CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188464 (2530451)

Formula C₃₇H₆₇NO₁₂

MW 717.94

InChIKey AYFPKNVZDOAXJX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 50

Number_Rings 3

Number_Bonds 119

Rotat_Bonds 28

Unbranched_Chain 7

Chiral_Centers 12

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.3

logP 3.4143

PSA 184.68

MR 192.076

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -612.00453

PM7_Total_Energy_ev -9181.56896

PM7_Electronic_Energy_ev -117862.45118

PM7_Dipole_Debye 5.0155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev 1.197

PM7_COSMO_Area_square_ang 683.74

PM7_COSMO_Volue_cubic_ang 943.81

PM7_Electron_Affinity_ev -1.197

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 10.155

PM7_Global_Hardness_ev 5.0775

PM7_Global_Softness_ev 0.19694731659281142

PM7_Chemical_Potential_ev -3.8805

PM7_Electronigativity_ev 3.8805

PM7_Back_Donation_Energy_ev -1.269375

PM7_Electrophilicity_ev 1.4828439438700147

OPENEYE_Name [(1~{R})-1-[2-oxo-2-(1-piperidyl)ethyl]octyl] (3~{R})-3-[(2~{R},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-methyl-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxydecanoate

SMILES C(=O)(CC(CCCCCCC)OC(=O)CC(CCCCCCC)OC1C(C(C(C(O1)C)O)O)OC2C(C(C(C(O2)C)O)O)O)N3CCCCC3

Canonical_SMILES CCCCCCC[C@@H](O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)CC(=O)O[C@@H](CC(=O)N1CCCCC1)CCCCCCC

InChI 1/C37H67NO12/c1-5-7-9-11-14-18-26(22-28(39)38-20-16-13-17-21-38)48-29(40)23-27(19-15-12-10-8-6-2)49-37-35(33(44)31(42)25(4)47-37)50-36-34(45)32(43)30(41)24(3)46-36/h24-27,30-37,41-45H,5-23H2,1-4H3

InChI_3D 1S/C37H67NO12/c1-5-7-9-11-14-18-26(22-28(39)38-20-16-13-17-21-38)48-29(40)23-27(19-15-12-10-8-6-2)49-37-35(33(44)31(42)25(4)47-37)50-36-34(45)32(43)30(41)24(3)46-36/h24-27,30-37,41-45H,5-23H2,1-4H3/t24-,25-,26+,27+,30-,31-,32+,33+,34+,35+,36-,37-/m0/s1

