CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12984_t0 (10749)

Formula C₄₅H₅₃NO₁₄

MW 831.91

InChIKey DXOJIXGRFSHVKA-UXVJKGHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 60

Number_Rings 7

Number_Bonds 119

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 15

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 4.02

logP 4.8604

PSA 210.29

MR 211.715

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -504.26554

PM7_Total_Energy_ev -10561.64201

PM7_Electronic_Energy_ev -145532.85561

PM7_Dipole_Debye 10.53735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.534

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 672.58

PM7_COSMO_Volue_cubic_ang 992.51

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 9.534

PM7_Energy_Gap_ev 8.993

PM7_Global_Hardness_ev 4.4965

PM7_Global_Softness_ev 0.2223951962637607

PM7_Chemical_Potential_ev -5.0375

PM7_Electronigativity_ev 5.0375

PM7_Back_Donation_Energy_ev -1.124125

PM7_Electrophilicity_ev 2.821795424218837

OPENEYE_Name [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},11~{R},13~{R},16~{S})-4,13-diacetoxy-16-[(2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.0^{3,11}.0^{4,7}.0^{9,11}]octadec-14-en-2-yl] benzoate

SMILES c1ccc(cc1)C(=O)OC2C3C4(C(=O)C(C5=C(C(CC2(C5(C)C)O)OC(=O)C(C(c6ccccc6)NC(=O)OC(C)(C)C)O)C)OC(=O)C)CC4CC7C3(CO7)OC(=O)C

Canonical_SMILES CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@@H]2[C@]([C@H]3[C@@H]([C@]3(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O)C3)(C)C)O)OC(=O)c1ccccc1)(CO2)OC(=O)C

InChI 1/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53)/f/h46H

InChI_3D 1S/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53)/t28-,29+,30-,32+,33-,34-,35+,37+,43-,44+,45-/m1/s1

AuxInfo 1/1/N:35,36,37,40,41,42,38,39,2,1,5,6,3,4,9,10,7,8,22,23,21,24,14,17,18,12,11,27,26,29,13,43,44,25,28,15,30,16,19,20,45,31,32,34,33,46,49,50,55,47,48,51,52,54,53,57,58,56,59,60/E:(4,5,6)(7,8)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s11;;;;;;;;;s13s15;s14s21;s22s23;;s22;s28;s13;s15s23s27s28;s21s30s31;s24s28s29;s14;s17;s18;s31;s31;;;;s12;s19s43;s40s41s42;s20s43;d15;d16;d17;d18;d19;d20;s24s29;s33;s44;s16s30;s17s25;s19s26;s18s34;s20s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s44;s46;s54;s55;/rC:;4.7549,.8712,0;-.8675,.4975,0;.8675,.4975,0;4.1438,1.6629,0;5.7468,.9989,0;-.8675,1.5027,0;.8675,1.5027,0;4.5285,2.5915,0;6.1314,1.9276,0;0,2.0104,0;5.5243,2.7286,0;1.2247,5.7175,0;2.2162,5.848,0;-.2412,6.8424,0;0,3.0104,0;-.1413,8.8335,0;-4.5819,4.2516,0;4.3462,5.1108,0;7.9112,4.5715,0;2.9816,7.6958,0;-2.7802,6.7906,0;-.8484,7.3083,0;-3.0391,4.4105,0;.7247,6.5835,0;2.5989,6.7719,0;-1.8143,7.0495,0;-1.366,5.3764,0;-3.0391,5.8247,0;-.866,4.5104,0;4.1576,8.0109,0;-1.1072,6.3424,0;3.3642,8.6197,0;-2.332,5.1176,0;2.825,5.0547,0;-.1413,9.8335,0;-5.5819,4.2516,0;4.5403,7.087,0;2.7692,6.9456,0;9.3674,6.7805,0;7.9652,6.965,0;9.1828,5.3783,0;6.1939,4.3454,0;5.2701,4.7281,0;8.574,6.1717,0;7.1178,3.9627,0;-.3717,7.8338,0;.866,3.5104,0;-1.0073,8.3335,0;-4.0819,3.3856,0;3.5528,4.502,0;8.8351,4.1888,0;-3.7462,5.1176,0;1.6292,8.8481,0;5.6528,5.652,0;-.866,3.5104,0;.7247,8.3335,0;4.2157,6.1022,0;-4.082,5.1176,0;7.7807,5.5629,0;0,-.5,0;4.5636,.4093,0;-1.3001,.2469,0;1.3001,.2469,0;3.6482,1.5969,0;6.0506,.6018,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2229,2.9873,0;6.6273,1.9914,0;3.4435,7.5045,0;2.5196,7.8871,0;-3.2783,6.8342,0;-2.8238,7.2887,0;-.892,7.8064,0;-.3503,7.2647,0;-2.6855,4.0569,0;-3.3926,4.0569,0;1.2077,6.7129,0;2.1369,6.9633,0;-1.9437,7.5324,0;-.8703,5.4417,0;-3.4721,6.0747,0;-1.349,4.381,0;3.2216,5.3591,0;2.4283,4.7503,0;3.1293,4.658,0;-.6413,9.8335,0;.3587,9.8335,0;-.1413,10.3335,0;-5.5819,3.7516,0;-5.5819,4.7516,0;-6.0819,4.2516,0;5.0022,7.2784,0;4.0783,6.8957,0;4.7316,6.6251,0;2.4648,7.3423,0;3.0736,6.5489,0;2.3725,6.6412,0;9.6717,6.3838,0;9.063,7.1771,0;9.764,7.0848,0;8.3619,7.2694,0;7.5686,6.6607,0;7.6609,7.3617,0;9.5794,5.6827,0;8.7861,5.074,0;9.4871,4.9817,0;6.3853,4.8073,0;5.0787,4.2661,0;7.1831,3.467,0;1.4379,9.31,0;6.1485,5.7172,0;

