CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108548_p0 (9151)

Formula C₄₆H₆₃N₃O₁₃S

MW 898.08

InChIKey ROSJJGURPARYQQ-GVPZZKQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 63

Number_Rings 8

Number_Bonds 133

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 16

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 4.12

logP 4.9462

PSA 221.91

MR 232.66

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -452.98292

PM7_Total_Energy_ev -11072.25031

PM7_Electronic_Energy_ev -161967.3128

PM7_Dipole_Debye 1.26615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -1.073

PM7_COSMO_Area_square_ang 700.32

PM7_COSMO_Volue_cubic_ang 1078.64

PM7_Electron_Affinity_ev 1.073

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -5.056

PM7_Electronigativity_ev 5.056

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 3.2090303791112227

OPENEYE_Name [(2~{R},4~{S},6~{S},7~{R},10~{R},13~{S},14~{R},15~{S},16~{S},18~{S})-13-acetoxy-15-benzyloxy-16-hydroxy-7,19,20,20-tetramethyl-4-(morpholinomethyl)-3,5,11-trioxapentacyclo[14.3.1.0^{2,6}.0^{7,14}.0^{10,13}]icos-1(19)-en-18-yl] (2~{R},3~{R})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-3-thiazol-2-yl-propanoate

SMILES c1ccc(cc1)COC2C3C(CCC4C3(CO4)OC(=O)C)(C5C(C6=C(C(CC2(C6(C)C)O)OC(=O)C(C(c7nccs7)NC(=O)OC(C)(C)C)O)C)OC(O5)CN8CCOCC8)C

Canonical_SMILES O=C(OC(C)(C)C)N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OCc3ccccc3)[C@H]3[C@@]([C@H]4[C@@H](C(=C1C)C2(C)C)O[C@H](O4)CN1CCOCC1)(C)CC[C@@H]1[C@]3(CO1)OC(=O)C)O)c1nccs1

InChI 1/C46H63N3O13S/c1-26-29(58-40(52)34(51)33(39-47-16-21-63-39)48-41(53)62-42(3,4)5)22-46(54)38(56-24-28-12-10-9-11-13-28)36-44(8,15-14-30-45(36,25-57-30)61-27(2)50)37-35(32(26)43(46,6)7)59-31(60-37)23-49-17-19-55-20-18-49/h9-13,16,21,29-31,33-38,51,54H,14-15,17-20,22-25H2,1-8H3,(H,48,53)/f/h48H

InChI_3D 1S/C46H63N3O13S/c1-26-29(58-40(52)34(51)33(39-47-16-21-63-39)48-41(53)62-42(3,4)5)22-46(54)38(56-24-28-12-10-9-11-13-28)36-44(8,15-14-30-45(36,25-57-30)61-27(2)50)37-35(32(26)43(46,6)7)59-31(60-37)23-49-17-19-55-20-18-49/h9-13,16,21,29-31,33-38,51,54H,14-15,17-20,22-25H2,1-8H3,(H,48,53)/t29-,30+,31+,33+,34+,35+,36-,37+,38-,44+,45-,46+/m0/s1

