CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198493 (2541415)

Formula C₁₇H₂₂N₄O₈

MW 410.38

InChIKey GGAVRUPUSWDSSV-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.35

logP -2.3392

PSA 179.42

MR 95.3907

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.36912

PM7_Total_Energy_ev -5490.31107

PM7_Electronic_Energy_ev -42175.32107

PM7_Dipole_Debye 3.17985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 405.9

PM7_COSMO_Volue_cubic_ang 458.27

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -4.565

PM7_Electronigativity_ev 4.565

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 2.5475825183374083

OPENEYE_Name 2-[4-(hydroxymethyl)triazol-1-yl]-~{N}-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetamide

SMILES c1cc(ccc1NC(=O)Cn2cc(nn2)CO)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)NC(=O)Cn2nnc(c2)CO)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C17H22N4O8/c22-7-10-5-21(20-19-10)6-13(24)18-9-1-3-11(4-2-9)28-17-16(27)15(26)14(25)12(8-23)29-17/h1-5,12,14-17,22-23,25-27H,6-8H2,(H,18,24)/f/h18H

InChI_3D 1S/C17H22N4O8/c22-7-10-5-21(20-19-10)6-13(24)18-9-1-3-11(4-2-9)28-17-16(27)15(26)14(25)12(8-23)29-17/h1-5,12,14-17,22-23,25-27H,6-8H2,(H,18,24)/t12-,14+,15+,16-,17-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,16,15,17,6,8,7,13,9,11,10,12,14,21,18,19,20,27,28,22,25,24,26,29,23/E:(1,2)(3,4)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;s10;s10;s11;s12;s8;s9;s13;s8;d18;s5s16s19;s6s9;d9;s13s14;s10;s11;s12;s15;s17;s7s14;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s21;s24;s25;s26;s27;s28;/rC:-.9323,4.5856,0;.8027,4.5883,0;-.9339,5.5908,0;.8011,5.5935,0;;-.0641,4.0895,0;-.0671,6.0999,0;.3065,-.9518,0;.8042,2.5908,0;-2.2708,8.7065,0;-1.6344,9.4779,0;-1.9263,7.7677,0;-.6435,9.3088,0;-.9355,7.5985,0;-.2823,-1.76,0;.8058,1.5908,0;1.077,9.6289,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.0625,3.0895,0;1.6695,3.0921,0;-.289,8.3682,0;-3.7824,7.8247,0;-3.1564,10.3417,0;-1.9218,6.7677,0;-.8712,-2.5683,0;2.0601,9.8118,0;-.0687,7.0999,0;-1.3646,4.3344,0;1.2357,4.3383,0;-1.368,5.8389,0;1.2345,5.8429,0;-.4756,.1543,0;-2.5946,9.0875,0;-1.4664,9.9489,0;-2.4184,7.6791,0;-.6472,9.8088,0;-1.1048,7.1281,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3058,1.5916,0;.3058,1.59,0;.9855,10.1204,0;1.1684,9.1373,0;-.4952,2.8388,0;-4.2165,8.0728,0;-3.1601,10.8417,0;-2.3537,6.5158,0;-.6684,-3.0253,0;2.2267,10.2832,0;

Duplicates CHEMBL5198493

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198493.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198493.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198493.sdf

Formula	C₁₇H₂₂N₄O₈
MW	410.38
InChIKey	GGAVRUPUSWDSSV-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.35
logP	-2.3392
PSA	179.42
MR	95.3907
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.36912
PM7_Total_Energy_ev	-5490.31107
PM7_Electronic_Energy_ev	-42175.32107
PM7_Dipole_Debye	3.17985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	405.9
PM7_COSMO_Volue_cubic_ang	458.27
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-4.565
PM7_Electronigativity_ev	4.565
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	2.5475825183374083
OPENEYE_Name	2-[4-(hydroxymethyl)triazol-1-yl]-~{N}-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetamide
SMILES	c1cc(ccc1NC(=O)Cn2cc(nn2)CO)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)NC(=O)Cn2nnc(c2)CO)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C17H22N4O8/c22-7-10-5-21(20-19-10)6-13(24)18-9-1-3-11(4-2-9)28-17-16(27)15(26)14(25)12(8-23)29-17/h1-5,12,14-17,22-23,25-27H,6-8H2,(H,18,24)/f/h18H
InChI_3D	1S/C17H22N4O8/c22-7-10-5-21(20-19-10)6-13(24)18-9-1-3-11(4-2-9)28-17-16(27)15(26)14(25)12(8-23)29-17/h1-5,12,14-17,22-23,25-27H,6-8H2,(H,18,24)/t12-,14+,15+,16-,17-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,16,15,17,6,8,7,13,9,11,10,12,14,21,18,19,20,27,28,22,25,24,26,29,23/E:(1,2)(3,4)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;s10;s10;s11;s12;s8;s9;s13;s8;d18;s5s16s19;s6s9;d9;s13s14;s10;s11;s12;s15;s17;s7s14;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s21;s24;s25;s26;s27;s28;/rC:-.9323,4.5856,0;.8027,4.5883,0;-.9339,5.5908,0;.8011,5.5935,0;;-.0641,4.0895,0;-.0671,6.0999,0;.3065,-.9518,0;.8042,2.5908,0;-2.2708,8.7065,0;-1.6344,9.4779,0;-1.9263,7.7677,0;-.6435,9.3088,0;-.9355,7.5985,0;-.2823,-1.76,0;.8058,1.5908,0;1.077,9.6289,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.0625,3.0895,0;1.6695,3.0921,0;-.289,8.3682,0;-3.7824,7.8247,0;-3.1564,10.3417,0;-1.9218,6.7677,0;-.8712,-2.5683,0;2.0601,9.8118,0;-.0687,7.0999,0;-1.3646,4.3344,0;1.2357,4.3383,0;-1.368,5.8389,0;1.2345,5.8429,0;-.4756,.1543,0;-2.5946,9.0875,0;-1.4664,9.9489,0;-2.4184,7.6791,0;-.6472,9.8088,0;-1.1048,7.1281,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3058,1.5916,0;.3058,1.59,0;.9855,10.1204,0;1.1684,9.1373,0;-.4952,2.8388,0;-4.2165,8.0728,0;-3.1601,10.8417,0;-2.3537,6.5158,0;-.6684,-3.0253,0;2.2267,10.2832,0;
Duplicates	CHEMBL5198493
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198493.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198493.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198493.sdf