CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11669_t1 (9369)

Formula C₄₄H₅₇NO₁₇

MW 871.93

InChIKey WLMLBPXCIMUMPA-QZXCXCNPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 62

Number_Rings 6

Number_Bonds 124

Rotat_Bonds 19

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 18

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP 4.46

logP 4.2528

PSA 245.82

MR 214.022

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -680.45092

PM7_Total_Energy_ev -11379.76836

PM7_Electronic_Energy_ev -163176.086

PM7_Dipole_Debye 7.94878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.982

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 651.79

PM7_COSMO_Volue_cubic_ang 1024.45

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 9.982

PM7_Energy_Gap_ev 9.356

PM7_Global_Hardness_ev 4.678

PM7_Global_Softness_ev 0.21376656690893545

PM7_Chemical_Potential_ev -5.304

PM7_Electronigativity_ev 5.304

PM7_Back_Donation_Energy_ev -1.1695

PM7_Electrophilicity_ev 3.006884993587003

OPENEYE_Name [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{E},14~{R},15~{R},16~{S})-4,12-diacetoxy-15-[(2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-5-methyl-hexanoyl]oxy-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-12-en-2-yl] benzoate

SMILES c1ccc(cc1)C(=O)OC2C3C(C(=O)C(=C4C(C(C5C2(C4(C)C)OC(=O)O5)OC(=O)C(C(CC(C)C)NC(=O)OC(C)(C)C)O)C)OC(=O)C)(C(CC6C3(CO6)OC(=O)C)O)C

Canonical_SMILES CC(C[C@@H]([C@H](C(=O)O[C@@H]1[C@H](C)C2=C(OC(=O)C)C(=O)[C@]3([C@H]([C@@H]([C@]4([C@H]1OC(=O)O4)C2(C)C)OC(=O)c1ccccc1)[C@@]1(CO[C@@H]1C[C@@H]3O)OC(=O)C)C)O)NC(=O)OC(C)(C)C)C

InChI 1/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20-21,25-27,29-30,32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/f/h45H

InChI_3D 1S/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20-21,25-27,29-30,32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/b31-28+/t21-,25+,26+,27-,29-,30-,32+,34+,35+,42-,43+,44-/m1/s1