Duplicates DB12984_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12984_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12984_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12984_t0.sdf

Formula	C₄₅H₅₃NO₁₄
MW	831.91
InChIKey	DXOJIXGRFSHVKA-UXVJKGHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	60
Number_Rings	7
Number_Bonds	119
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	15
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	4.02
logP	4.8604
PSA	210.29
MR	211.715
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-504.26554
PM7_Total_Energy_ev	-10561.64201
PM7_Electronic_Energy_ev	-145532.85561
PM7_Dipole_Debye	10.53735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.534
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	672.58
PM7_COSMO_Volue_cubic_ang	992.51
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	9.534
PM7_Energy_Gap_ev	8.993
PM7_Global_Hardness_ev	4.4965
PM7_Global_Softness_ev	0.2223951962637607
PM7_Chemical_Potential_ev	-5.0375
PM7_Electronigativity_ev	5.0375
PM7_Back_Donation_Energy_ev	-1.124125
PM7_Electrophilicity_ev	2.821795424218837
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},11~{R},13~{R},16~{S})-4,13-diacetoxy-16-[(2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.0^{3,11}.0^{4,7}.0^{9,11}]octadec-14-en-2-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C3C4(C(=O)C(C5=C(C(CC2(C5(C)C)O)OC(=O)C(C(c6ccccc6)NC(=O)OC(C)(C)C)O)C)OC(=O)C)CC4CC7C3(CO7)OC(=O)C
Canonical_SMILES	CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@@H]2[C@]([C@H]3[C@@H]([C@]3(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O)C3)(C)C)O)OC(=O)c1ccccc1)(CO2)OC(=O)C
InChI	1/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53)/f/h46H
InChI_3D	1S/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53)/t28-,29+,30-,32+,33-,34-,35+,37+,43-,44+,45-/m1/s1
AuxInfo	