CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11544 (9278)

Formula C₄₂H₇₀O₁₁

MW 751.01

InChIKey KQXDHUJYNAXLNZ-UXVJKGHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 53

Number_Rings 5

Number_Bonds 127

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 18

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.87

logP 6.188

PSA 161.21

MR 203.998

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -581.40915

PM7_Total_Energy_ev -9354.74825

PM7_Electronic_Energy_ev -135201.71774

PM7_Dipole_Debye 4.1674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev 0.945

PM7_COSMO_Area_square_ang 622.19

PM7_COSMO_Volue_cubic_ang 969.54

PM7_Electron_Affinity_ev -0.945

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 10.142

PM7_Global_Hardness_ev 5.071

PM7_Global_Softness_ev 0.19719976336028397

PM7_Chemical_Potential_ev -4.126

PM7_Electronigativity_ev 4.126

PM7_Back_Donation_Energy_ev -1.26775

PM7_Electrophilicity_ev 1.6785521593374089

OPENEYE_Name (2~{R})-2-[(2~{R},5~{S},6~{R})-6-[(1~{S},2~{S},3~{S},5~{R})-5-[(3~{S},5~{S},7~{R},9~{S},10~{S},12~{R},15~{R})-3-[(2~{R},5~{R},6~{S})-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-2-hydroxy-1,3-dimethyl-4-oxo-heptyl]-5-methyl-tetrahydropyran-2-yl]butanoic acid

SMILES C1=CC2(C(CC(C(O2)C(C(=O)C(C)C(C(C3C(CCC(O3)C(C(=O)O)CC)C)C)O)CC)C)C)OC4(C1O)CCC(O4)(C5CCC(C(O5)C)(CC)O)C

Canonical_SMILES CC[C@H]([C@H]1O[C@]2(C=C[C@H]([C@@]3(O2)CC[C@@](O3)(C)[C@H]2CC[C@]([C@@H](O2)C)(O)CC)O)[C@@H](C[C@@H]1C)C)C(=O)[C@H]([C@H]([C@@H]([C@@H]1O[C@H](CC[C@@H]1C)[C@H](C(=O)O)CC)C)O)C

InChI 1/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/f/h46H

InChI_3D 1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1

AuxInfo 1/1/N:32,31,30,25,26,27,33,34,28,29,37,36,35,5,7,1,6,9,2,8,10,11,13,14,15,39,41,20,40,38,17,12,16,42,3,18,19,4,22,23,21,24,51,53,43,44,50,52,45,46,47,49,48/E:(46,47)/F:32,31,30,25,26,27,33,34,28,29,37,36,35,5,7,1,6,9,2,8,10,11,13,14,15,39,41,20,40,38,17,12,16,42,3,18,19,4,22,23,21,24,51,53,43,50,44,52,45,46,47,49,48/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;;s6;s8;;s1;s5;s11;s11;s6;s7;s13;s14;;s2s15;s8s16;s9s20;s10s12;s13;s14;s15;s20;s22;;;;;;s23s30;s31;s32;s3s19s36;s3s33;s4s17s37;s18s34;s39s41;d3;d4;s16s20;s17s18;s19s21;s21s24;s22s24;s4;s12;s23;s42;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;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;s36;s36;s37;s37;s38;s39;s40;s41;s42;s50;s51;s52;s53;/rC:3.8928,9.0584,0;2.8928,9.0623,0;1.2256,5.3672,0;-2.7659,2.1799,0;;5.9389,5.0443,0;-.8675,.4975,0;5.0842,6.239,0;6.9081,4.7976,0;4.8801,7.2179,0;.8929,9.0702,0;4.3894,8.1904,0;.8675,.4975,0;.3895,8.2061,0;1.8928,9.0663,0;5.2392,4.3226,0;-.8675,1.5027,0;.8675,1.5027,0;.886,7.3382,0;6.4849,3.1149,0;2.3894,8.1983,0;4.2162,5.7424,0;7.1846,3.8366,0;3.886,7.3264,0;2.5912,.7997,0;-.3791,7.5664,0;1.5957,10.7909,0;5.7763,1.5148,0;3.4704,5.0762,0;8.7988,1.6102,0;-.9152,6.0131,0;-4.5592,.8443,0;2.5096,5.9598,0;.5342,3.4905,0;8.2118,2.4198,0;.0703,6.1829,0;-3.5748,1.0198,0;1.0558,6.3527,0;2.1639,5.0215,0;-2.5903,1.1954,0;1.4725,3.1448,0;1.8182,4.0831,0;.457,4.7274,0;-2.0011,2.8242,0;5.5087,3.3542,0;0,2.0104,0;1.886,7.3342,0;2.886,7.3303,0;3.4757,6.4144,0;-3.7063,2.5201,0;5.158,8.8302,0;8.7575,4.6037,0;2.7566,3.7374,0;4.1445,9.4904,0;2.6445,9.4963,0;.321,-.3833,0;-.321,-.3833,0;6.1441,5.5002,0;5.5252,5.3251,0;-1.0376,.0273,0;-1.36,.5838,0;5.5603,6.3916,0;5.2858,5.7814,0;7.4054,4.8494,0;6.9444,5.2963,0;4.8821,7.7179,0;5.3776,7.2682,0;.4237,9.2431,0;.9816,9.5623,0;4.7712,7.8675,0;1.0376,.0273,0;.0077,8.529,0;2.3634,9.2354,0;4.7886,4.106,0;-1.0404,1.9719,0;1.3597,1.4149,0;.4155,7.169,0;6.8994,2.8353,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;-.0592,7.1821,0;-.699,7.9507,0;-.7634,7.2465,0;1.103,10.706,0;2.0885,10.8757,0;1.5109,11.2836,0;5.3191,1.7172,0;6.2335,1.3123,0;5.5738,1.0576,0;3.8035,4.7033,0;3.1373,5.4491,0;3.0975,4.7431,0;8.394,1.3167,0;9.2036,1.9037,0;9.0923,1.2054,0;-1,6.5059,0;-.8303,5.5204,0;-1.4079,5.9282,0;-4.647,1.3365,0;-4.4714,.352,0;-5.0515,.7565,0;2.0405,6.1327,0;2.9788,5.787,0;2.6825,6.429,0;.3613,3.0213,0;.707,3.9597,0;.065,3.6634,0;7.807,2.1263,0;8.6166,2.7133,0;.1552,5.6902,0;-.0146,6.6756,0;-3.6626,1.5121,0;-3.487,.5276,0;1.5486,6.4376,0;2.6331,4.8486,0;-2.5025,.7032,0;1.9417,2.9719,0;1.349,4.256,0;-3.7941,3.0123,0;5.6272,8.6573,0;9.172,4.3241,0;2.8414,3.2447,0;