AuxInfo 1/1/N:35,36,29,30,31,37,38,39,32,33,34,1,2,3,4,5,40,16,17,42,8,12,13,6,43,23,21,7,41,19,18,20,9,22,24,11,14,15,10,44,25,26,28,27,45,49,50,56,57,46,48,51,52,47,55,59,60,58,53,61,62,54/E:(1,2)(6,7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s6;;;;;;;w7s9;s8;;s16;s19;s16;s20;s7;s9s20s23;s22s24s25;s17s20s21;s8;s12;s13;s25;s25;s26;;;;;;;s14;s35s36s40;s40s41;s37s38s39;s15s43;d9;d10;d11;d12;d13;d14;d15;s10s22;s10s27;s17s21;s23;s41;s11s24;s12s18;s14s19;s13s28;s15s44;s1;s2;s3;s4;s5;s8;s16;s16;s17;s17;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s42;s43;s45;s56;s57;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.2247,5.7175,0;-2.1907,5.9763,0;.2412,6.8424,0;-2.5543,2.6875,0;0,3.0104,0;-1.4074,8.8958,0;4.5353,4.139,0;-3.4789,7.609,0;-5.3581,7.6776,0;2.7802,6.7906,0;3.0391,4.4105,0;-.7247,6.5835,0;-2.8978,5.2692,0;1.366,5.3764,0;3.0391,5.8247,0;-2.639,4.3033,0;1.8143,7.0495,0;.866,4.5104,0;-1.957,5.0033,0;1.1072,6.3424,0;-1.673,4.0445,0;2.332,5.1176,0;-1.7681,6.8826,0;-2.0162,9.6891,0;5.2424,3.4319,0;-3.2265,6.2079,0;-3.4492,4.0889,0;.3139,5.7336,0;-4.9541,11.4592,0;-6.3468,11.7048,0;-6.0029,5.1116,0;-5.0939,6.195,0;-7.0863,6.0206,0;-5.1996,10.0665,0;-4.0525,8.4282,0;-5.7732,10.8857,0;-4.6261,9.2473,0;-6.0901,6.1078,0;-5.4452,8.6738,0;.3717,7.8338,0;-2.8131,1.7216,0;-.866,3.5104,0;-.4159,9.0263,0;4.7941,5.1049,0;-2.4827,7.6962,0;-4.4518,7.255,0;-3.1836,3.4646,0;-1.6207,3.0458,0;3.7462,5.1176,0;2.5539,8.6355,0;-3.2333,9.0018,0;.866,3.5104,0;-1.7901,7.9719,0;-3.9015,6.7027,0;3.5694,3.8802,0;-6.1772,7.104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6002,6.2631,0;3.2783,6.8342,0;2.8238,7.2887,0;2.6855,4.0569,0;3.3926,4.0569,0;-3.3509,5.0579,0;1.7196,5.73,0;3.4721,6.0747,0;-2.4598,3.8365,0;1.4047,7.3362,0;1.349,4.381,0;-2.2212,7.0939,0;-1.3149,6.6713,0;-1.5567,7.3358,0;-1.6195,9.9935,0;-2.4128,9.3848,0;-2.3205,10.0858,0;4.8889,3.0783,0;5.596,3.7854,0;5.596,3.0783,0;-2.8823,6.5706,0;-3.5706,5.8452,0;-3.5891,6.5521,0;-3.7104,4.5152,0;-3.1879,3.6626,0;-3.8755,3.8277,0;.0095,6.1303,0;-.0828,5.4292,0;.6182,5.3369,0;-4.6673,11.0497,0;-5.2409,11.8688,0;-4.5445,11.746,0;-5.9372,11.9916,0;-6.7564,11.418,0;-6.6336,12.1144,0;-6.501,5.068,0;-5.5048,5.1552,0;-5.9593,4.6135,0;-5.0503,5.6969,0;-5.1374,6.6931,0;-4.5958,6.2385,0;-7.1298,6.5187,0;-7.0427,5.5226,0;-7.5844,5.9771,0;-5.6092,9.7797,0;-4.7901,10.3533,0;-4.4621,8.1414,0;-6.1828,10.5989,0;-4.2165,9.5341,0;-5.8984,8.8851,0;2.2671,9.0451,0;-3.2769,9.4999,0;

Duplicates DB11669_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11669_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11669_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11669_t1.sdf