AuxInfo 1/0/N:20,21,18,19,24,25,26,27,28,29,30,31,3,32,33,4,5,34,35,6,7,22,23,14,15,36,37,1,2,10,11,8,9,12,13,16,17,38,39,40,45,46,43,44,47,41,42,48,50,49/E:(16,17)(20,21)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;;;s1;s2;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s22s34;s23s35;s1s6s7;d1;d2;s14s16;s15s17;s8;s9;s10;s11;s12;s2s36;s13s16;s17s37;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s43;s44;s45;s46;s47;/rC:0,3.0104,0;-2.0981,4.3764,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-10.379,2.4949,0;-5.8051,1.3667,0;-11.1494,1.8574,0;-4.8677,1.0183,0;-9.4396,2.1519,0;-5.9777,2.3518,0;-10.9788,.8668,0;-4.0951,1.6614,0;-9.269,1.1613,0;-5.2051,2.9949,0;-11.2963,-.8542,0;-3.1528,1.996,0;3.134,10.4386,0;-9.8923,8.8764,0;-.866,3.5104,0;-2.9641,4.8764,0;2.634,9.5726,0;-9.0263,8.3764,0;2.134,8.7066,0;-8.1603,7.8764,0;1.634,7.8405,0;-7.2942,7.3764,0;1.134,6.9745,0;-6.4282,6.8764,0;.634,6.1085,0;-5.5622,6.3764,0;.134,5.2425,0;-4.6962,5.8764,0;-.366,4.3764,0;-3.8301,5.3764,0;0,2.0104,0;.866,3.5104,0;-2.0981,3.3764,0;-10.0377,.5137,0;-4.2599,2.6529,0;-9.4994,4.0078,0;-6.805,1.3697,0;-12.0155,3.3781,0;-5.7516,-.4921,0;-9.264,3.1363,0;-1.2321,4.8764,0;-7.6233,1.7565,0;-4.3301,4.5104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-10.7604,2.8182,0;-5.8943,.8748,0;-11.6201,1.6887,0;-4.4862,.695,0;-8.9396,2.1504,0;-6.2264,2.7855,0;-11.4788,.8697,0;-3.8477,1.2269,0;-9.019,.7282,0;-5.5875,3.317,0;-10.8046,-.9449,0;-11.788,-.7635,0;-11.387,-1.3459,0;-3.3201,2.4672,0;-2.9855,1.5248,0;-2.6816,2.1633,0;2.701,10.6886,0;3.567,10.1886,0;3.384,10.8716,0;-9.6423,9.3094,0;-10.1423,8.4434,0;-10.3253,9.1264,0;-1.116,3.0774,0;-1.299,3.7604,0;-3.2141,4.4434,0;-2.7141,5.3094,0;2.201,9.8226,0;3.067,9.3226,0;-9.2763,7.9434,0;-8.7763,8.8094,0;1.701,8.9566,0;2.567,8.4566,0;-8.4103,7.4434,0;-7.9103,8.3094,0;1.201,8.0905,0;2.067,7.5905,0;-7.0442,7.8094,0;-7.5442,6.9434,0;.701,7.2245,0;1.567,6.7245,0;-6.1782,7.3094,0;-6.6782,6.4434,0;1.067,5.8585,0;.201,6.3585,0;-5.3122,6.8094,0;-5.8122,5.9434,0;.567,4.9925,0;-.299,5.4925,0;-4.4462,6.3094,0;-4.9462,5.4434,0;.067,4.1264,0;-3.5801,5.8094,0;-9.7481,4.4416,0;-7.0563,.9374,0;-12.5155,3.381,0;-5.5041,-.9266,0;-8.7938,3.3064,0;

Duplicates CHEMBL5188464

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188464.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188464.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188464.sdf