Duplicates DB11544

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11544.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11544.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11544.sdf

Formula	C₄₂H₇₀O₁₁
MW	751.01
InChIKey	KQXDHUJYNAXLNZ-UXVJKGHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	53
Number_Rings	5
Number_Bonds	127
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	18
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.87
logP	6.188
PSA	161.21
MR	203.998
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-581.40915
PM7_Total_Energy_ev	-9354.74825
PM7_Electronic_Energy_ev	-135201.71774
PM7_Dipole_Debye	4.1674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	0.945
PM7_COSMO_Area_square_ang	622.19
PM7_COSMO_Volue_cubic_ang	969.54
PM7_Electron_Affinity_ev	-0.945
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	10.142
PM7_Global_Hardness_ev	5.071
PM7_Global_Softness_ev	0.19719976336028397
PM7_Chemical_Potential_ev	-4.126
PM7_Electronigativity_ev	4.126
PM7_Back_Donation_Energy_ev	-1.26775
PM7_Electrophilicity_ev	1.6785521593374089
OPENEYE_Name	(2~{R})-2-[(2~{R},5~{S},6~{R})-6-[(1~{S},2~{S},3~{S},5~{R})-5-[(3~{S},5~{S},7~{R},9~{S},10~{S},12~{R},15~{R})-3-[(2~{R},5~{R},6~{S})-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-2-hydroxy-1,3-dimethyl-4-oxo-heptyl]-5-methyl-tetrahydropyran-2-yl]butanoic acid
SMILES	C1=CC2(C(CC(C(O2)C(C(=O)C(C)C(C(C3C(CCC(O3)C(C(=O)O)CC)C)C)O)CC)C)C)OC4(C1O)CCC(O4)(C5CCC(C(O5)C)(CC)O)C
Canonical_SMILES	CC[C@H]([C@H]1O[C@]2(C=C[C@H]([C@@]3(O2)CC[C@@](O3)(C)[C@H]2CC[C@]([C@@H](O2)C)(O)CC)O)[C@@H](C[C@@H]1C)C)C(=O)[C@H]([C@H]([C@@H]([C@@H]1O[C@H](CC[C@@H]1C)[C@H](C(=O)O)CC)C)O)C
InChI	1/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/f/h46H
InChI_3D	1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1
AuxInfo	1/1/N:32,31,30,25,26,27,33,34,28,29,37,36,35,5,7,1,6,9,2,8,10,11,13,14,15,39,41,20,40,38,17,12,16,42,3,18,19,4,22,23,21,24,51,53,43,44,50,52,45,46,47,49,48/E:(46,47)/F:32,31,30,25,26,27,33,34,28,29,37,36,35,5,7,1,6,9,2,8,10,11,13,14,15,39,41,20,40,38,17,12,16,42,3,18,19,4,22,23,21,24,51,53,43,50,44,52,45,46,47,49,48/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;;s6;s8;;s1;s5;s11;s11;s6;s7;s13;s14;;s2s15;s8s16;s9s20;s10s12;s13;s14;s15;s20;s22;;;;;;s23s30;s31;s32;s3s19s36;s3s33;s4s17s37;s18s34;s39s41;d