CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193843_s0_p0 (2536396)

Formula C₄₉H₇₈N₆O₁₁S

MW 959.25

InChIKey FRTSLMRULQETAF-GMVSOQMBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 145

Number_Heavy_Atoms 67

Number_Rings 3

Number_Bonds 147

Rotat_Bonds 37

Unbranched_Chain 4

Chiral_Centers 13

ONatoms 17

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 3.07

logP 3.3312

PSA 251.8

MR 261.997

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -406.42091

PM7_Total_Energy_ev -11612.19806

PM7_Electronic_Energy_ev -178140.40305

PM7_Dipole_Debye 3.46574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.091

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 768.97

PM7_COSMO_Volue_cubic_ang 1238.88

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 9.091

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -4.991

PM7_Electronigativity_ev 4.991

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 3.037814756097561

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{R},3~{R},4~{S},5~{S})-6-ethynoxy-2,3,4,5-tetrahydroxy-hexyl]-methyl-amino]-3-methyl-butanoyl]amino]-~{N}-[(1~{S},2~{S})-2-methoxy-4-[(2~{S})-2-[(1~{S},2~{R})-1-methoxy-2-methyl-3-oxo-3-[[(1~{S})-2-phenyl-1-thiazol-2-yl-ethyl]amino]propyl]pyrrolidin-1-yl]-1-[(1~{R})-1-methylpropyl]-4-oxo-butyl]-~{N},3-dimethyl-butanamide

SMILES C#COCC(C(C(C(CN(C)C(C(=O)NC(C(=O)N(C)C(C(C)CC)C(CC(=O)N1CCCC1C(C(C(=O)NC(c2nccs2)Cc3ccccc3)C)OC)OC)C(C)C)C(C)C)O)O)O)O

Canonical_SMILES C#COC[C@@H]([C@@H]([C@@H]([C@@H](CN([C@H](C(=O)N[C@H](C(=O)N([C@H]([C@H](CC(=O)N1CCC[C@H]1[C@H]([C@H](C(=O)N[C@H](c1nccs1)Cc1ccccc1)C)OC)OC)[C@@H](CC)C)C)C(C)C)C(C)C)C)O)O)O)O

InChI 1/C49H78N6O11S/c1-13-31(7)42(54(10)49(63)40(29(3)4)52-47(62)41(30(5)6)53(9)27-36(56)43(59)44(60)37(57)28-66-14-2)38(64-11)26-39(58)55-23-18-21-35(55)45(65-12)32(8)46(61)51-34(48-50-22-24-67-48)25-33-19-16-15-17-20-33/h2,15-17,19-20,22,24,29-32,34-38,40-45,56-57,59-60H,13,18,21,23,25-28H2,1,3-12H3,(H,51,61)(H,52,62)/f/h51-52H

InChI_3D 1S/C49H78N6O11S/c1-13-31(7)42(54(10)49(63)40(29(3)4)52-47(62)41(30(5)6)53(9)27-36(56)43(59)44(60)37(57)28-66-14-2)38(64-11)26-39(58)55-23-18-21-35(55)45(65-12)32(8)46(61)51-34(48-50-22-24-67-48)25-33-19-16-15-17-20-33/h2,15-17,19-20,22,24,29-32,34-38,40-45,56-57,59-60H,13,18,21,23,25-28H2,1,3-12H3,(H,51,61)(H,52,62)/t31-,32-,34+,35+,36-,37+,38+,40+,41+,42+,43-,44+,45+/m1/s1

