CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15384_t1 (12429)

Formula C₄₆H₅₇NO₁₅S

MW 896.01

InChIKey DNDNZEDHZUKSKK-SSTUQHAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 63

Number_Rings 7

Number_Bonds 126

Rotat_Bonds 20

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 16

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 4.74

logP 5.2681

PSA 258.76

MR 225.137

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -568.13633

PM7_Total_Energy_ev -11210.80061

PM7_Electronic_Energy_ev -167020.43542

PM7_Dipole_Debye 5.1178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.502

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 638.81

PM7_COSMO_Volue_cubic_ang 1036.83

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 9.502

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -5.2115

PM7_Electronigativity_ev 5.2115

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 3.165101066309288

OPENEYE_Name [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{E},14~{R},15~{S})-4-acetoxy-12-(cyclopentanecarbonyloxy)-1,9-dihydroxy-15-[(2~{R},3~{R})-2-hydroxy-3-(isopropoxycarbonylamino)-3-(2-thienyl)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-12-en-2-yl] benzoate

SMILES c1ccc(cc1)C(=O)OC2C3C(C(=O)C(=C4C(C(CC2(C4(C)C)O)OC(=O)C(C(c5cccs5)NC(=O)OC(C)C)O)C)OC(=O)C6CCCC6)(C(CC7C3(CO7)OC(=O)C)O)C

Canonical_SMILES CC(OC(=O)N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)C(=C([C@H]1C)C2(C)C)OC(=O)C1CCCC1)(C)[C@@H](O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1cccs1)C

InChI 1/C46H57NO15S/c1-23(2)58-42(55)47-33(29-18-13-19-63-29)34(50)41(54)59-28-21-46(56)38(61-40(53)27-14-9-8-10-15-27)36-44(7,30(49)20-31-45(36,22-57-31)62-25(4)48)37(51)35(32(24(28)3)43(46,5)6)60-39(52)26-16-11-12-17-26/h8-10,13-15,18-19,23-24,26,28,30-31,33-34,36,38,49-50,56H,11-12,16-17,20-22H2,1-7H3,(H,47,55)/f/h47H

InChI_3D 1S/C46H57NO15S/c1-23(2)58-42(55)47-33(29-18-13-19-63-29)34(50)41(54)59-28-21-46(56)38(61-40(53)27-14-9-8-10-15-27)36-44(7,30(49)20-31-45(36,22-57-31)62-25(4)48)37(51)35(32(24(28)3)43(46,5)6)60-39(52)26-16-11-12-17-26/h8-10,13-15,18-19,23-24,26,28,30-31,33-34,36,38,49-50,56H,11-12,16-17,20-22H2,1-7H3,(H,47,55)/b35-32+/t24-,28-,30-,31+,33-,34+,36-,38-,44+,45-,46+/m0/s1

