CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01248_t1 (1472)

Formula C₄₃H₅₃NO₁₄

MW 807.89

InChIKey ROQZUJKOMJECOM-UWJYMYAYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 116

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 15

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.79

logP 3.7945

PSA 221.29

MR 204.766

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -541.20325

PM7_Total_Energy_ev -10316.86091

PM7_Electronic_Energy_ev -145003.51675

PM7_Dipole_Debye 3.53036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 607.3

PM7_COSMO_Volue_cubic_ang 953.46

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 8.913

PM7_Global_Hardness_ev 4.4565

PM7_Global_Softness_ev 0.22439133849433412

PM7_Chemical_Potential_ev -5.2355

PM7_Electronigativity_ev 5.2355

PM7_Back_Donation_Energy_ev -1.114125

PM7_Electrophilicity_ev 3.07533493212162

OPENEYE_Name [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},13~{S},14~{R},15~{S})-4-acetoxy-15-[(2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadecan-2-yl] benzoate

SMILES c1ccc(cc1)C(=O)OC2C3C(C(=O)C(=O)C4C(C(CC2(C4(C)C)O)OC(=O)C(C(c5ccccc5)NC(=O)OC(C)(C)C)O)C)(C(CC6C3(CO6)OC(=O)C)O)C

Canonical_SMILES CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)OC(C)(C)C)O)[C@@H]([C@@H](C2(C)C)C(=O)C1=O)C)C)O

InChI 1/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,22,26-30,32-33,35,46,48,53H,19-21H2,1-8H3,(H,44,52)/f/h44H

InChI_3D 1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,22,26-30,32-33,35,46,48,53H,19-21H2,1-8H3,(H,44,52)/t22-,26-,27-,28+,29+,30-,32+,33-,35-,41+,42-,43+/m0/s1

AuxInfo 1/1/N:33,34,38,39,40,35,36,37,2,1,5,6,3,4,9,10,7,8,21,20,22,14,17,12,11,24,27,26,13,41,23,42,25,15,28,16,18,19,43,29,30,32,31,44,47,52,51,54,45,46,48,49,53,50,56,55,57,58/E:(3,4,5)(6,7)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;s11;;;;;;;s13s15;s14s20;;s21;s21;s25;s13;s15s25s27;s20s28s29;s22s25s26;s14;s17;s29;s29;s30;;;;s12;s18s41;s38s39s40;s19s41;d15;d16;d17;d18;d19;s22s26;d23;s27;s31;s42;s16s28;s18s24;s17s32;s19s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s20;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s42;s44;s52;s53;s54;/rC:6.8851,-3.3706,0;1.276,-4.9811,0;6.8856,-2.3706,0;6.0216,-3.8752,0;1.1032,-3.9961,0;.513,-5.6277,0;6.0139,-1.87,0;5.1499,-3.3746,0;.158,-3.6542,0;-.4322,-5.2857,0;5.1417,-2.3695,0;-.6145,-4.2972,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;6.737,.4631,0;-1.5798,-1.8212,0;-3.9653,-4.006,0;.8733,-.5008,0;5.2184,1.7248,0;4.843,-.6632,0;1.6457,2.3918,0;;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;-6.4353,-4.9544,0;-5.0262,-5.0749,0;-6.3147,-3.5453,0;-2.2602,-3.7019,0;-1.92,-2.7616,0;-5.6705,-4.3101,0;-3.2005,-3.3617,0;3.0742,3.3266,0;2.7592,-2,0;6.4794,1.4293,0;-2.2241,-1.0564,0;-3.7897,-4.9905,0;5.7182,-.1594,0;1.2361,3.3041,0;5.4717,3.5692,0;2.1971,-1.691,0;-2.8603,-2.4214,0;3.6218,-.498,0;-.5953,-1.6456,0;6.029,-.2431,0;-4.9057,-3.6658,0;7.3187,-3.6196,0;1.7461,-5.1512,0;7.3184,-2.1202,0;6.0235,-4.3752,0;1.4861,-3.6746,0;.6015,-6.1198,0;6.0143,-1.37,0;4.7182,-3.6269,0;.0717,-3.1617,0;-.8137,-5.609,0;.5563,1.9096,0;-.1729,1.4811,0;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;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;-6.1131,-5.3368,0;-6.7574,-4.572,0;-6.8176,-5.2765,0;-5.4086,-5.397,0;-4.6438,-4.7527,0;-4.704,-5.4573,0;-5.9323,-3.2232,0;-6.6971,-3.8674,0;-6.6369,-3.1629,0;-2.4303,-4.1721,0;-1.4498,-2.9316,0;-3.2883,-2.8695,0;5.3015,4.0394,0;1.843,-2.0441,0;-2.9481,-1.9291,0;

