CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109200_p0 (9865)

Formula C₄₅H₆₈N₂O₁₂

MW 829.04

InChIKey WVRCLCOTWJZVSE-UXVJKGHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 59

Number_Rings 6

Number_Bonds 132

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 14

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 5.6

logP 5.4546

PSA 171.55

MR 218.969

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -489.15895

PM7_Total_Energy_ev -10360.22078

PM7_Electronic_Energy_ev -151633.96355

PM7_Dipole_Debye 4.48945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev 0.163

PM7_COSMO_Area_square_ang 682.76

PM7_COSMO_Volue_cubic_ang 1034.88

PM7_Electron_Affinity_ev -0.163

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 9.082

PM7_Global_Hardness_ev 4.541

PM7_Global_Softness_ev 0.22021581149526537

PM7_Chemical_Potential_ev -4.378

PM7_Electronigativity_ev 4.378

PM7_Back_Donation_Energy_ev -1.13525

PM7_Electrophilicity_ev 2.1104254569478087

OPENEYE_Name [(2~{R},4~{S},6~{S},7~{R},10~{R},13~{S},14~{R},15~{S},16~{S},18~{S})-13-acetoxy-15-benzyloxy-4-[(dimethylamino)methyl]-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.0^{2,6}.0^{7,14}.0^{10,13}]icos-1(19)-en-18-yl] (2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-4,4-dimethyl-pentanoate

SMILES c1ccc(cc1)COC2C3C(CCC4C3(CO4)OC(=O)C)(C5C(C6=C(C(CC2(C6(C)C)O)OC(=O)C(C(C(C)(C)C)NC(=O)OC(C)(C)C)O)C)OC(O5)CN(C)C)C

Canonical_SMILES CN(C[C@@H]1O[C@H]2[C@@H](O1)[C@]1(C)CC[C@@H]3[C@]([C@H]1[C@@H]([C@]1(C(C2=C(C)[C@H](C1)OC(=O)[C@@H]([C@H](C(C)(C)C)NC(=O)OC(C)(C)C)O)(C)C)O)OCc1ccccc1)(CO3)OC(=O)C)C

InChI 1/C45H68N2O12/c1-25-28(55-38(50)32(49)35(40(3,4)5)46-39(51)59-41(6,7)8)21-45(52)37(53-23-27-17-15-14-16-18-27)34-43(11,20-19-29-44(34,24-54-29)58-26(2)48)36-33(31(25)42(45,9)10)56-30(57-36)22-47(12)13/h14-18,28-30,32-37,49,52H,19-24H2,1-13H3,(H,46,51)/f/h46H

InChI_3D 1S/C45H68N2O12/c1-25-28(55-38(50)32(49)35(40(3,4)5)46-39(51)59-41(6,7)8)21-45(52)37(53-23-27-17-15-14-16-18-27)34-43(11,20-19-29-44(34,24-54-29)58-26(2)48)36-33(31(25)42(45,9)10)56-30(57-36)22-47(12)13/h14-18,28-30,32-37,49,52H,19-24H2,1-13H3,(H,46,51)/t28-,29+,30+,32+,33+,34-,35+,36+,37-,43+,44-,45+/m0/s1