Formula	C₃₇H₆₇NO₁₂
MW	717.94
InChIKey	AYFPKNVZDOAXJX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	50
Number_Rings	3
Number_Bonds	119
Rotat_Bonds	28
Unbranched_Chain	7
Chiral_Centers	12
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.3
logP	3.4143
PSA	184.68
MR	192.076
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-612.00453
PM7_Total_Energy_ev	-9181.56896
PM7_Electronic_Energy_ev	-117862.45118
PM7_Dipole_Debye	5.0155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	1.197
PM7_COSMO_Area_square_ang	683.74
PM7_COSMO_Volue_cubic_ang	943.81
PM7_Electron_Affinity_ev	-1.197
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	10.155
PM7_Global_Hardness_ev	5.0775
PM7_Global_Softness_ev	0.19694731659281142
PM7_Chemical_Potential_ev	-3.8805
PM7_Electronigativity_ev	3.8805
PM7_Back_Donation_Energy_ev	-1.269375
PM7_Electrophilicity_ev	1.4828439438700147
OPENEYE_Name	[(1~{R})-1-[2-oxo-2-(1-piperidyl)ethyl]octyl] (3~{R})-3-[(2~{R},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-methyl-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxydecanoate
SMILES	C(=O)(CC(CCCCCCC)OC(=O)CC(CCCCCCC)OC1C(C(C(C(O1)C)O)O)OC2C(C(C(C(O2)C)O)O)O)N3CCCCC3
Canonical_SMILES	CCCCCCC[C@@H](O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)CC(=O)O[C@@H](CC(=O)N1CCCCC1)CCCCCCC
InChI	1/C37H67NO12/c1-5-7-9-11-14-18-26(22-28(39)38-20-16-13-17-21-38)48-29(40)23-27(19-15-12-10-8-6-2)49-37-35(33(44)31(42)25(4)47-37)50-36-34(45)32(43)30(41)24(3)46-36/h24-27,30-37,41-45H,5-23H2,1-4H3
InChI_3D	1S/C37H67NO12/c1-5-7-9-11-14-18-26(22-28(39)38-20-16-13-17-21-38)48-29(40)23-27(19-15-12-10-8-6-2)49-37-35(33(44)31(42)25(4)47-37)50-36-34(45)32(43)30(41)24(3)46-36/h24-27,30-37,41-45H,5-23H2,1-4H3/t24-,25-,26+,27+,30-,31-,32+,33+,34+,35+,36-,37-/m0/s1
AuxInfo	1/0/N:20,21,18,19,24,25,26,27,28,29,30,31,3,32,33,4,5,34,35,6,7,22,23,14,15,36,37,1,2,10,11,8,9,12,13,16,17,38,39,40,45,46,43,44,47,41,42,48,50,49/E:(16,17)(20,21)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;;;s1;s2;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s22s34;s23s35;s1s6s7;d1;d2;s14s16;s15s17;s8;s9;s10;s11;s12;s2s36;s13s16;s17s37;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s43;s44;s45;s46;s47;/rC:0,3.0104,0;-2.0981,4.3764,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-10.379,2.4949,0;-5.8051,1.3667,0;-11.1494,1.8574,0;-4.8677,1.0183,0;-9.4396,2.1519,0;-5.9777,2.3518,0;-10.9788,.8668,0;-4.0951,1.6614,0;-9.269,1.1613,0;-5.2051,2.9949,0;-11.2963,-.8542,0;-3.1528,1.996,0;3.134,10.4386,0;-9.8923,8.8764,0;-.866,3.5104,0;-2.9641,4.8764,0;2.634,9.5726,0;-9.0263,8.3764,0;2.134,8.7066,0;-8.1603,7.8764,0;1.634,7.8405,0;-7.2942,7.3764,0;1.134,6.9745,0;-6.4282,6.8764,0;.634,6.1085,0;-5.5622,6.3764,0;.134,5.2425,0;-4.6962,5.8764,0;-.366,4.3764,0;-3.8301,5.3764,0;0,2.0104,0;.866,3.5104,0;-2.0981,3.3764,0;-10.0377,.5137,0;-4.2599,2.6529,0;-9.4994,4.0078,0;-6.805,1.3697,0;-12.0155,3.3781,0;-5.7516,-.4921,0;-9.264,3.1363,0;-1.2321,4.8764,0;-7.6233,1.7565,0;-4.3301,4.5104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-10.7604,2.8182,0;-5.8943,.8748,0;-11.6201,1.6887,0;-4.4862,.695,0;-8.9396,2.1504,0;-6.2264,2.7855,0;-11.4788,.8697,0;-3.8477,1.2269,0;-9.019,.7282,0;-5.5875,3.317,0;-10.8046,-.9449,0;-11.788,-.7635,0;-11.387,-1.3459,0;-3.3201,2.4672,0;-2.9855,1.5248,0;-2.6816,2.1633,0;2.701,10.6886,0;3.567,10.1886,0;3.384,10.8716,0;-9.6423,9.3094,0;-10.1423,8.4434,0;-10.3253,9.1264,0;-1.116,3.0774,0;-1.299,3.7604,0;-3.2141,4.4434,0;-2.7141,5.3094,0;2.201,9.8226,0;3.067,9.3226,0;-9.2763,7.9434,0;-8.7763,8.8094,0;1.701,8.9566,0;2.567,8.4566,0;-8.4103,7.4434,0;-7.9103,8.3094,0;1.201,8.0905,0;2.067,7.5905,0;-7.0442,7.8094,0;-7.5442,6.9434,0;.701,7.2245,0;1.567,6.7245,0;-6.1782,7.3094,0;-6.6782,6.4434,0;1.067,5.8585,0;.201,6.3585,0;-5.3122,6.8094,0;-5.8122,5.9434,0;.567,4.9925,0;-.299,5.4925,0;-4.4462,6.3094,0;-4.9462,5.4434,0;.067,4.1264,0;-3.5801,5.8094,0;-9.7481,4.4416,0;-7.0563,.9374,0;-12.5155,3.381,0;-5.5041,-.9266,0;-8.7938,3.3064,0;
Duplicates	CHEMBL5188464
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188464.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188464.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188464.sdf