AuxInfo 1/1/N:42,43,37,38,39,40,41,1,2,3,19,20,4,5,6,21,22,7,8,24,23,25,46,12,16,28,9,27,10,31,30,11,44,45,26,29,13,32,15,14,17,18,33,34,36,35,47,51,55,57,48,50,49,52,53,56,54,62,60,59,58,61,63/E:(1,2)(5,6)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;s11;;s9;;;;;;s19;s19;s20;;;;w11s13;s12s23;s15s21s22;;s24;s24;s29;s11;s13s29s31;s23s32s33;s25s29s30;s12;s16;s33;s33;s34;;;s10;s17s44;s42s43;s18s44;d13;d14;d15;d16;d17;d18;s25s30;s31;s35;s45;s14s32;s15s26;s17s27;s16s36;s18s46;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s29;s30;s31;s32;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s45;s46;s47;s55;s56;s57;/rC:6.8851,-3.3706,0;6.8856,-2.3706,0;6.0216,-3.8752,0;-2.6534,-6.2633,0;6.0139,-1.87,0;5.1499,-3.3746,0;-2.0395,-5.4721,0;-3.5933,-5.922,0;5.1417,-2.3695,0;-2.6004,-4.6423,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;-.066,4.0896,0;6.737,.4631,0;-1.5798,-1.8212,0;-3.3761,-2.3773,0;.1641,6.9976,0;-.7889,7.3057,0;.1679,5.9962,0;-1.3766,6.4911,0;.8733,-.5008,0;5.2184,1.7248,0;4.843,-.6632,0;1.6457,2.3918,0;;-.7828,5.6861,0;3.4702,.7206,0;5.2143,.7157,0;4.3444,2.2307,0;2.7546,0,0;1.7466,1.0119,0;3.4665,1.7276,0;1.7466,0,0;4.3392,.212,0;-1.7228,.7046,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;-5.846,-3.3256,0;-5.7255,-1.9166,0;-2.2602,-3.7019,0;-1.92,-2.7616,0;-5.0812,-2.6813,0;-3.2005,-3.3617,0;3.0742,3.3266,0;2.7592,-2,0;-.6512,3.2788,0;6.4794,1.4293,0;-2.2241,-1.0564,0;-2.6113,-1.733,0;5.7182,-.1594,0;5.4717,3.5692,0;2.1971,-1.691,0;-.9796,-3.1017,0;3.6218,-.498,0;.9289,3.9883,0;-.5953,-1.6456,0;6.029,-.2431,0;-4.3165,-2.0371,0;-3.5652,-4.922,0;7.3187,-3.6196,0;7.3184,-2.1202,0;6.0235,-4.3752,0;-2.5146,-6.7437,0;6.0143,-1.37,0;4.7182,-3.6269,0;-1.5398,-5.4885,0;-4.0068,-6.2032,0;-.1729,1.4811,0;.267,7.4869,0;.6616,6.9468,0;-1.2226,7.5545,0;-.5865,7.7629,0;.665,6.0499,0;.2729,5.5073,0;-1.7461,6.1543,0;-1.7497,6.8239,0;1.1943,-.8841,0;.5523,-.8841,0;5.3904,2.1943,0;5.7105,1.6365,0;5.0924,-1.0965,0;4.4097,-.9126,0;-.4925,.0863,0;-1.2145,5.4339,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.635,.2124,0;-1.8106,1.1969,0;-2.215,.6168,0;7.8326,.6858,0;7.5726,-.2798,0;8.1854,.0729,0;1.8824,2.8269,0;2.8208,2.4811,0;2.5245,3.1232,0;2.8189,1.3285,0;2.6433,.3441,0;3.2233,.7485,0;4.5825,1.6609,0;4.0827,.7947,0;4.7657,.9779,0;-6.1682,-2.9432,0;-5.5239,-3.708,0;-6.2284,-3.6478,0;-6.1079,-2.2387,0;-5.3431,-1.5944,0;-6.0477,-1.5342,0;-1.79,-3.872,0;-2.3902,-2.5915,0;-4.7591,-3.0637,0;-3.5829,-3.6839,0;5.3015,4.0394,0;1.843,-2.0441,0;-.5972,-2.7796,0;

Duplicates DB15384_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15384_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15384_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15384_t1.sdf

