CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109200_p7 (9866)

Formula C₄₅H₆₉N₂O₁₂

MW 830.05

InChIKey WVRCLCOTWJZVSE-UNIMKVCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 128

Number_Heavy_Atoms 59

Number_Rings 6

Number_Bonds 133

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 14

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 5.6

logP 4.0375

PSA 172.75

MR 220.227

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.59647

PM7_Total_Energy_ev -10367.4405

PM7_Electronic_Energy_ev -152552.73878

PM7_Dipole_Debye 30.10102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.15

PM7_LUMO_Energy_ev -3.987

PM7_COSMO_Area_square_ang 683.44

PM7_COSMO_Volue_cubic_ang 1046.8

PM7_Electron_Affinity_ev 3.987

PM7_Ionization_Energy_ev 11.15

PM7_Energy_Gap_ev 7.163

PM7_Global_Hardness_ev 3.5815

PM7_Global_Softness_ev 0.27921262041044254

PM7_Chemical_Potential_ev -7.5685

PM7_Electronigativity_ev 7.5685

PM7_Back_Donation_Energy_ev -0.895375

PM7_Electrophilicity_ev 7.996955500488622

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-18-[(2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-4,4-dimethyl-pentanoyl]oxy-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-4-yl]methyl-dimethyl-ammonium

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)C[NH+](C)C)C

Canonical_SMILES C[NH+](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](OC(=O)[C@@H]([C@H](C(C)(C)C)NC(=O)OC(C)(C)C)O)C1)(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)/p+1/fC45H69N2O12/h46-47H/q+1

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)/p+1/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:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s47;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.0908,7.7175,0;3.0822,7.848,0;-1.0909,4.736,0;5.2122,7.1108,0;3.8516,4.176,0;-1.9142,8.7906,0;-.9483,9.0495,0;3.8476,9.6958,0;-2.173,6.4105,0;1.5908,8.5835,0;3.4649,8.7719,0;-.5,7.3764,0;-2.173,7.8247,0;.6248,8.8424,0;0,6.5104,0;1.5061,10.1993,0;5.0236,10.0109,0;-.2412,8.3424,0;4.2303,10.6197,0;-1.4659,7.1176,0;3.691,7.0547,0;-2.0909,4.736,0;5.4063,9.087,0;3.6352,8.9456,0;.5522,7.7336,0;2.0388,4.6757,0;2.2234,6.0778,0;3.4409,4.4911,0;3.695,1.5349,0;5.0015,2.0761,0;3.1538,2.8415,0;-.6334,12.1956,0;-.1964,13.5406,0;0,3.7604,0;.7116,11.7586,0;4.4189,6.502,0;3.6255,5.8933,0;2.8322,5.2845,0;4.0777,2.4588,0;4.2343,5.0999,0;.2576,12.6496,0;-.5909,3.87,0;6.1361,6.7281,0;2.8601,4.0455,0;-2.8801,7.1176,0;2.1354,9.4222,0;.5725,9.841,0;3.2388,10.7502,0;5.0276,5.7087,0;5.0817,8.1022,0;-.5909,5.6021,0;4.4603,3.3827,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.4123,8.8342,0;-1.9578,9.2887,0;-1.1596,9.5026,0;-.5387,9.3362,0;3.3856,9.8871,0;4.3095,9.5045,0;-1.8195,6.0569,0;-2.5266,6.0569,0;1.4116,9.0503,0;3.003,8.9633,0;-.8536,7.73,0;-2.606,8.0747,0;.1854,9.0809,0;-.483,6.381,0;1.9254,10.4717,0;3.2943,6.7503,0;4.0877,7.3591,0;3.9954,6.658,0;-2.0909,5.236,0;-2.0909,4.236,0;-2.5909,4.736,0;5.8682,9.2784,0;4.9444,8.8957,0;5.5976,8.6251,0;3.9396,8.5489,0;3.3309,9.3423,0;3.2386,8.6412,0;.8566,8.1303,0;.9488,7.4292,0;.2478,7.3369,0;2.3432,4.2791,0;1.7344,5.0724,0;1.6421,4.3713,0;1.8267,5.7735,0;2.6201,6.3822,0;1.919,6.4745,0;3.8376,4.7955,0;3.0442,4.1868,0;3.7453,4.0945,0;3.233,1.7262,0;4.1569,1.3436,0;3.5036,1.073,0;5.1929,2.538,0;5.4635,1.8848,0;4.8102,1.6142,0;3.3451,3.3034,0;2.9624,2.3795,0;2.6918,3.0328,0;-.4064,11.7501,0;-.8604,12.6411,0;-1.0789,11.9686,0;-.6419,13.3136,0;.2491,13.7676,0;-.4234,13.9861,0;.5,3.7604,0;-.5,3.7604,0;.2661,11.5316,0;1.1571,11.9856,0;4.1145,6.8987,0;3.3211,6.2899,0;4.73,5.1652,0;3.0475,11.2121,0;5.5233,5.7739,0;.7031,12.8766,0;

Duplicates CHEMBL109200_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109200_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109200_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109200_p7.sdf