AuxInfo 1/1/N:20,1,24,25,22,23,26,21,28,27,30,29,33,2,3,4,5,16,6,7,17,8,18,9,31,32,34,35,42,41,43,37,10,36,19,46,47,45,12,39,38,44,48,49,40,13,14,11,15,50,52,53,55,54,51,60,61,56,62,63,57,58,59,66,65,64,67/E:(3,4)(5,6)(16,17)(19,20)/F:m/E:m/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;d8;d6s7;;;;;;;s16;s16;s17;;;;;;;;;;;;s10;s12;s20;;;s11s31;s13s21;s14;s15;s19s37;s22s23s38;s24s25s39;s26s33;s43;s32s44;s34;s35;s46;s47s48;s8d11;s12s18s19;s13s36;s14s39;s15s27s44;s28s34s38;d12;d13;d14;d15;s46;s47;s48;s49;s2s35;s29s40;s30s45;s9s11;s1;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s52;s53;s60;s61;s62;s63;/rC:21.3429,-2.8536,0;20.6709,-3.5942,0;1.0303,5.0754,0;2.0089,4.869,0;.3581,4.3351,0;2.3182,3.9126,0;.6674,3.3787,0;;-.3065,.9519,0;1.6491,3.1626,0;1.3131,.9519,0;5.7626,-.6383,0;3.5502,.099,0;11.9,-2.2055,0;9.902,-.8865,0;5.5573,-3.9621,0;4.5782,-3.7515,0;6.057,-3.096,0;4.4735,-2.7554,0;8.961,2.4873,0;2.9065,-1.1602,0;13.4993,-.6427,0;14.7568,-1.2896,0;9.5603,-3.0963,0;10.8178,-3.7433,0;10.5239,.8881,0;8.2526,-1.4152,0;12.4855,-3.593,0;2.2628,-2.4195,0;7.0565,1.8768,0;1.9568,2.2111,0;6.7148,-.333,0;9.2663,1.5351,0;14.1349,-3.0642,0;19.0215,-4.1229,0;2.2646,1.2597,0;3.8579,-.8525,0;12.8523,-1.9002,0;10.2072,-1.8387,0;4.1657,-1.804,0;13.8045,-1.5949,0;10.5125,-2.791,0;9.5716,.5828,0;8.6193,.2775,0;7.6671,-.0278,0;15.1122,-3.276,0;18.0442,-3.9112,0;16.0895,-3.4877,0;17.0669,-3.6994,0;1.0014,0,0;5.392,-2.3487,0;2.5723,.3082,0;11.1595,-1.5335,0;8.9246,-.6747,0;13.1576,-2.8525,0;5.022,.0337,0;4.2203,.8412,0;11.6883,-3.1828,0;10.574,-.146,0;14.9005,-4.2533,0;18.2559,-2.9339,0;16.3013,-2.5104,0;16.8551,-4.6768,0;19.9988,-4.3347,0;3.2142,-2.1117,0;7.3618,.9245,0;.5007,1.5426,0;21.6789,-2.4834,0;.8765,5.5511,0;2.3434,5.2407,0;-.1307,4.4404,0;2.8074,3.8095,0;.3313,3.0085,0;-.2944,-.4041,0;-.7821,1.1062,0;5.4021,-4.4374,0;6.0139,-4.1657,0;4.0782,-3.7511,0;4.5251,-4.2487,0;6.461,-3.3906,0;6.393,-2.7257,0;3.9843,-2.8591,0;8.4849,2.3347,0;9.4372,2.64,0;8.8084,2.9635,0;3.0604,-1.636,0;2.7526,-.6845,0;2.4307,-1.3141,0;13.0231,-.7953,0;13.9754,-.49,0;13.3466,-.1665,0;14.6042,-.8135,0;14.9094,-1.7658,0;15.2329,-1.137,0;9.4076,-2.6202,0;9.7129,-3.5724,0;9.0841,-3.2489,0;10.3417,-3.8959,0;11.2939,-3.5906,0;10.9705,-4.2194,0;10.6765,.412,0;11,1.0407,0;10.3712,1.3642,0;8.6228,-1.7513,0;7.8823,-1.0792,0;7.9166,-1.7855,0;12.1153,-3.257,0;12.8558,-3.929,0;12.1495,-3.9632,0;2.4166,-2.8952,0;2.1089,-1.9437,0;1.787,-2.5733,0;7.5326,2.0294,0;6.5804,1.7241,0;6.9039,2.3529,0;2.4325,2.365,0;1.4811,2.0572,0;6.5622,.1431,0;6.8675,-.8092,0;9.7424,1.6877,0;8.7902,1.3824,0;14.2408,-2.5755,0;14.029,-3.5529,0;18.9156,-4.6116,0;19.1274,-3.6343,0;2.7403,1.4135,0;4.3337,-.6986,0;12.6996,-1.4241,0;9.7311,-1.9914,0;4.6414,-1.6501,0;13.9572,-2.071,0;10.9887,-2.6384,0;9.7242,.1067,0;8.4667,.7537,0;7.8197,-.5039,0;15.2181,-2.7873,0;17.9383,-4.3998,0;15.9837,-3.9764,0;17.1727,-3.2108,0;2.2373,-.0629,0;11.2654,-1.0448,0;14.4243,-4.4059,0;18.7321,-2.7812,0;15.931,-2.1744,0;17.2254,-5.0128,0;

Duplicates CHEMBL5193843_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193843_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193843_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193843_s0_p0.sdf