AuxInfo 1/1/N:27,28,32,33,34,35,36,37,29,30,31,38,39,1,2,3,4,5,12,13,14,41,40,15,8,9,6,17,19,22,7,42,16,18,43,20,21,10,11,44,45,23,24,26,25,46,47,48,55,49,50,54,59,51,56,52,53,57,58/E:(3,4,5)(6,7,8)(9,10)(12,13)(15,16)(17,18)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;;s12;;;s7;s8s14;;s12;s16;s18;;s7;s13s18s20;s14s21s23;s15s18s19;s8;s9;s23;s23;s24;;;;;;;;;s6;s22;s10;s42;s32s33s34s43;s35s36s37;s11s43;s38s39s41;d9;d10;d11;s15s19;s16s22;s20s22;s25;s42;s10s17;s9s26;s11s45;s21s40;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;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;s41;s42;s43;s46;s54;s55;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.0908,6.2175,0;-3.0822,6.348,0;3.6693,4.639,0;-1.7477,7.0458,0;-3.6089,4.4001,0;1.9142,7.2906,0;.9483,7.5495,0;-3.8476,8.1958,0;2.173,4.9105,0;-1.5908,7.0835,0;-3.4649,7.2719,0;.5,5.8764,0;2.173,6.3247,0;-.6248,7.3424,0;0,5.0104,0;-1.5061,8.6993,0;-5.0236,8.5109,0;.2412,6.8424,0;-4.2303,9.1197,0;1.4659,5.6176,0;-3.691,5.5547,0;4.3764,3.9319,0;-5.6933,6.8941,0;-4.2303,7.9021,0;-.5522,6.2336,0;-2.2698,3.0801,0;-1.1478,3.941,0;-3.1307,4.202,0;-5.8179,2.9439,0;-6.0025,4.3461,0;-4.4158,3.1285,0;.741,11.202,0;-.8023,11.9883,0;0,3.0104,0;-.7116,10.2586,0;-1.8782,6.0544,0;-2.0087,5.0629,0;-2.1392,4.0715,0;-5.2091,3.7373,0;-3.0002,5.1935,0;-.2576,11.1496,0;3.9281,5.6049,0;-.8238,7.4285,0;-3.2262,3.4762,0;2.8801,5.6176,0;-2.1354,7.9222,0;-.5725,8.341,0;-3.2388,9.2502,0;-2.8696,6.1849,0;-2.541,7.6546,0;2.7034,4.3802,0;-4.6004,4.5306,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.4123,7.3342,0;1.9578,7.7887,0;1.1596,8.0026,0;.5387,7.8362,0;-4.3095,8.0045,0;-3.3856,8.3871,0;1.8195,4.5569,0;2.5266,4.5569,0;-2.0906,7.0704,0;-3.9268,7.0806,0;.8536,6.23,0;2.606,6.5747,0;-1.0134,7.657,0;.483,4.881,0;-1.9254,8.9717,0;-3.2943,5.2503,0;-4.0877,5.8591,0;-3.9954,5.158,0;4.0228,3.5783,0;4.7299,4.2854,0;4.7299,3.5783,0;-6.1553,7.0855,0;-5.2314,6.7028,0;-5.8847,6.4322,0;-3.9259,8.2988,0;-4.5346,7.5055,0;-3.8336,7.5978,0;-.2478,5.8369,0;-.8566,6.6303,0;-.9488,5.9292,0;-2.7655,3.1453,0;-1.774,3.0148,0;-2.335,2.5843,0;-1.2131,3.4453,0;-1.0825,4.4367,0;-.6521,3.8757,0;-3.196,3.7063,0;-3.0654,4.6977,0;-3.6264,4.2673,0;-5.4212,2.6396,0;-6.2146,3.2483,0;-6.1223,2.5473,0;-6.3069,3.9494,0;-5.6981,4.7427,0;-6.3992,4.6504,0;-4.1114,3.5252,0;-4.7202,2.7319,0;-4.0191,2.8241,0;.7672,10.7026,0;.7148,11.7013,0;1.2403,11.2281,0;-.3829,12.2606,0;-1.2216,11.716,0;-1.0746,12.4076,0;.5,3.0104,0;-.5,3.0104,0;-.2661,10.0316,0;-1.1571,10.4856,0;-1.3825,5.9891,0;-1.513,4.9977,0;-3.1915,5.6554,0;-3.0475,9.7121,0;-3.061,6.6469,0;

Duplicates CHEMBL109200_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109200_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109200_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109200_p0.sdf

