CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12633_t1 (10410)

Formula C₄₉H₅₅NO₁₄S

MW 914.03

InChIKey LYFHWCVOUMIJGN-VQOIMOGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 65

Number_Rings 7

Number_Bonds 126

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 11

ONatoms 15

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 5.39

logP 5.6765

PSA 235.59

MR 236.087

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -473.70634

PM7_Total_Energy_ev -11255.76262

PM7_Electronic_Energy_ev -168548.49543

PM7_Dipole_Debye 1.09182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 658.92

PM7_COSMO_Volue_cubic_ang 1064.87

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 2.81760385595921

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

SMILES c1ccc(cc1)C(=O)NC(c2ccccc2)C(C(=O)OC3C(C4=C(C(=O)C5(C(C(C(C3)(C4(C)C)O)OC(=O)c6ccccc6)C7(COC7CC5OCSC)OC(=O)C)C)OC(=O)C)C)O

Canonical_SMILES CSCO[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)C(=O)C(=C1[C@@H](C)[C@H](C[C@@]([C@H]2OC(=O)c2ccccc2)(C1(C)C)O)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)OC(=O)C)OC(=O)C

InChI 1/C49H55NO14S/c1-27-33(62-45(57)38(53)37(30-17-11-8-12-18-30)50-43(55)31-19-13-9-14-20-31)24-49(58)42(63-44(56)32-21-15-10-16-22-32)40-47(6,41(54)39(61-28(2)51)36(27)46(49,4)5)34(60-26-65-7)23-35-48(40,25-59-35)64-29(3)52/h8-22,27,33-35,37-38,40,42,53,58H,23-26H2,1-7H3,(H,50,55)/f/h50H

InChI_3D 1S/C49H55NO14S/c1-27-33(62-45(57)38(53)37(30-17-11-8-12-18-30)50-43(55)31-19-13-9-14-20-31)24-49(58)42(63-44(56)32-21-15-10-16-22-32)40-47(6,41(54)39(61-28(2)51)36(27)46(49,4)5)34(60-26-65-7)23-35-48(40,25-59-35)64-29(3)52/h8-22,27,33-35,37-38,40,42,53,58H,23-26H2,1-7H3,(H,50,55)/b39-36+/t27-,33-,34-,35+,37-,38+,40-,42-,47+,48-,49+/m0/s1

AuxInfo 1/1/N:40,41,42,43,44,45,46,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,28,27,29,47,20,24,25,18,16,17,31,34,33,19,48,49,30,32,21,35,22,23,26,36,37,39,38,50,54,55,59,51,52,53,56,58,57,64,61,62,60,63,65/E:(4,5)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s19;;s16;s17;;;;;;;w19s21;s20s27;;s28;s28;s32;s19;s21s32s34;s27s35s36;s29s32s33;s20;s24;s25;s36;s36;s37;;;s18;s26s48;s22s48;d21;d22;d23;d24;d25;d26;s29s33;s38;s49;s23s35;s24s30;s26s31;s25s39;s34s47;s46s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s27;s27;s28;s28;s29;s29;s31;s32;s33;s34;s35;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s49;s50;s58;s59;/rC:-6.2069,-1.3532,0;6.8851,-3.3706,0;-3.5394,-7.238,0;-6.0342,-2.3382,0;-5.444,-.7066,0;6.8856,-2.3706,0;6.0216,-3.8752,0;-4.1859,-6.4751,0;-2.5544,-7.0653,0;-5.089,-2.6801,0;-4.4988,-1.0486,0;6.0139,-1.87,0;5.1499,-3.3746,0;-3.844,-5.5298,0;-2.2124,-6.1201,0;-4.3165,-2.0371,0;5.1417,-2.3695,0;-2.8555,-5.3475,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;-3.3761,-2.3773,0;3.6241,-1.498,0;-.066,4.0896,0;6.737,.4631,0;-1.5798,-1.8212,0;.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;-.4756,5.0019,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;3.6464,3.4683,0;7.4042,5.8639,0;6.1159,4.3341,0;-2.2602,-3.7019,0;-1.92,-2.7616,0;-3.2005,-3.3617,0;3.0742,3.3266,0;-2.6113,-1.733,0;2.7592,-2,0;-.6512,3.2788,0;6.4794,1.4293,0;-2.2241,-1.0564,0;5.7182,-.1594,0;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;5.4717,3.5692,0;6.7601,5.099,0;-6.6771,-1.1831,0;7.3187,-3.6196,0;-3.7095,-7.7082,0;-6.4171,-2.6597,0;-5.5325,-.2145,0;7.3184,-2.1202,0;6.0235,-4.3752,0;-4.678,-6.5636,0;-2.2328,-7.4482,0;-5.0027,-3.1726,0;-4.1173,-.7253,0;6.0143,-1.37,0;4.7182,-3.6269,0;-4.1672,-5.1484,0;-1.72,-6.0337,0;-.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;3.9035,.9701,0;4.782,.9669,0;4.024,2.6145,0;2.6258,-.4831,0;-1.635,.2124,0;-1.8106,1.1969,0;-2.215,.6168,0;-.9317,4.7971,0;-.0195,5.2067,0;-.6804,5.458,0;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;3.1491,3.5197,0;4.1438,3.4169,0;3.6979,3.9657,0;7.0218,6.186,0;7.7867,5.5418,0;7.7263,6.2463,0;5.7334,4.6562,0;6.4983,4.012,0;-1.79,-3.872,0;-2.3902,-2.5915,0;-3.5829,-3.6839,0;1.843,-2.0441,0;-.5972,-2.7796,0;

Duplicates DB12633_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12633_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12633_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12633_t1.sdf