AuxInfo 1/1/N:34,35,39,40,41,36,37,38,1,2,3,4,5,15,16,6,18,19,20,21,7,17,43,42,22,11,12,8,24,26,29,10,44,45,23,25,27,28,9,13,14,46,30,31,33,32,47,49,48,50,58,51,52,57,53,62,54,59,55,56,60,61,63/E:(3,4,5)(6,7)(10,11)(12,13)(17,18)(19,20)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;d10;;;;;s15;;;;s18;s19;;s10;s11s17;;s15;s23;s25;;s10;s16s25s27;s17s28s30;s22s25s26;s11;s12;s30;s30;s31;;;;s8;s29;s9;s13s44;s39s40s41;s6d9;s18s19s43;s14s44;d12;d13;d14;s20s21;s22s26;s23s29;s27s29;s32;s45;s13s24;s12s33;s14s46;s28s42;s7s9;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s45;s49;s57;s58;/rC:-3.1268,-4.1496,0;-2.7958,-5.0933,0;-2.4796,-3.3873,0;-1.8074,-5.2765,0;-1.4912,-3.5705,0;5.7099,1.5195,0;4.7677,1.1844,0;-1.1501,-4.516,0;5.7519,-.1018,0;5.0943,-1.6417,0;5.4281,-2.5844,0;2.5508,-4.9387,0;4.2005,-1.7121,0;7.7888,-1.3601,0;.8077,-7.6228,0;1.7909,-7.805,0;4.1292,-4.1052,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.3629,-5.2703,0;4.0956,-1.5894,0;4.7786,-3.3448,0;2.1066,-6.102,0;.4739,-6.6801,0;3.343,-7.4751,0;2.5371,-5.1994,0;2.6175,-2.2475,0;4.3823,-5.2961,0;2.4404,-7.0446,0;3.4797,-4.8656,0;1.1233,-5.9197,0;6.4113,-2.7666,0;3.1172,-5.7628,0;6.1269,-5.1588,0;4.5646,-4.3128,0;1.4571,-6.8624,0;10.2522,-2.3252,0;8.8424,-2.4361,0;10.1413,-.9153,0;-.1669,-4.6982,0;.8675,-2.2475,0;6.0857,-1.0445,0;5.1431,-1.3783,0;9.4918,-1.6757,0;6.3185,.7242,0;.8675,-.4975,0;7.0284,-.7106,0;2.9813,-4.0361,0;3.4401,-1.0626,0;7.6066,-2.3433,0;.8675,1.5129,0;-.2865,-6.0307,0;3.5956,-2.4554,0;3.3692,-8.4748,0;2.4885,-3.4234,0;5.4769,-2.3209,0;4.0182,-2.6953,0;1.5538,-5.0172,0;8.7314,-1.0263,0;.8164,-4.8805,0;4.7891,.1844,0;-3.6185,-4.0585,0;-3.121,-5.473,0;-2.6472,-2.9162,0;-1.6419,-5.7483,0;-1.1676,-3.1894,0;5.8519,1.9989,0;4.3561,1.4683,0;.3145,-7.7053,0;.8033,-8.1228,0;1.6158,-8.2734,0;2.2218,-8.0588,0;4.5094,-4.4299,0;3.749,-3.7805,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.6877,-4.8901,0;-.0173,-4.9456,0;4.3342,-2.0288,0;5.1588,-3.6695,0;1.8796,-5.6565,0;.0618,-6.9633,0;3.8143,-7.3082,0;2.4979,-4.7009,0;2.5652,-2.7448,0;6.5025,-2.275,0;6.3202,-3.2582,0;6.903,-2.8577,0;2.7051,-6.046,0;3.5292,-5.4796,0;3.4004,-6.1749,0;6.0877,-4.6603,0;6.1662,-5.6572,0;6.6254,-5.1196,0;4.0729,-4.2217,0;5.0562,-4.404,0;4.6557,-3.8212,0;1.366,-7.354,0;1.5483,-6.3707,0;.9655,-6.7713,0;10.577,-1.945,0;9.9275,-2.7054,0;10.6325,-2.6499,0;9.2226,-2.7609,0;8.4622,-2.1114,0;8.5177,-2.8163,0;10.5215,-1.2401,0;9.7611,-.5906,0;10.466,-.5351,0;-.258,-5.1899,0;-.0757,-4.2066,0;.8675,-2.7475,0;.3675,-2.2475,0;6.2527,-1.5158,0;4.9762,-.9069,0;7.1195,-.219,0;2.7038,-2.9721,0;5.1522,-2.7011,0;

Duplicates CHEMBL108548_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108548_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108548_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108548_p0.sdf