Formula	C₄₄H₅₇NO₁₇
MW	871.93
InChIKey	WLMLBPXCIMUMPA-QZXCXCNPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	62
Number_Rings	6
Number_Bonds	124
Rotat_Bonds	19
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	18
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	4.46
logP	4.2528
PSA	245.82
MR	214.022
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-680.45092
PM7_Total_Energy_ev	-11379.76836
PM7_Electronic_Energy_ev	-163176.086
PM7_Dipole_Debye	7.94878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.982
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	651.79
PM7_COSMO_Volue_cubic_ang	1024.45
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	9.982
PM7_Energy_Gap_ev	9.356
PM7_Global_Hardness_ev	4.678
PM7_Global_Softness_ev	0.21376656690893545
PM7_Chemical_Potential_ev	-5.304
PM7_Electronigativity_ev	5.304
PM7_Back_Donation_Energy_ev	-1.1695
PM7_Electrophilicity_ev	3.006884993587003
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{E},14~{R},15~{R},16~{S})-4,12-diacetoxy-15-[(2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-5-methyl-hexanoyl]oxy-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-12-en-2-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C3C(C(=O)C(=C4C(C(C5C2(C4(C)C)OC(=O)O5)OC(=O)C(C(CC(C)C)NC(=O)OC(C)(C)C)O)C)OC(=O)C)(C(CC6C3(CO6)OC(=O)C)O)C
Canonical_SMILES	CC(C[C@@H]([C@H](C(=O)O[C@@H]1[C@H](C)C2=C(OC(=O)C)C(=O)[C@]3([C@H]([C@@H]([C@]4([C@H]1OC(=O)O4)C2(C)C)OC(=O)c1ccccc1)[C@@]1(CO[C@@H]1C[C@@H]3O)OC(=O)C)C)O)NC(=O)OC(C)(C)C)C
InChI	1/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20-21,25-27,29-30,32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/f/h45H
InChI_3D	1S/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20-21,25-27,29-30,32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/b31-28+/t21-,25+,26+,27-,29-,30-,32+,34+,35+,42-,43+,44-/m1/s1
AuxInfo	1/1/N:35,36,29,30,31,37,38,39,32,33,34,1,2,3,4,5,40,16,17,42,8,12,13,6,43,23,21,7,41,19,18,20,9,22,24,11,14,15,10,44,25,26,28,27,45,49,50,56,57,46,48,51,52,47,55,59,60,58,53,61,62,54/E:(1,2)(6,7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s6;;;;;;;w7s9;s8;;s16;s19;s16;s20;s7;s9s20s23;s22s24s25;s17s20s21;s8;s12;s13;s25;s25;s26;;;;;;;s14;s35s36s40;s40s41;s37s38s39;s15s43;d9;d10;d11;d12;d13;d14;d15;s10s22;s10s27;s17s21;s23;s41;s11s24;s12s18;s14s19;s13s28;s15s44;s1;s2;s3;s4;s5;s8;s16;s16;s17;s17;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s42;s43;s45;s56;s57;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.2247,5.7175,0;-2.1907,5.9763,0;.2412,6.8424,0;-2.5543,2.6875,0;0,3.0104,0;-1.4074,8.8958,0;4.5353,4.139,0;-3.4789,7.609,0;-5.3581,7.6776,0;2.7802,6.7906,0;3.0391,4.4105,0;-.7247,6.5835,0;-2.8978,5.2692,0;1.366,5.3764,0;3.0391,5.8247,0;-2.639,4.3033,0;1.8143,7.0495,0;.866,4.5104,0;-1.957,5.0033,0;1.1072,6.3424,0;-1.673,4.0445,0;2.332,5.1176,0;-1.7681,6.8826,0;-2.0162,9.6891,0;5.2424,3.4319,0;-3.2265,6.2079,0;-3.4492,4.0889,0;.3139,5.7336,0;-4.9541,11.4592,0;-6.3468,11.7048,0;-6.0029,5.1116,0;-5.0939,6.195,0;-7.0863,6.0206,0;-5.1996,10.0665,0;-4.0525,8.4282,0;-5.7732,10.8857,0;-4.6261,9.2473,0;-6.0901,6.1078,0;-5.4452,8.6738,0;.3717,7.8338,0;-2.8131,1.7216,0;-.866,3.5104,0;-.4159,9.0263,0;4.7941,5.1049,0;-2.4827,7.6962,0;-4.4518,7.255,0;-3.1836,3.4646,0;-1.6207,3.0458,0;3.7462,5.1176,0;2.5539,8.6355,0;-3.2333,9.0018,0;.866,3.5104,0;-1.7901,7.9719,0;-3.9015,6.7027,0;3.5694,3.8802,0;-6.1772,7.104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6002,6.2631,0;3.2783,6.8342,0;2.8238,7.2887,0;2.6855,4.0569,0;3.3926,4.0569,0;-3.3509,5.0579,0;1.7196,5.73,0;3.4721,6.0747,0;-2.4598,3.8365,0;1.4047,7.3362,0;1.349,4.381,0;-2.2212,7.0939,0;-1.3149,6.6713,0;-1.5567,7.3358,0;-1.6195,9.9935,0;-2.4128,9.3848,0;-2.3205,10.0858,0;4.8889,3.0783,0;5.596,3.7854,0;5.596,3.0783,0;-2.8823,6.5706,0;-3.5706,5.8452,0;-3.5891,6.5521,0;-3.7104,4.5152,0;-3.1879,3.6626,0;-3.8755,3.8277,0;.0095,6.1303,0;-.0828,5.4292,0;.6182,5.3369,0;-4.6673,11.0497,0;-5.2409,11.8688,0;-4.5445,11.746,0;-5.9372,11.9916,0;-6.7564,11.418,0;-6.6336,12.1144,0;-6.501,5.068,0;-5.5048,5.1552,0;-5.9593,4.6135,0;-5.0503,5.6969,0;-5.1374,6.6931,0;-4.5958,6.2385,0;-7.1298,6.5187,0;-7.0427,5.5226,0;-7.5844,5.9771,0;-5.6092,9.7797,0;-4.7901,10.3533,0;-4.4621,8.1414,0;-6.1828,10.5989,0;-4.2165,9.5341,0;-5.8984,8.8851,0;2.2671,9.0451,0;-3.2769,9.4999,0;
Duplicates	DB11669_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11669_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11669_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11669_t1.sdf