CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194392 (2537004)

Formula C₃₁H₄₄N₁₀O₁₆

MW 812.75

InChIKey ZKAYLBJGHQXKMJ-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 57

Number_Rings 6

Number_Bonds 106

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 26

HB_Donor 10

HB_Acceptor 15

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 20

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -8.63

logP -6.5507

PSA 362.24

MR 180.602

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -538.75003

PM7_Total_Energy_ev -10985.98936

PM7_Electronic_Energy_ev -133000.00412

PM7_Dipole_Debye 3.91152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.981

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 653.75

PM7_COSMO_Volue_cubic_ang 912.7

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 9.981

PM7_Energy_Gap_ev 9.396

PM7_Global_Hardness_ev 4.698

PM7_Global_Softness_ev 0.21285653469561516

PM7_Chemical_Potential_ev -5.283

PM7_Electronigativity_ev 5.283

PM7_Back_Donation_Energy_ev -1.1745

PM7_Electrophilicity_ev 2.9704224137931035

OPENEYE_Name ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-[[4-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]triazol-1-yl]methyl]-2-[[1-[[(2~{S},3~{R},4~{S},5~{S})-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dihydroxy-tetrahydropyran-3-yl]acetamide

SMILES c1c(nnn1CC2C(C(C(O2)n3ccc(=O)[nH]c3=O)O)O)COC4C(C(C(C(O4)Cn5cc(nn5)COC6C(C(C(C(O6)CO)O)O)NC(=O)C)O)O)NC(=O)C

Canonical_SMILES OC[C@H]1O[C@@H](OCc2nnn(c2)C[C@H]2O[C@@H](OCc3nnn(c3)C[C@@H]3O[C@@H]([C@H]([C@H]3O)O)n3ccc(=O)[nH]c3=O)[C@@H]([C@H]([C@@H]2O)O)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C

InChI 1/C31H44N10O16/c1-12(43)32-20-25(49)22(46)17(8-40-6-15(36-38-40)11-54-30-21(33-13(2)44)26(50)24(48)18(9-42)57-30)56-29(20)53-10-14-5-39(37-35-14)7-16-23(47)27(51)28(55-16)41-4-3-19(45)34-31(41)52/h3-6,16-18,20-30,42,46-51H,7-11H2,1-2H3,(H,32,43)(H,33,44)(H,34,45,52)/f/h32-34H

InChI_3D 1S/C31H44N10O16/c1-12(43)32-20-25(49)22(46)17(8-40-6-15(36-38-40)11-54-30-21(33-13(2)44)26(50)24(48)18(9-42)57-30)56-29(20)53-10-14-5-39(37-35-14)7-16-23(47)27(51)28(55-16)41-4-3-19(45)34-31(41)52/h3-6,16-18,20-30,42,46-51H,7-11H2,1-2H3,(H,32,43)(H,33,44)(H,34,45,52)/t16-,17+,18+,20+,21+,22+,23-,24+,25+,26+,27-,28-,29+,30+/m0/s1