Formula	C₄₉H₇₈N₆O₁₁S
MW	959.25
InChIKey	FRTSLMRULQETAF-GMVSOQMBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	145
Number_Heavy_Atoms	67
Number_Rings	3
Number_Bonds	147
Rotat_Bonds	37
Unbranched_Chain	4
Chiral_Centers	13
ONatoms	17
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	3.07
logP	3.3312
PSA	251.8
MR	261.997
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-406.42091
PM7_Total_Energy_ev	-11612.19806
PM7_Electronic_Energy_ev	-178140.40305
PM7_Dipole_Debye	3.46574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.091
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	768.97
PM7_COSMO_Volue_cubic_ang	1238.88
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	9.091
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-4.991
PM7_Electronigativity_ev	4.991
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	3.037814756097561
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{R},3~{R},4~{S},5~{S})-6-ethynoxy-2,3,4,5-tetrahydroxy-hexyl]-methyl-amino]-3-methyl-butanoyl]amino]-~{N}-[(1~{S},2~{S})-2-methoxy-4-[(2~{S})-2-[(1~{S},2~{R})-1-methoxy-2-methyl-3-oxo-3-[[(1~{S})-2-phenyl-1-thiazol-2-yl-ethyl]amino]propyl]pyrrolidin-1-yl]-1-[(1~{R})-1-methylpropyl]-4-oxo-butyl]-~{N},3-dimethyl-butanamide
SMILES	C#COCC(C(C(C(CN(C)C(C(=O)NC(C(=O)N(C)C(C(C)CC)C(CC(=O)N1CCCC1C(C(C(=O)NC(c2nccs2)Cc3ccccc3)C)OC)OC)C(C)C)C(C)C)O)O)O)O
Canonical_SMILES	C#COC[C@@H]([C@@H]([C@@H]([C@@H](CN([C@H](C(=O)N[C@H](C(=O)N([C@H]([C@H](CC(=O)N1CCC[C@H]1[C@H]([C@H](C(=O)N[C@H](c1nccs1)Cc1ccccc1)C)OC)OC)[C@@H](CC)C)C)C(C)C)C(C)C)C)O)O)O)O
InChI	1/C49H78N6O11S/c1-13-31(7)42(54(10)49(63)40(29(3)4)52-47(62)41(30(5)6)53(9)27-36(56)43(59)44(60)37(57)28-66-14-2)38(64-11)26-39(58)55-23-18-21-35(55)45(65-12)32(8)46(61)51-34(48-50-22-24-67-48)25-33-19-16-15-17-20-33/h2,15-17,19-20,22,24,29-32,34-38,40-45,56-57,59-60H,13,18,21,23,25-28H2,1,3-12H3,(H,51,61)(H,52,62)/f/h51-52H
InChI_3D	1S/C49H78N6O11S/c1-13-31(7)42(54(10)49(63)40(29(3)4)52-47(62)41(30(5)6)53(9)27-36(56)43(59)44(60)37(57)28-66-14-2)38(64-11)26-39(58)55-23-18-21-35(55)45(65-12)32(8)46(61)51-34(48-50-22-24-67-48)25-33-19-16-15-17-20-33/h2,15-17,19-20,22,24,29-32,34-38,40-45,56-57,59-60H,13,18,21,23,25-28H2,1,3-12H3,(H,51,61)(H,52,62)/t31-,32-,34+,35+,36-,37+,38+,40+,41+,42+,43-,44+,45+/m1/s1
AuxInfo	1/1/N:20,1,24,25,22,23,26,21,28,27,30,29,33,2,3,4,5,16,6,7,17,8,18,9,31,32,34,35,42,41,43,37,10,36,19,46,47,45,12,39,38,44,48,49,40,13,14,11,15,50,52,53,55,54,51,60,61,56,62,63,57,58,59,66,65,64,67/E:(3,4)(5,6)(16,17)(19,20)/F:m/E:m/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;d8;d6s7;;;;;;;s16;s16;s17;;;;;;;;;;;;s10;s12;s20;;;s11s31;s13s21;s14;s15;s19s37;s22s23s38;s24s25s39;s26s33;s43;s32s44;s34;s35;s46;s47s48;s8d11;s12s18s19;s13s36;s14s39;s15s27s44