CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9414 (4277)

Formula C₄₁H₆₆O₁₃

MW 766.96

InChIKey RFCWHQNNCOJYTR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 54

Number_Rings 3

Number_Bonds 122

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 13

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.21

logP 4.7853

PSA 192.19

MR 202.333

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -630.19945

PM7_Total_Energy_ev -9768.09502

PM7_Electronic_Energy_ev -128187.72592

PM7_Dipole_Debye 6.21422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.798

PM7_LUMO_Energy_ev -1.797

PM7_COSMO_Area_square_ang 674.63

PM7_COSMO_Volue_cubic_ang 1001.92

PM7_Electron_Affinity_ev 1.797

PM7_Ionization_Energy_ev 9.798

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -5.7975

PM7_Electronigativity_ev 5.7975

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 4.200850674915635

OPENEYE_Name [(1~{R},2~{R},3~{R},6~{S},7~{S},10~{R})-10-[(2~{S},3~{S},6~{R},8~{S},9~{R})-3,9-dimethyl-8-[(3~{S})-3-methyl-4-oxo-pentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,7-dihydroxy-1-isopropyl-2-methoxy-6-methyl-5-oxo-undecyl] (3~{R})-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furyl)propanoate

SMILES C1(=C(C(=O)OC1=O)C(CC(=O)OC(C(C)C)C(C(CC(=O)C(C)C(CCC(C2C(CCC3(O2)CCC(C(O3)CCC(C(=O)C)C)C)C)C)O)O)OC)O)C

Canonical_SMILES CO[C@@H]([C@@H](C(C)C)OC(=O)C[C@H](C1=C(C)C(=O)OC1=O)O)[C@@H](CC(=O)[C@H]([C@H](CC[C@H]([C@@H]1O[C@@]2(CC[C@@H]1C)CC[C@H]([C@@H](O2)CC[C@@H](C(=O)C)C)C)C)O)C)O

InChI 1/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3

InChI_3D 1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1

AuxInfo 1/0/N:24,25,21,19,23,20,22,17,18,26,31,30,32,29,8,9,10,11,27,28,37,34,12,36,13,35,1,5,39,6,33,38,14,7,2,40,15,41,3,4,16,44,52,45,50,51,46,42,43,54,53,47,48,49/E:(1,2)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;s8;s9;s8;s9;s12;s13;s10s11;s1;s5;s12;s13;;;;;;;s6;s7;s14;s29;;s31;s2s28;s5s21s30;s6s22;s15s23s31;s24s25;s27;s32s35;s37;s38s40;d3;d4;d5;d6;d7;s3s4;s14s16;s15s16;s33;s38;s39;s7s40;s26s41;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s50;s51;s52;/rC:1.134,-13.4879,0;.5716,-12.6592,0;.5185,-14.276,0;-.391,-12.9356,0;3.9479,-2.514,0;-2.4713,-6.7712,0;1.5931,-9.8385,0;-.4999,.8724,0;-3.5227,.8816,0;-1.5075,.8776,0;-2.5125,.8816,0;;-4.0306,.006,0;-.5075,-.8672,0;-3.5227,-.864,0;-2.0075,.0084,0;2.1334,-13.5213,0;4.7171,-1.8751,0;.7687,.6396,0;-5.3715,1.1305,0;2.6632,-3.1053,0;-3.6311,-5.9619,0;-4.332,-2.0238,0;2.5704,-7.5335,0;3.1701,-8.8142,0;1.0304,-5.9122,0;-1.5311,-7.1117,0;1.2526,-10.7787,0;1.134,-1.4739,0;2.0719,-1.8206,0;-3.1722,-2.8331,0;-2.997,-3.8176,0;.9121,-11.7189,0;3.0099,-2.1673,0;-2.6466,-5.7866,0;-3.3475,-1.8485,0;2.2299,-8.4737,0;-.5908,-7.4522,0;-2.8218,-4.8021,0;1.2896,-8.1332,0;.3494,-7.7927,0;.7972,-15.2363,0;-1.1799,-12.3211,0;4.1166,-3.4997,0;-3.2363,-7.4152,0;2.5777,-9.6632,0;-.4237,-13.9397,0;-1.5075,-.864,0;-2.5125,-.864,0;-.0281,-11.3784,0;-.9313,-8.3924,0;-1.8373,-4.6269,0;.9491,-9.0734,0;.6899,-6.8525,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.9923,1.0532,0;-3.4355,1.3739,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.5994,1.374,0;-2.0427,1.0528,0;.3814,-.3233,0;-4.4128,-.3164,0;-.5963,-1.3592,0;-3.992,-1.0365,0;2.1501,-13.0216,0;2.1167,-14.021,0;2.6331,-13.538,0;4.3976,-1.4905,0;5.0366,-2.2597,0;5.1017,-1.5556,0;1.0885,.2553,0;1.153,.9594,0;.4489,1.024,0;-5.6928,.7474,0;-5.0502,1.5136,0;-5.7546,1.4518,0;2.1942,-2.932,0;3.1322,-3.2787,0;2.4899,-3.5743,0;-3.7187,-5.4696,0;-3.5435,-6.4541,0;-4.1233,-6.0495,0;-4.4196,-1.5315,0;-4.2444,-2.516,0;-4.8243,-2.1114,0;2.1003,-7.3632,0;3.0405,-7.7037,0;2.7406,-7.0634,0;3.3404,-8.3441,0;2.9999,-9.2843,0;3.6402,-8.9845,0;1.5005,-6.0825,0;.5603,-5.742,0;1.2007,-5.4421,0;-1.3608,-6.6416,0;-1.7013,-7.5818,0;1.7228,-10.949,0;.7825,-10.6084,0;.9606,-1.9429,0;1.3073,-1.0049,0;1.8986,-2.2896,0;2.2453,-1.3516,0;-3.6645,-2.9207,0;-2.68,-2.7454,0;-2.5047,-3.73,0;-3.4893,-3.9052,0;1.3822,-11.8892,0;3.1833,-1.6983,0;-2.1543,-5.699,0;-2.8552,-1.7609,0;2.0596,-8.9438,0;-.4206,-6.9821,0;-3.314,-4.8897,0;1.4599,-7.6631,0;.1791,-8.2628,0;-.4106,-11.7004,0;-.6093,-8.7749,0;-1.667,-4.1568,0;