Duplicates DB01248_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01248_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01248_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01248_t1.sdf

Formula	C₄₃H₅₃NO₁₄
MW	807.89
InChIKey	ROQZUJKOMJECOM-UWJYMYAYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	116
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	15
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.79
logP	3.7945
PSA	221.29
MR	204.766
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-541.20325
PM7_Total_Energy_ev	-10316.86091
PM7_Electronic_Energy_ev	-145003.51675
PM7_Dipole_Debye	3.53036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	607.3
PM7_COSMO_Volue_cubic_ang	953.46
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	8.913
PM7_Global_Hardness_ev	4.4565
PM7_Global_Softness_ev	0.22439133849433412
PM7_Chemical_Potential_ev	-5.2355
PM7_Electronigativity_ev	5.2355
PM7_Back_Donation_Energy_ev	-1.114125
PM7_Electrophilicity_ev	3.07533493212162
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},13~{S},14~{R},15~{S})-4-acetoxy-15-[(2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadecan-2-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C3C(C(=O)C(=O)C4C(C(CC2(C4(C)C)O)OC(=O)C(C(c5ccccc5)NC(=O)OC(C)(C)C)O)C)(C(CC6C3(CO6)OC(=O)C)O)C
Canonical_SMILES	CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)OC(C)(C)C)O)[C@@H]([C@@H](C2(C)C)C(=O)C1=O)C)C)O
InChI	1/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,22,26-30,32-33,35,46,48,53H,19-21H2,1-8H3,(H,44,52)/f/h44H
InChI_3D	1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,22,26-30,32-33,35,46,48,53H,19-21H2,1-8H3,(H,44,52)/t22-,26-,27-,28+,29+,30-,32+,33-,35-,41+,42-,43+/m0/s1
AuxInfo	1/1/N:33,34,38,39,40,35,36,37,2,1,5,6,3,4,9,10,7,8,21,20,22,14,17,12,11,24,27,26,13,41,23,42,25,15,28,16,18,19,43,29,30,32,31,44,47,52,51,54,45,46,48,49,53,50,56,55,57,58/E:(3,4,5)(6,7)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;s11;;;;;;;s13s15;s14s20;;s21;s21;s25;s13;s15s25s27;s20s28s29;s22s25s26;s14;s17;s29;s29;s30;;;;s12;s18s41;s38s39s40;s19s41;d15;d16;d17;d18;d19;s22s26;d23;s27;s31;s42;s16s28;s18s24;s17s32;s19s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s20;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s42;s44;s52;s53;s54;/rC:6.8851,-3.3706,0;1.276,-4.9811,0;6.8856,-2.3706,0;6.0216,-3.8752,0;1.1032,-3.9961,0;.513,-5.6277,0;6.0139,-1.87,0;5.1499,-3.3746,0;.158,-3.6542,0;-.4322,-5.2857,0;5.1417,-2.3695,0;-.6145,-4.2972,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;6.737,.4631,0;-1.5798,-1.8212,0;-3.9653,-4.006,0;.8733,-.5008,0;5.2184,1.7248,0;4.843,-.6632,0;1.6457,2.3918,0;;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;-6.4353,-4.9544,0;-5.0262,-5.0749,0;-6.3147,-3.5453,0;-2.2602,-3.7019,0;-1.92,-2.7616,0;-5.6705,-4.3101,0;-3.2005,-3.3617,0;3.0742,3.3266,0;2.7592,-2,0;6.4794,1.4293,0;-2.2241,-1.0564,0;-3.7897,-4.9905,0;5.7182,-.1594,0;1.2361,3.3041,0;5.4717,3.5692,0;2.1971,-1.691,0;-2.8603,-2.4214,0;3.6218,-.498,0;-.5953,-1.6456,0;6.029,-.2431,0;-4.9057,-3.6658,0;7.3187,-3.6196,0;1.7461,-5.1512,0;7.3184,-2.1202,0;6.0235,-4.3752,0;1.4861,-3.6746,0;.6015,-6.1198,0;6.0143,-1.37,0;4.7182,-3.6269,0;.0717,-3.1617,0;-.8137,-5.609,0;.5563,1.9096,0;-.1729,1.4811,0;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;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;-6.1131,-5.3368,0;-6.7574,-4.572,0;-6.8176,-5.2765,0;-5.4086,-5.397,0;-4.6438,-4.7527,0;-4.704,-5.4573,0;-5.9323,-3.2232,0;-6.6971,-3.8674,0;-6.6369,-3.1629,0;-2.4303,-4.1721,0;-1.4498,-2.9316,0;-3.2883,-2.8695,0;5.3015,4.0394,0;1.843,-2.0441,0;-2.9481,-1.9291,0;
Duplicates	DB01248_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01248_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01248_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01248_t1.sdf