;s28s34s38;d12;d13;d14;d15;s46;s47;s48;s49;s2s35;s29s40;s30s45;s9s11;s1;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s52;s53;s60;s61;s62;s63;/rC:21.3429,-2.8536,0;20.6709,-3.5942,0;1.0303,5.0754,0;2.0089,4.869,0;.3581,4.3351,0;2.3182,3.9126,0;.6674,3.3787,0;;-.3065,.9519,0;1.6491,3.1626,0;1.3131,.9519,0;5.7626,-.6383,0;3.5502,.099,0;11.9,-2.2055,0;9.902,-.8865,0;5.5573,-3.9621,0;4.5782,-3.7515,0;6.057,-3.096,0;4.4735,-2.7554,0;8.961,2.4873,0;2.9065,-1.1602,0;13.4993,-.6427,0;14.7568,-1.2896,0;9.5603,-3.0963,0;10.8178,-3.7433,0;10.5239,.8881,0;8.2526,-1.4152,0;12.4855,-3.593,0;2.2628,-2.4195,0;7.0565,1.8768,0;1.9568,2.2111,0;6.7148,-.333,0;9.2663,1.5351,0;14.1349,-3.0642,0;19.0215,-4.1229,0;2.2646,1.2597,0;3.8579,-.8525,0;12.8523,-1.9002,0;10.2072,-1.8387,0;4.1657,-1.804,0;13.8045,-1.5949,0;10.5125,-2.791,0;9.5716,.5828,0;8.6193,.2775,0;7.6671,-.0278,0;15.1122,-3.276,0;18.0442,-3.9112,0;16.0895,-3.4877,0;17.0669,-3.6994,0;1.0014,0,0;5.392,-2.3487,0;2.5723,.3082,0;11.1595,-1.5335,0;8.9246,-.6747,0;13.1576,-2.8525,0;5.022,.0337,0;4.2203,.8412,0;11.6883,-3.1828,0;10.574,-.146,0;14.9005,-4.2533,0;18.2559,-2.9339,0;16.3013,-2.5104,0;16.8551,-4.6768,0;19.9988,-4.3347,0;3.2142,-2.1117,0;7.3618,.9245,0;.5007,1.5426,0;21.6789,-2.4834,0;.8765,5.5511,0;2.3434,5.2407,0;-.1307,4.4404,0;2.8074,3.8095,0;.3313,3.0085,0;-.2944,-.4041,0;-.7821,1.1062,0;5.4021,-4.4374,0;6.0139,-4.1657,0;4.0782,-3.7511,0;4.5251,-4.2487,0;6.461,-3.3906,0;6.393,-2.7257,0;3.9843,-2.8591,0;8.4849,2.3347,0;9.4372,2.64,0;8.8084,2.9635,0;3.0604,-1.636,0;2.7526,-.6845,0;2.4307,-1.3141,0;13.0231,-.7953,0;13.9754,-.49,0;13.3466,-.1665,0;14.6042,-.8135,0;14.9094,-1.7658,0;15.2329,-1.137,0;9.4076,-2.6202,0;9.7129,-3.5724,0;9.0841,-3.2489,0;10.3417,-3.8959,0;11.2939,-3.5906,0;10.9705,-4.2194,0;10.6765,.412,0;11,1.0407,0;10.3712,1.3642,0;8.6228,-1.7513,0;7.8823,-1.0792,0;7.9166,-1.7855,0;12.1153,-3.257,0;12.8558,-3.929,0;12.1495,-3.9632,0;2.4166,-2.8952,0;2.1089,-1.9437,0;1.787,-2.5733,0;7.5326,2.0294,0;6.5804,1.7241,0;6.9039,2.3529,0;2.4325,2.365,0;1.4811,2.0572,0;6.5622,.1431,0;6.8675,-.8092,0;9.7424,1.6877,0;8.7902,1.3824,0;14.2408,-2.5755,0;14.029,-3.5529,0;18.9156,-4.6116,0;19.1274,-3.6343,0;2.7403,1.4135,0;4.3337,-.6986,0;12.6996,-1.4241,0;9.7311,-1.9914,0;4.6414,-1.6501,0;13.9572,-2.071,0;10.9887,-2.6384,0;9.7242,.1067,0;8.4667,.7537,0;7.8197,-.5039,0;15.2181,-2.7873,0;17.9383,-4.3998,0;15.9837,-3.9764,0;17.1727,-3.2108,0;2.2373,-.0629,0;11.2654,-1.0448,0;14.4243,-4.4059,0;18.7321,-2.7812,0;15.931,-2.1744,0;17.2254,-5.0128,0;
Duplicates	CHEMBL5193843_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193843_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193843_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193843_s0_p0.sdf