Formula	C₄₅H₆₈N₂O₁₂
MW	829.04
InChIKey	WVRCLCOTWJZVSE-UXVJKGHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	59
Number_Rings	6
Number_Bonds	132
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	14
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	5.6
logP	5.4546
PSA	171.55
MR	218.969
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-489.15895
PM7_Total_Energy_ev	-10360.22078
PM7_Electronic_Energy_ev	-151633.96355
PM7_Dipole_Debye	4.48945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	0.163
PM7_COSMO_Area_square_ang	682.76
PM7_COSMO_Volue_cubic_ang	1034.88
PM7_Electron_Affinity_ev	-0.163
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	9.082
PM7_Global_Hardness_ev	4.541
PM7_Global_Softness_ev	0.22021581149526537
PM7_Chemical_Potential_ev	-4.378
PM7_Electronigativity_ev	4.378
PM7_Back_Donation_Energy_ev	-1.13525
PM7_Electrophilicity_ev	2.1104254569478087
OPENEYE_Name	[(2~{R},4~{S},6~{S},7~{R},10~{R},13~{S},14~{R},15~{S},16~{S},18~{S})-13-acetoxy-15-benzyloxy-4-[(dimethylamino)methyl]-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.0^{2,6}.0^{7,14}.0^{10,13}]icos-1(19)-en-18-yl] (2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-4,4-dimethyl-pentanoate
SMILES	c1ccc(cc1)COC2C3C(CCC4C3(CO4)OC(=O)C)(C5C(C6=C(C(CC2(C6(C)C)O)OC(=O)C(C(C(C)(C)C)NC(=O)OC(C)(C)C)O)C)OC(O5)CN(C)C)C
Canonical_SMILES	CN(C[C@@H]1O[C@H]2[C@@H](O1)[C@]1(C)CC[C@@H]3[C@]([C@H]1[C@@H]([C@]1(C(C2=C(C)[C@H](C1)OC(=O)[C@@H]([C@H](C(C)(C)C)NC(=O)OC(C)(C)C)O)(C)C)O)OCc1ccccc1)(CO3)OC(=O)C)C
InChI	1/C45H68N2O12/c1-25-28(55-38(50)32(49)35(40(3,4)5)46-39(51)59-41(6,7)8)21-45(52)37(53-23-27-17-15-14-16-18-27)34-43(11,20-19-29-44(34,24-54-29)58-26(2)48)36-33(31(25)42(45,9)10)56-30(57-36)22-47(12)13/h14-18,28-30,32-37,49,52H,19-24H2,1-13H3,(H,46,51)/f/h46H
InChI_3D	1S/C45H68N2O12/c1-25-28(55-38(50)32(49)35(40(3,4)5)46-39(51)59-41(6,7)8)21-45(52)37(53-23-27-17-15-14-16-18-27)34-43(11,20-19-29-44(34,24-54-29)58-26(2)48)36-33(31(25)42(45,9)10)56-30(57-36)22-47(12)13/h14-18,28-30,32-37,49,52H,19-24H2,1-13H3,(H,46,51)/t28-,29+,30+,32+,33+,34-,35+,36+,37-,43+,44-,45+/m0/s1
AuxInfo	1/1/N:27,28,32,33,34,35,36,37,29,30,31,38,39,1,2,3,4,5,12,13,14,41,40,15,8,9,6,17,19,22,7,42,16,18,43,20,21,10,11,44,45,23,24,26,25,46,47,48,55,49,50,54,59,51,56,52,53,57,58/E:(3,4,5)(6,7,8)(9,10)(12,13)(15,16)(17,18)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;;s12;;;s7;s8s14;;s12;s16;s18;;s7;s13s18s20;s14s21s23;s15s18s19;s8;s9;s23;s23;s24;;;;;;;;;s6;s22;s10;s42;s32s33s34s43;s35s36s37;s11s43;s38s39s41;d9;d10;d11;s15s19;s16s22;s20s22;s25;s42;s10s17;s9s26;s11s45;s21s40;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;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;s41;s42;s43;s46;s54;s55;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.0908,6.2175,0;-3.0822,6.348,0;3.6693,4.639,0;-1.7477,7.0458,0;-3.6089,4.4001,0;1.9142,7.2906,0;.9483,7.5495,0;-3.8476,8.1958,0;2.173,4.9105,0;-1.5908,7.0835,0;-3.4649,7.2719,0;.5,5.8764,0;2.173,6.3247,0;-.6248,7.3424,0;0,5.0104,0;-1.5061,8.6993,0;-5.0236,8.5109,0;.2412,6.8424,0;-4.2303,9.1197,0;1.4659,5.6176,0;-3.691,5.5547,0;4.3764,3.9319,0;-5.6933,6.8941,0;-4.2303,7.9021,0;-.5522,6.2336,0;-2.2698,3.0801,0;-1.1478,3.941,0;-3.1307,4.202,0;-5.8179,2.9439,0;-6.0025,4.3461,0;-4.4158,3.1285,0;.741,11.202,0;-.8023,11.9883,0;0,3.0104,0;-.7116,10.2586,0;-1.8782,6.0544,0;-2.0087,5.0629,0;-2.1392,4.0715,0;-5.2091,3.7373,0;-3.0002,5.1935,0;-.2576,11.1496,0;3.9281,5.6049,0;-.8238,7.4285,0;-3.2262,3.4762,0;2.8801,5.6176,0;-2.1354,7.9222,0;-.5725,8.341,0;-3.2388,9.2502,0;-2.8696,6.1849,0;-2.541,7.6546,0;2.7034,4.3802,0;-4.6004,4.5306,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.4123,7.3342,0;1.9578,7.7887,0;1.1596,8.0026,0;.5387,7.8362,0;-4.3095,8.0045,0;-3.3856,8.3871,0;1.8195,4.5569,0;2.5266,4.5569,0;-2.0906,7.0704,0;-3.9268,7.0806,0;.8536,6.23,0;2.606,6.5747,0;-1.0134,7.657,0;.483,4.881,0;-1.9254,8.9717,0;-3.2943,5.2503,0;-4.0877,5.8591,0;-3.9954,5.158,0;4.0228,3.5783,0;4.7299,4.2854,0;4.7299,3.5783,0;-6.1553,7.0855,0;-5.2314,6.7028,0;-5.8847,6.4322,0;-3.9259,8.2988,0;-4.5346,7.5055,0;-3.8336,7.5978,0;-.2478,5.8369,0;-.8566,6.6303,0;-.9488,5.9292,0;-2.7655,3.1453,0;-1.774,3.0148,0;-2.335,2.5843,0;-1.2131,3.4453,0;-1.0825,4.4367,0;-.6521,3.8757,0;-3.196,3.7063,0;-3.0654,4.6977,0;-3.6264,4.2673,0;-5.4212,2.6396,0;-6.2146,3.2483,0;-6.1223,2.5473,0;-6.3069,3.9494,0;-5.6981,4.7427,0;-6.3992,4.6504,0;-4.1114,3.5252,0;-4.7202,2.7319,0;-4.0191,2.8241,0;.7672,10.7026,0;.7148,11.7013,0;1.2403,11.2281,0;-.3829,12.2606,0;-1.2216,11.716,0;-1.0746,12.4076,0;.5,3.0104,0;-.5,3.0104,0;-.2661,10.0316,0;-1.1571,10.4856,0;-1.3825,5.9891,0;-1.513,4.9977,0;-3.1915,5.6554,0;-3.0475,9.7121,0;-3.061,6.6469,0;
Duplicates	CHEMBL109200_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109200_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109200_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109200_p0.sdf