AuxInfo 1/1/N:25,26,5,6,1,2,29,30,31,27,28,9,10,3,4,19,20,21,7,11,12,15,17,16,13,14,18,22,23,24,8,40,41,38,32,33,34,35,36,37,39,55,44,45,42,51,53,52,49,50,54,43,56,57,46,47,48/F:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s5;;;;;;s11;s12;s13;s14;;s17;s17;s15;s16;s18;s11;s12;s9;s10;s3;s4;s19;s20;s21;s3;s4;d32;d33;s1s29s34;s2s30s35;s7s8;s6s8s22;s9s11;s10s12;d7;d8;d9;d10;s19s22;s20s23;s21s24;s13;s14;s15;s16;s17;s18;s31;s23s27;s24s28;s1;s2;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s38;s40;s41;s49;s50;s51;s52;s53;s54;s55;/rC:4.8851,5.5519,0;5.3515,11.1845,0;5.1976,6.5018,0;4.3551,11.2686,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;10.8118,5.7271,0;3.8089,16.9096,0;9.0573,7.3806,0;2.6065,14.8199,0;9.5901,8.2269,0;1.6599,15.1424,0;9.1288,9.1141,0;.9035,14.4881,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;8.1244,9.1556,0;1.0958,13.5015,0;.8674,2.5126,0;8.053,7.422,0;2.7987,13.8333,0;11.7374,5.3484,0;3.963,17.8977,0;6.1494,6.8085,0;3.8363,12.1235,0;3.2973,4.7402,0;6.5087,9.8277,0;.8159,11.774,0;4.388,7.0913,0;3.969,10.3445,0;3.5757,6.5054,0;4.727,9.6898,0;3.8847,5.5495,0;5.5854,10.2118,0;1.7348,0,0;.8674,1.5126,0;10.677,6.718,0;2.8762,16.549,0;.8674,-1.4976,0;2.6023,1.5026,0;10.0211,5.1149,0;4.5875,16.2821,0;1.8666,2.4083,0;7.5814,8.3097,0;2.0443,13.1691,0;10.9769,9.2942,0;.3005,16.2444,0;8.8979,10.8488,0;-.7306,13.8619,0;.4984,5.4098,0;-1.0042,2.9527,0;.6561,10.7869,0;7.1012,7.1153,0;3.3175,12.9784,0;5.1787,5.1472,0;5.6772,11.5638,0;-.4327,-.2506,0;-.4337,1.2538,0;8.9507,6.8921,0;3.1064,14.8294,0;9.9599,7.8903,0;1.9017,15.58,0;9.6056,9.2647,0;.6467,14.9171,0;1.8991,4.3285,0;.457,3.9493,0;2.703,3.0751,0;8.2324,9.6438,0;.5958,13.4935,0;.3701,2.4607,0;8.1204,6.9266,0;3.2651,14.0136,0;11.548,4.8857,0;11.9267,5.8112,0;12.2001,5.1591,0;4.457,17.8206,0;3.469,17.9747,0;4.04,18.3917,0;5.996,7.2844,0;6.3028,6.3326,0;3.4088,11.8641,0;4.2637,12.3829,0;2.8926,5.034,0;3.7019,4.4465,0;6.3166,9.3661,0;6.7007,10.2894,0;1.3095,11.6941,0;.3224,11.854,0;2.1675,-.2506,0;11.0723,7.0241,0;2.4869,16.8628,0;11.4392,9.1035,0;.3789,16.7382,0;9.2941,11.1538,0;-1.119,14.1767,0;.7017,5.8666,0;-1.3755,3.2875,0;1.0435,10.4709,0;

Duplicates CHEMBL5194392

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194392.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194392.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194392.sdf