1/1/N:35,36,37,40,41,42,38,39,2,1,5,6,3,4,9,10,7,8,22,23,21,24,14,17,18,12,11,27,26,29,13,43,44,25,28,15,30,16,19,20,45,31,32,34,33,46,49,50,55,47,48,51,52,54,53,57,58,56,59,60/E:(4,5,6)(7,8)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s11;;;;;;;;;s13s15;s14s21;s22s23;;s22;s28;s13;s15s23s27s28;s21s30s31;s24s28s29;s14;s17;s18;s31;s31;;;;s12;s19s43;s40s41s42;s20s43;d15;d16;d17;d18;d19;d20;s24s29;s33;s44;s16s30;s17s25;s19s26;s18s34;s20s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s44;s46;s54;s55;/rC:;4.7549,.8712,0;-.8675,.4975,0;.8675,.4975,0;4.1438,1.6629,0;5.7468,.9989,0;-.8675,1.5027,0;.8675,1.5027,0;4.5285,2.5915,0;6.1314,1.9276,0;0,2.0104,0;5.5243,2.7286,0;1.2247,5.7175,0;2.2162,5.848,0;-.2412,6.8424,0;0,3.0104,0;-.1413,8.8335,0;-4.5819,4.2516,0;4.3462,5.1108,0;7.9112,4.5715,0;2.9816,7.6958,0;-2.7802,6.7906,0;-.8484,7.3083,0;-3.0391,4.4105,0;.7247,6.5835,0;2.5989,6.7719,0;-1.8143,7.0495,0;-1.366,5.3764,0;-3.0391,5.8247,0;-.866,4.5104,0;4.1576,8.0109,0;-1.1072,6.3424,0;3.3642,8.6197,0;-2.332,5.1176,0;2.825,5.0547,0;-.1413,9.8335,0;-5.5819,4.2516,0;4.5403,7.087,0;2.7692,6.9456,0;9.3674,6.7805,0;7.9652,6.965,0;9.1828,5.3783,0;6.1939,4.3454,0;5.2701,4.7281,0;8.574,6.1717,0;7.1178,3.9627,0;-.3717,7.8338,0;.866,3.5104,0;-1.0073,8.3335,0;-4.0819,3.3856,0;3.5528,4.502,0;8.8351,4.1888,0;-3.7462,5.1176,0;1.6292,8.8481,0;5.6528,5.652,0;-.866,3.5104,0;.7247,8.3335,0;4.2157,6.1022,0;-4.082,5.1176,0;7.7807,5.5629,0;0,-.5,0;4.5636,.4093,0;-1.3001,.2469,0;1.3001,.2469,0;3.6482,1.5969,0;6.0506,.6018,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2229,2.9873,0;6.6273,1.9914,0;3.4435,7.5045,0;2.5196,7.8871,0;-3.2783,6.8342,0;-2.8238,7.2887,0;-.892,7.8064,0;-.3503,7.2647,0;-2.6855,4.0569,0;-3.3926,4.0569,0;1.2077,6.7129,0;2.1369,6.9633,0;-1.9437,7.5324,0;-.8703,5.4417,0;-3.4721,6.0747,0;-1.349,4.381,0;3.2216,5.3591,0;2.4283,4.7503,0;3.1293,4.658,0;-.6413,9.8335,0;.3587,9.8335,0;-.1413,10.3335,0;-5.5819,3.7516,0;-5.5819,4.7516,0;-6.0819,4.2516,0;5.0022,7.2784,0;4.0783,6.8957,0;4.7316,6.6251,0;2.4648,7.3423,0;3.0736,6.5489,0;2.3725,6.6412,0;9.6717,6.3838,0;9.063,7.1771,0;9.764,7.0848,0;8.3619,7.2694,0;7.5686,6.6607,0;7.6609,7.3617,0;9.5794,5.6827,0;8.7861,5.074,0;9.4871,4.9817,0;6.3853,4.8073,0;5.0787,4.2661,0;7.1831,3.467,0;1.4379,9.31,0;6.1485,5.7172,0;
Duplicates	DB12984_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12984_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12984_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12984_t0.sdf