14+,15+,16-/m0/s1
AuxInfo	1/1/N:14,1,2,3,4,5,15,17,6,13,8,7,16,12,11,10,9,21,19,18,20,26,27,25,24,22,23/E:(3,4)(5,6)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s10;s11;s12;;s13;s6;s14s16;d7;d8;s18s19;s9s17;d9;s10s13;s11;s12;s15;s16;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s17;s20;s21;s24;s25;s26;s27;/rC:2.4692,-4.8921,0;1.5563,-5.3003,0;2.578,-3.898,0;.7439,-4.7084,0;1.7655,-3.3061,0;.8443,-3.7083,0;;-.3065,.9518,0;-.5888,-.8082,0;-1.9711,1.4919,0;-1.5629,2.4047,0;-2.3078,3.0741,0;-3.1759,2.5745,0;-1.5804,-1.9417,0;-4.8403,2.0338,0;.0361,-3.1194,0;-.7722,-2.5306,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-2.9664,1.592,0;-.5345,3.8206,0;-3.3356,4.4905,0;-5.7914,1.7249,0;-.5528,-3.9277,0;2.8734,-5.1865,0;1.5041,-5.7975,0;3.0353,-3.6959,0;.2874,-4.9125,0;1.8199,-2.809,0;-2.0738,1.0026,0;-1.1301,2.1544,0;-1.9363,3.4087,0;-3.3789,3.0315,0;-1.8748,-2.3458,0;-1.286,-1.5376,0;-1.9845,-1.6473,0;-4.6858,1.5583,0;-4.9948,2.5094,0;.3305,-2.7153,0;-1.0666,-2.9347,0;1.789,1.1056,0;.3139,-1.7752,0;-.0372,3.7684,0;-3.132,4.9471,0;-5.8953,1.2358,0;-1.0499,-3.8747,0;
Duplicates	CHEMBL5196923
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196923.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196923.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196923.sdf