Formula	C₄₉H₅₅NO₁₄S
MW	914.03
InChIKey	LYFHWCVOUMIJGN-VQOIMOGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	65
Number_Rings	7
Number_Bonds	126
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	11
ONatoms	15
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	5.39
logP	5.6765
PSA	235.59
MR	236.087
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-473.70634
PM7_Total_Energy_ev	-11255.76262
PM7_Electronic_Energy_ev	-168548.49543
PM7_Dipole_Debye	1.09182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	658.92
PM7_COSMO_Volue_cubic_ang	1064.87
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	2.81760385595921
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{E},14~{R},15~{S})-4,12-diacetoxy-15-[(2~{R},3~{S})-3-benzamido-2-hydroxy-3-phenyl-propanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-12-en-2-yl] benzoate
SMILES	c1ccc(cc1)C(=O)NC(c2ccccc2)C(C(=O)OC3C(C4=C(C(=O)C5(C(C(C(C3)(C4(C)C)O)OC(=O)c6ccccc6)C7(COC7CC5OCSC)OC(=O)C)C)OC(=O)C)C)O
Canonical_SMILES	CSCO[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)C(=O)C(=C1[C@@H](C)[C@H](C[C@@]([C@H]2OC(=O)c2ccccc2)(C1(C)C)O)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)OC(=O)C)OC(=O)C
InChI	1/C49H55NO14S/c1-27-33(62-45(57)38(53)37(30-17-11-8-12-18-30)50-43(55)31-19-13-9-14-20-31)24-49(58)42(63-44(56)32-21-15-10-16-22-32)40-47(6,41(54)39(61-28(2)51)36(27)46(49,4)5)34(60-26-65-7)23-35-48(40,25-59-35)64-29(3)52/h8-22,27,33-35,37-38,40,42,53,58H,23-26H2,1-7H3,(H,50,55)/f/h50H
InChI_3D	1S/C49H55NO14S/c1-27-33(62-45(57)38(53)37(30-17-11-8-12-18-30)50-43(55)31-19-13-9-14-20-31)24-49(58)42(63-44(56)32-21-15-10-16-22-32)40-47(6,41(54)39(61-28(2)51)36(27)46(49,4)5)34(60-26-65-7)23-35-48(40,25-59-35)64-29(3)52/h8-22,27,33-35,37-38,40,42,53,58H,23-26H2,1-7H3,(H,50,55)/b39-36+/t27-,33-,34-,35+,37-,38+,40-,42-,47+,48-,49+/m0/s1
AuxInfo	1/1/N:40,41,42,43,44,45,46,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,28,27,29,47,20,24,25,18,16,17,31,34,33,19,48,49,30,32,21,35,22,23,26,36,37,39,38,50,54,55,59,51,52,53,56,58,57,64,61,62,60,63,65/E:(4,5)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s19;;s16;s17;;;;;;;w19s21;s20s27;;s28;s28;s32;s19;s21s32s34;s27s35s36;s29s32s33;s20;s24;s25;s36;s36;s37;;;s18;s26s48;s22s48;d21;d22;d23;d24;d25;d26;s29s33;s38;s49;s23s35;s24s30;s26s31;s25s39;s34s47;s46s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s27;s27;s28;s28;s29;s29;s31;s32;s33;s34;s35;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s49;s50;s58;s59;/rC:-6.2069,-1.3532,0;6.8851,-3.3706,0;-3.5394,-7.238,0;-6.0342,-2.3382,0;-5.444,-.7066,0;6.8856,-2.3706,0;6.0216,-3.8752,0;-4.1859,-6.4751,0;-2.5544,-7.0653,0;-5.089,-2.6801,0;-4.4988,-1.0486,0;6.0139,-1.87,0;5.1499,-3.3746,0;-3.844,-5.5298,0;-2.2124,-6.1201,0;-4.3165,-2.0371,0;5.1417,-2.3695,0;-2.8555,-5.3475,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;-3.3761,-2.3773,0;3.6241,-1.498,0;-.066,4.0896,0;6.737,.4631,0;-1.5798,-1.8212,0;.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;-.4756,5.0019,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;3.6464,3.4683,0;7.4042,5.8639,0;6.1159,4.3341,0;-2.2602,-3.7019,0;-1.92,-2.7616,0;-3.2005,-3.3617,0;3.0742,3.3266,0;-2.6113,-1.733,0;2.7592,-2,0;-.6512,3.2788,0;6.4794,1.4293,0;-2.2241,-1.0564,0;5.7182,-.1594,0;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;5.4717,3.5692,0;6.7601,5.099,0;-6.6771,-1.1831,0;7.3187,-3.6196,0;-3.7095,-7.7082,0;-6.4171,-2.6597,0;-5.5325,-.2145,0;7.3184,-2.1202,0;6.0235,-4.3752,0;-4.678,-6.5636,0;-2.2328,-7.4482,0;-5.0027,-3.1726,0;-4.1173,-.7253,0;6.0143,-1.37,0;4.7182,-3.6269,0;-4.1672,-5.1484,0;-1.72,-6.0337,0;-.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;3.9035,.9701,0;4.782,.9669,0;4.024,2.6145,0;2.6258,-.4831,0;-1.635,.2124,0;-1.8106,1.1969,0;-2.215,.6168,0;-.9317,4.7971,0;-.0195,5.2067,0;-.6804,5.458,0;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;3.1491,3.5197,0;4.1438,3.4169,0;3.6979,3.9657,0;7.0218,6.186,0;7.7867,5.5418,0;7.7263,6.2463,0;5.7334,4.6562,0;6.4983,4.012,0;-1.79,-3.872,0;-2.3902,-2.5915,0;-3.5829,-3.6839,0;1.843,-2.0441,0;-.5972,-2.7796,0;
Duplicates	DB12633_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12633_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12633_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12633_t1.sdf