Formula	C₄₅H₆₉N₂O₁₂
MW	830.05
InChIKey	WVRCLCOTWJZVSE-UNIMKVCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	128
Number_Heavy_Atoms	59
Number_Rings	6
Number_Bonds	133
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	14
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	5.6
logP	4.0375
PSA	172.75
MR	220.227
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.59647
PM7_Total_Energy_ev	-10367.4405
PM7_Electronic_Energy_ev	-152552.73878
PM7_Dipole_Debye	30.10102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.15
PM7_LUMO_Energy_ev	-3.987
PM7_COSMO_Area_square_ang	683.44
PM7_COSMO_Volue_cubic_ang	1046.8
PM7_Electron_Affinity_ev	3.987
PM7_Ionization_Energy_ev	11.15
PM7_Energy_Gap_ev	7.163
PM7_Global_Hardness_ev	3.5815
PM7_Global_Softness_ev	0.27921262041044254
PM7_Chemical_Potential_ev	-7.5685
PM7_Electronigativity_ev	7.5685
PM7_Back_Donation_Energy_ev	-0.895375
PM7_Electrophilicity_ev	7.996955500488622
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-18-[(2~{R},3~{S})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-4,4-dimethyl-pentanoyl]oxy-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-4-yl]methyl-dimethyl-ammonium
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)C[NH+](C)C)C
Canonical_SMILES	C[NH+](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](OC(=O)[C@@H]([C@H](C(C)(C)C)NC(=O)OC(C)(C)C)O)C1)(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)/p+1/fC45H69N2O12/h46-47H/q+1
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)/p+1/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:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s47;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.0908,7.7175,0;3.0822,7.848,0;-1.0909,4.736,0;5.2122,7.1108,0;3.8516,4.176,0;-1.9142,8.7906,0;-.9483,9.0495,0;3.8476,9.6958,0;-2.173,6.4105,0;1.5908,8.5835,0;3.4649,8.7719,0;-.5,7.3764,0;-2.173,7.8247,0;.6248,8.8424,0;0,6.5104,0;1.5061,10.1993,0;5.0236,10.0109,0;-.2412,8.3424,0;4.2303,10.6197,0;-1.4659,7.1176,0;3.691,7.0547,0;-2.0909,4.736,0;5.4063,9.087,0;3.6352,8.9456,0;.5522,7.7336,0;2.0388,4.6757,0;2.2234,6.0778,0;3.4409,4.4911,0;3.695,1.5349,0;5.0015,2.0761,0;3.1538,2.8415,0;-.6334,12.1956,0;-.1964,13.5406,0;0,3.7604,0;.7116,11.7586,0;4.4189,6.502,0;3.6255,5.8933,0;2.8322,5.2845,0;4.0777,2.4588,0;4.2343,5.0999,0;.2576,12.6496,0;-.5909,3.87,0;6.1361,6.7281,0;2.8601,4.0455,0;-2.8801,7.1176,0;2.1354,9.4222,0;.5725,9.841,0;3.2388,10.7502,0;5.0276,5.7087,0;5.0817,8.1022,0;-.5909,5.6021,0;4.4603,3.3827,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.4123,8.8342,0;-1.9578,9.2887,0;-1.1596,9.5026,0;-.5387,9.3362,0;3.3856,9.8871,0;4.3095,9.5045,0;-1.8195,6.0569,0;-2.5266,6.0569,0;1.4116,9.0503,0;3.003,8.9633,0;-.8536,7.73,0;-2.606,8.0747,0;.1854,9.0809,0;-.483,6.381,0;1.9254,10.4717,0;3.2943,6.7503,0;4.0877,7.3591,0;3.9954,6.658,0;-2.0909,5.236,0;-2.0909,4.236,0;-2.5909,4.736,0;5.8682,9.2784,0;4.9444,8.8957,0;5.5976,8.6251,0;3.9396,8.5489,0;3.3309,9.3423,0;3.2386,8.6412,0;.8566,8.1303,0;.9488,7.4292,0;.2478,7.3369,0;2.3432,4.2791,0;1.7344,5.0724,0;1.6421,4.3713,0;1.8267,5.7735,0;2.6201,6.3822,0;1.919,6.4745,0;3.8376,4.7955,0;3.0442,4.1868,0;3.7453,4.0945,0;3.233,1.7262,0;4.1569,1.3436,0;3.5036,1.073,0;5.1929,2.538,0;5.4635,1.8848,0;4.8102,1.6142,0;3.3451,3.3034,0;2.9624,2.3795,0;2.6918,3.0328,0;-.4064,11.7501,0;-.8604,12.6411,0;-1.0789,11.9686,0;-.6419,13.3136,0;.2491,13.7676,0;-.4234,13.9861,0;.5,3.7604,0;-.5,3.7604,0;.2661,11.5316,0;1.1571,11.9856,0;4.1145,6.8987,0;3.3211,6.2899,0;4.73,5.1652,0;3.0475,11.2121,0;5.5233,5.7739,0;.7031,12.8766,0;
Duplicates	CHEMBL109200_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109200_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109200_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109200_p7.sdf