Formula	C₄₆H₅₇NO₁₅S
MW	896.01
InChIKey	DNDNZEDHZUKSKK-SSTUQHAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	63
Number_Rings	7
Number_Bonds	126
Rotat_Bonds	20
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	16
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	4.74
logP	5.2681
PSA	258.76
MR	225.137
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-568.13633
PM7_Total_Energy_ev	-11210.80061
PM7_Electronic_Energy_ev	-167020.43542
PM7_Dipole_Debye	5.1178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.502
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	638.81
PM7_COSMO_Volue_cubic_ang	1036.83
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	9.502
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-5.2115
PM7_Electronigativity_ev	5.2115
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	3.165101066309288
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{E},14~{R},15~{S})-4-acetoxy-12-(cyclopentanecarbonyloxy)-1,9-dihydroxy-15-[(2~{R},3~{R})-2-hydroxy-3-(isopropoxycarbonylamino)-3-(2-thienyl)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-12-en-2-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C3C(C(=O)C(=C4C(C(CC2(C4(C)C)O)OC(=O)C(C(c5cccs5)NC(=O)OC(C)C)O)C)OC(=O)C6CCCC6)(C(CC7C3(CO7)OC(=O)C)O)C
Canonical_SMILES	CC(OC(=O)N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)C(=C([C@H]1C)C2(C)C)OC(=O)C1CCCC1)(C)[C@@H](O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1cccs1)C
InChI	1/C46H57NO15S/c1-23(2)58-42(55)47-33(29-18-13-19-63-29)34(50)41(54)59-28-21-46(56)38(61-40(53)27-14-9-8-10-15-27)36-44(7,30(49)20-31-45(36,22-57-31)62-25(4)48)37(51)35(32(24(28)3)43(46,5)6)60-39(52)26-16-11-12-17-26/h8-10,13-15,18-19,23-24,26,28,30-31,33-34,36,38,49-50,56H,11-12,16-17,20-22H2,1-7H3,(H,47,55)/f/h47H
InChI_3D	1S/C46H57NO15S/c1-23(2)58-42(55)47-33(29-18-13-19-63-29)34(50)41(54)59-28-21-46(56)38(61-40(53)27-14-9-8-10-15-27)36-44(7,30(49)20-31-45(36,22-57-31)62-25(4)48)37(51)35(32(24(28)3)43(46,5)6)60-39(52)26-16-11-12-17-26/h8-10,13-15,18-19,23-24,26,28,30-31,33-34,36,38,49-50,56H,11-12,16-17,20-22H2,1-7H3,(H,47,55)/b35-32+/t24-,28-,30-,31+,33-,34+,36-,38-,44+,45-,46+/m0/s1
AuxInfo	1/1/N:42,43,37,38,39,40,41,1,2,3,19,20,4,5,6,21,22,7,8,24,23,25,46,12,16,28,9,27,10,31,30,11,44,45,26,29,13,32,15,14,17,18,33,34,36,35,47,51,55,57,48,50,49,52,53,56,54,62,60,59,58,61,63/E:(1,2)(5,6)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;s11;;s9;;;;;;s19;s19;s20;;;;w11s13;s12s23;s15s21s22;;s24;s24;s29;s11;s13s29s31;s23s32s33;s25s29s30;s12;s16;s33;s33;s34;;;s10;s17s44;s42s43;s18s44;d13;d14;d15;d16;d17;d18;s25s30;s31;s35;s45;s14s32;s15s26;s17s27;s16s36;s18s46;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s29;s30;s31;s32;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s45;s46;s47;s55;s56;s57;/rC:6.8851,-3.3706,0;6.8856,-2.3706,0;6.0216,-3.8752,0;-2.6534,-6.2633,0;6.0139,-1.87,0;5.1499,-3.3746,0;-2.0395,-5.4721,0;-3.5933,-5.922,0;5.1417,-2.3695,0;-2.6004,-4.6423,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;-.066,4.0896,0;6.737,.4631,0;-1.5798,-1.8212,0;-3.3761,-2.3773,0;.1641,6.9976,0;-.7889,7.3057,0;.1679,5.9962,0;-1.3766,6.4911,0;.8733,-.5008,0;5.2184,1.7248,0;4.843,-.6632,0;1.6457,2.3918,0;;-.7828,5.6861,0;3.4702,.7206,0;5.2143,.7157,0;4.3444,2.2307,0;2.7546,0,0;1.7466,1.0119,0;3.4665,1.7276,0;1.7466,0,0;4.3392,.212,0;-1.7228,.7046,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;-5.846,-3.3256,0;-5.7255,-1.9166,0;-2.2602,-3.7019,0;-1.92,-2.7616,0;-5.0812,-2.6813,0;-3.2005,-3.3617,0;3.0742,3.3266,0;2.7592,-2,0;-.6512,3.2788,0;6.4794,1.4293,0;-2.2241,-1.0564,0;-2.6113,-1.733,0;5.7182,-.1594,0;5.4717,3.5692,0;2.1971,-1.691,0;-.9796,-3.1017,0;3.6218,-.498,0;.9289,3.9883,0;-.5953,-1.6456,0;6.029,-.2431,0;-4.3165,-2.0371,0;-3.5652,-4.922,0;7.3187,-3.6196,0;7.3184,-2.1202,0;6.0235,-4.3752,0;-2.5146,-6.7437,0;6.0143,-1.37,0;4.7182,-3.6269,0;-1.5398,-5.4885,0;-4.0068,-6.2032,0;-.1729,1.4811,0;.267,7.4869,0;.6616,6.9468,0;-1.2226,7.5545,0;-.5865,7.7629,0;.665,6.0499,0;.2729,5.5073,0;-1.7461,6.1543,0;-1.7497,6.8239,0;1.1943,-.8841,0;.5523,-.8841,0;5.3904,2.1943,0;5.7105,1.6365,0;5.0924,-1.0965,0;4.4097,-.9126,0;-.4925,.0863,0;-1.2145,5.4339,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.635,.2124,0;-1.8106,1.1969,0;-2.215,.6168,0;7.8326,.6858,0;7.5726,-.2798,0;8.1854,.0729,0;1.8824,2.8269,0;2.8208,2.4811,0;2.5245,3.1232,0;2.8189,1.3285,0;2.6433,.3441,0;3.2233,.7485,0;4.5825,1.6609,0;4.0827,.7947,0;4.7657,.9779,0;-6.1682,-2.9432,0;-5.5239,-3.708,0;-6.2284,-3.6478,0;-6.1079,-2.2387,0;-5.3431,-1.5944,0;-6.0477,-1.5342,0;-1.79,-3.872,0;-2.3902,-2.5915,0;-4.7591,-3.0637,0;-3.5829,-3.6839,0;5.3015,4.0394,0;1.843,-2.0441,0;-.5972,-2.7796,0;
Duplicates	DB15384_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15384_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15384_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15384_t1.sdf