Formula	C₃₁H₄₄N₁₀O₁₆
MW	812.75
InChIKey	ZKAYLBJGHQXKMJ-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	57
Number_Rings	6
Number_Bonds	106
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	26
HB_Donor	10
HB_Acceptor	15
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	20
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-8.63
logP	-6.5507
PSA	362.24
MR	180.602
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-538.75003
PM7_Total_Energy_ev	-10985.98936
PM7_Electronic_Energy_ev	-133000.00412
PM7_Dipole_Debye	3.91152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.981
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	653.75
PM7_COSMO_Volue_cubic_ang	912.7
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	9.981
PM7_Energy_Gap_ev	9.396
PM7_Global_Hardness_ev	4.698
PM7_Global_Softness_ev	0.21285653469561516
PM7_Chemical_Potential_ev	-5.283
PM7_Electronigativity_ev	5.283
PM7_Back_Donation_Energy_ev	-1.1745
PM7_Electrophilicity_ev	2.9704224137931035
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-[[4-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]triazol-1-yl]methyl]-2-[[1-[[(2~{S},3~{R},4~{S},5~{S})-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dihydroxy-tetrahydropyran-3-yl]acetamide
SMILES	c1c(nnn1CC2C(C(C(O2)n3ccc(=O)[nH]c3=O)O)O)COC4C(C(C(C(O4)Cn5cc(nn5)COC6C(C(C(C(O6)CO)O)O)NC(=O)C)O)O)NC(=O)C
Canonical_SMILES	OC[C@H]1O[C@@H](OCc2nnn(c2)C[C@H]2O[C@@H](OCc3nnn(c3)C[C@@H]3O[C@@H]([C@H]([C@H]3O)O)n3ccc(=O)[nH]c3=O)[C@@H]([C@H]([C@@H]2O)O)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI	1/C31H44N10O16/c1-12(43)32-20-25(49)22(46)17(8-40-6-15(36-38-40)11-54-30-21(33-13(2)44)26(50)24(48)18(9-42)57-30)56-29(20)53-10-14-5-39(37-35-14)7-16-23(47)27(51)28(55-16)41-4-3-19(45)34-31(41)52/h3-6,16-18,20-30,42,46-51H,7-11H2,1-2H3,(H,32,43)(H,33,44)(H,34,45,52)/f/h32-34H
InChI_3D	1S/C31H44N10O16/c1-12(43)32-20-25(49)22(46)17(8-40-6-15(36-38-40)11-54-30-21(33-13(2)44)26(50)24(48)18(9-42)57-30)56-29(20)53-10-14-5-39(37-35-14)7-16-23(47)27(51)28(55-16)41-4-3-19(45)34-31(41)52/h3-6,16-18,20-30,42,46-51H,7-11H2,1-2H3,(H,32,43)(H,33,44)(H,34,45,52)/t16-,17+,18+,20+,21+,22+,23-,24+,25+,26+,27-,28-,29+,30+/m0/s1
AuxInfo	1/1/N:25,26,5,6,1,2,29,30,31,27,28,9,10,3,4,19,20,21,7,11,12,15,17,16,13,14,18,22,23,24,8,40,41,38,32,33,34,35,36,37,39,55,44,45,42,51,53,52,49,50,54,43,56,57,46,47,48/F:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s5;;;;;;s11;s12;s13;s14;;s17;s17;s15;s16;s18;s11;s12;s9;s10;s3;s4;s19;s20;s21;s3;s4;d32;d33;s1s29s34;s2s30s35;s7s8;s6s8s22;s9s11;s10s12;d7;d8;d9;d10;s19s22;s20s23;s21s24;s13;s14;s15;s16;s17;s18;s31;s23s27;s24s28;s1;s2;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s38;s40;s41;s49;s50;s51;s52;s53;s54;s55;/rC:4.8851,5.5519,0;5.3515,11.1845,0;5.1976,6.5018,0;4.3551,11.2686,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;10.8118,5.7271,0;3.8089,16.9096,0;9.0573,7.3806,0;2.6065,14.8199,0;9.5901,8.2269,0;1.6599,15.1424,0;9.1288,9.1141,0;.9035,14.4881,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;8.1244,9.1556,0;1.0958,13.5015,0;.8674,2.5126,0;8.053,7.422,0;2.7987,13.8333,0;11.7374,5.3484,0;3.963,17.8977,0;6.1494,6.8085,0;3.8363,12.1235,0;3.2973,4.7402,0;6.5087,9.8277,0;.8159,11.774,0;4.388,7.0913,0;3.969,10.3445,0;3.5757,6.5054,0;4.727,9.6898,0;3.8847,5.5495,0;5.5854,10.2118,0;1.7348,0,0;.8674,1.5126,0;10.677,6.718,0;2.8762,16.549,0;.8674,-1.4976,0;2.6023,1.5026,0;10.0211,5.1149,0;4.5875,16.2821,0;1.8666,2.4083,0;7.5814,8.3097,0;2.0443,13.1691,0;10.9769,9.2942,0;.3005,16.2444,0;8.8979,10.8488,0;-.7306,13.8619,0;.4984,5.4098,0;-1.0042,2.9527,0;.6561,10.7869,0;7.1012,7.1153,0;3.3175,12.9784,0;5.1787,5.1472,0;5.6772,11.5638,0;-.4327,-.2506,0;-.4337,1.2538,0;8.9507,6.8921,0;3.1064,14.8294,0;9.9599,7.8903,0;1.9017,15.58,0;9.6056,9.2647,0;.6467,14.9171,0;1.8991,4.3285,0;.457,3.9493,0;2.703,3.0751,0;8.2324,9.6438,0;.5958,13.4935,0;.3701,2.4607,0;8.1204,6.9266,0;3.2651,14.0136,0;11.548,4.8857,0;11.9267,5.8112,0;12.2001,5.1591,0;4.457,17.8206,0;3.469,17.9747,0;4.04,18.3917,0;5.996,7.2844,0;6.3028,6.3326,0;3.4088,11.8641,0;4.2637,12.3829,0;2.8926,5.034,0;3.7019,4.4465,0;6.3166,9.3661,0;6.7007,10.2894,0;1.3095,11.6941,0;.3224,11.854,0;2.1675,-.2506,0;11.0723,7.0241,0;2.4869,16.8628,0;11.4392,9.1035,0;.3789,16.7382,0;9.2941,11.1538,0;-1.119,14.1767,0;.7017,5.8666,0;-1.3755,3.2875,0;1.0435,10.4709,0;
Duplicates	CHEMBL5194392
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194392.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194392.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194392.sdf