3;d4;s16s20;s17s18;s19s21;s21s24;s22s24;s4;s12;s23;s42;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;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;s36;s36;s37;s37;s38;s39;s40;s41;s42;s50;s51;s52;s53;/rC:3.8928,9.0584,0;2.8928,9.0623,0;1.2256,5.3672,0;-2.7659,2.1799,0;;5.9389,5.0443,0;-.8675,.4975,0;5.0842,6.239,0;6.9081,4.7976,0;4.8801,7.2179,0;.8929,9.0702,0;4.3894,8.1904,0;.8675,.4975,0;.3895,8.2061,0;1.8928,9.0663,0;5.2392,4.3226,0;-.8675,1.5027,0;.8675,1.5027,0;.886,7.3382,0;6.4849,3.1149,0;2.3894,8.1983,0;4.2162,5.7424,0;7.1846,3.8366,0;3.886,7.3264,0;2.5912,.7997,0;-.3791,7.5664,0;1.5957,10.7909,0;5.7763,1.5148,0;3.4704,5.0762,0;8.7988,1.6102,0;-.9152,6.0131,0;-4.5592,.8443,0;2.5096,5.9598,0;.5342,3.4905,0;8.2118,2.4198,0;.0703,6.1829,0;-3.5748,1.0198,0;1.0558,6.3527,0;2.1639,5.0215,0;-2.5903,1.1954,0;1.4725,3.1448,0;1.8182,4.0831,0;.457,4.7274,0;-2.0011,2.8242,0;5.5087,3.3542,0;0,2.0104,0;1.886,7.3342,0;2.886,7.3303,0;3.4757,6.4144,0;-3.7063,2.5201,0;5.158,8.8302,0;8.7575,4.6037,0;2.7566,3.7374,0;4.1445,9.4904,0;2.6445,9.4963,0;.321,-.3833,0;-.321,-.3833,0;6.1441,5.5002,0;5.5252,5.3251,0;-1.0376,.0273,0;-1.36,.5838,0;5.5603,6.3916,0;5.2858,5.7814,0;7.4054,4.8494,0;6.9444,5.2963,0;4.8821,7.7179,0;5.3776,7.2682,0;.4237,9.2431,0;.9816,9.5623,0;4.7712,7.8675,0;1.0376,.0273,0;.0077,8.529,0;2.3634,9.2354,0;4.7886,4.106,0;-1.0404,1.9719,0;1.3597,1.4149,0;.4155,7.169,0;6.8994,2.8353,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;-.0592,7.1821,0;-.699,7.9507,0;-.7634,7.2465,0;1.103,10.706,0;2.0885,10.8757,0;1.5109,11.2836,0;5.3191,1.7172,0;6.2335,1.3123,0;5.5738,1.0576,0;3.8035,4.7033,0;3.1373,5.4491,0;3.0975,4.7431,0;8.394,1.3167,0;9.2036,1.9037,0;9.0923,1.2054,0;-1,6.5059,0;-.8303,5.5204,0;-1.4079,5.9282,0;-4.647,1.3365,0;-4.4714,.352,0;-5.0515,.7565,0;2.0405,6.1327,0;2.9788,5.787,0;2.6825,6.429,0;.3613,3.0213,0;.707,3.9597,0;.065,3.6634,0;7.807,2.1263,0;8.6166,2.7133,0;.1552,5.6902,0;-.0146,6.6756,0;-3.6626,1.5121,0;-3.487,.5276,0;1.5486,6.4376,0;2.6331,4.8486,0;-2.5025,.7032,0;1.9417,2.9719,0;1.349,4.256,0;-3.7941,3.0123,0;5.6272,8.6573,0;9.172,4.3241,0;2.8414,3.2447,0;
Duplicates	DB11544
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11544.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11544.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11544.sdf