Formula	C₄₆H₆₃N₃O₁₃S
MW	898.08
InChIKey	ROSJJGURPARYQQ-GVPZZKQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	63
Number_Rings	8
Number_Bonds	133
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	16
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	4.12
logP	4.9462
PSA	221.91
MR	232.66
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-452.98292
PM7_Total_Energy_ev	-11072.25031
PM7_Electronic_Energy_ev	-161967.3128
PM7_Dipole_Debye	1.26615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-1.073
PM7_COSMO_Area_square_ang	700.32
PM7_COSMO_Volue_cubic_ang	1078.64
PM7_Electron_Affinity_ev	1.073
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-5.056
PM7_Electronigativity_ev	5.056
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	3.2090303791112227
OPENEYE_Name	[(2~{R},4~{S},6~{S},7~{R},10~{R},13~{S},14~{R},15~{S},16~{S},18~{S})-13-acetoxy-15-benzyloxy-16-hydroxy-7,19,20,20-tetramethyl-4-(morpholinomethyl)-3,5,11-trioxapentacyclo[14.3.1.0^{2,6}.0^{7,14}.0^{10,13}]icos-1(19)-en-18-yl] (2~{R},3~{R})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-3-thiazol-2-yl-propanoate
SMILES	c1ccc(cc1)COC2C3C(CCC4C3(CO4)OC(=O)C)(C5C(C6=C(C(CC2(C6(C)C)O)OC(=O)C(C(c7nccs7)NC(=O)OC(C)(C)C)O)C)OC(O5)CN8CCOCC8)C
Canonical_SMILES	O=C(OC(C)(C)C)N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OCc3ccccc3)[C@H]3[C@@]([C@H]4[C@@H](C(=C1C)C2(C)C)O[C@H](O4)CN1CCOCC1)(C)CC[C@@H]1[C@]3(CO1)OC(=O)C)O)c1nccs1
InChI	1/C46H63N3O13S/c1-26-29(58-40(52)34(51)33(39-47-16-21-63-39)48-41(53)62-42(3,4)5)22-46(54)38(56-24-28-12-10-9-11-13-28)36-44(8,15-14-30-45(36,25-57-30)61-27(2)50)37-35(32(26)43(46,6)7)59-31(60-37)23-49-17-19-55-20-18-49/h9-13,16,21,29-31,33-38,51,54H,14-15,17-20,22-25H2,1-8H3,(H,48,53)/f/h48H
InChI_3D	1S/C46H63N3O13S/c1-26-29(58-40(52)34(51)33(39-47-16-21-63-39)48-41(53)62-42(3,4)5)22-46(54)38(56-24-28-12-10-9-11-13-28)36-44(8,15-14-30-45(36,25-57-30)61-27(2)50)37-35(32(26)43(46,6)7)59-31(60-37)23-49-17-19-55-20-18-49/h9-13,16,21,29-31,33-38,51,54H,14-15,17-20,22-25H2,1-8H3,(H,48,53)/t29-,30+,31+,33+,34+,35+,36-,37+,38-,44+,45-,46+/m0/s1
AuxInfo	1/1/N:34,35,39,40,41,36,37,38,1,2,3,4,5,15,16,6,18,19,20,21,7,17,43,42,22,11,12,8,24,26,29,10,44,45,23,25,27,28,9,13,14,46,30,31,33,32,47,49,48,50,58,51,52,57,53,62,54,59,55,56,60,61,63/E:(3,4,5)(6,7)(10,11)(12,13)(17,18)(19,20)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;d10;;;;;s15;;;;s18;s19;;s10;s11s17;;s15;s23;s25;;s10;s16s25s27;s17s28s30;s22s25s26;s11;s12;s30;s30;s31;;;;s8;s29;s9;s13s44;s39s40s41;s6d9;s18s19s43;s14s44;d12;d13;d14;s20s21;s22s26;s23s29;s27s29;s32;s45;s13s24;s12s33;s14s46;s28s42;s7s9;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s45;s49;s57;s58;/rC:-3.1268,-4.1496,0;-2.7958,-5.0933,0;-2.4796,-3.3873,0;-1.8074,-5.2765,0;-1.4912,-3.5705,0;5.7099,1.5195,0;4.7677,1.1844,0;-1.1501,-4.516,0;5.7519,-.1018,0;5.0943,-1.6417,0;5.4281,-2.5844,0;2.5508,-4.9387,0;4.2005,-1.7121,0;7.7888,-1.3601,0;.8077,-7.6228,0;1.7909,-7.805,0;4.1292,-4.1052,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.3629,-5.2703,0;4.0956,-1.5894,0;4.7786,-3.3448,0;2.1066,-6.102,0;.4739,-6.6801,0;3.343,-7.4751,0;2.5371,-5.1994,0;2.6175,-2.2475,0;4.3823,-5.2961,0;2.4404,-7.0446,0;3.4797,-4.8656,0;1.1233,-5.9197,0;6.4113,-2.7666,0;3.1172,-5.7628,0;6.1269,-5.1588,0;4.5646,-4.3128,0;1.4571,-6.8624,0;10.2522,-2.3252,0;8.8424,-2.4361,0;10.1413,-.9153,0;-.1669,-4.6982,0;.8675,-2.2475,0;6.0857,-1.0445,0;5.1431,-1.3783,0;9.4918,-1.6757,0;6.3185,.7242,0;.8675,-.4975,0;7.0284,-.7106,0;2.9813,-4.0361,0;3.4401,-1.0626,0;7.6066,-2.3433,0;.8675,1.5129,0;-.2865,-6.0307,0;3.5956,-2.4554,0;3.3692,-8.4748,0;2.4885,-3.4234,0;5.4769,-2.3209,0;4.0182,-2.6953,0;1.5538,-5.0172,0;8.7314,-1.0263,0;.8164,-4.8805,0;4.7891,.1844,0;-3.6185,-4.0585,0;-3.121,-5.473,0;-2.6472,-2.9162,0;-1.6419,-5.7483,0;-1.1676,-3.1894,0;5.8519,1.9989,0;4.3561,1.4683,0;.3145,-7.7053,0;.8033,-8.1228,0;1.6158,-8.2734,0;2.2218,-8.0588,0;4.5094,-4.4299,0;3.749,-3.7805,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.6877,-4.8901,0;-.0173,-4.9456,0;4.3342,-2.0288,0;5.1588,-3.6695,0;1.8796,-5.6565,0;.0618,-6.9633,0;3.8143,-7.3082,0;2.4979,-4.7009,0;2.5652,-2.7448,0;6.5025,-2.275,0;6.3202,-3.2582,0;6.903,-2.8577,0;2.7051,-6.046,0;3.5292,-5.4796,0;3.4004,-6.1749,0;6.0877,-4.6603,0;6.1662,-5.6572,0;6.6254,-5.1196,0;4.0729,-4.2217,0;5.0562,-4.404,0;4.6557,-3.8212,0;1.366,-7.354,0;1.5483,-6.3707,0;.9655,-6.7713,0;10.577,-1.945,0;9.9275,-2.7054,0;10.6325,-2.6499,0;9.2226,-2.7609,0;8.4622,-2.1114,0;8.5177,-2.8163,0;10.5215,-1.2401,0;9.7611,-.5906,0;10.466,-.5351,0;-.258,-5.1899,0;-.0757,-4.2066,0;.8675,-2.7475,0;.3675,-2.2475,0;6.2527,-1.5158,0;4.9762,-.9069,0;7.1195,-.219,0;2.7038,-2.9721,0;5.1522,-2.7011,0;
Duplicates	CHEMBL108548_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108548_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108548_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108548_p0.sdf