Duplicates ChEBI9414

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9414.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9414.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9414.sdf

Formula	C₄₁H₆₆O₁₃
MW	766.96
InChIKey	RFCWHQNNCOJYTR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	54
Number_Rings	3
Number_Bonds	122
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	13
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.21
logP	4.7853
PSA	192.19
MR	202.333
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-630.19945
PM7_Total_Energy_ev	-9768.09502
PM7_Electronic_Energy_ev	-128187.72592
PM7_Dipole_Debye	6.21422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.798
PM7_LUMO_Energy_ev	-1.797
PM7_COSMO_Area_square_ang	674.63
PM7_COSMO_Volue_cubic_ang	1001.92
PM7_Electron_Affinity_ev	1.797
PM7_Ionization_Energy_ev	9.798
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-5.7975
PM7_Electronigativity_ev	5.7975
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	4.200850674915635
OPENEYE_Name	[(1~{R},2~{R},3~{R},6~{S},7~{S},10~{R})-10-[(2~{S},3~{S},6~{R},8~{S},9~{R})-3,9-dimethyl-8-[(3~{S})-3-methyl-4-oxo-pentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,7-dihydroxy-1-isopropyl-2-methoxy-6-methyl-5-oxo-undecyl] (3~{R})-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furyl)propanoate
SMILES	C1(=C(C(=O)OC1=O)C(CC(=O)OC(C(C)C)C(C(CC(=O)C(C)C(CCC(C2C(CCC3(O2)CCC(C(O3)CCC(C(=O)C)C)C)C)C)O)O)OC)O)C
Canonical_SMILES	CO[C@@H]([C@@H](C(C)C)OC(=O)C[C@H](C1=C(C)C(=O)OC1=O)O)[C@@H](CC(=O)[C@H]([C@H](CC[C@H]([C@@H]1O[C@@]2(CC[C@@H]1C)CC[C@H]([C@@H](O2)CC[C@@H](C(=O)C)C)C)C)O)C)O
InChI	1/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3
InChI_3D	1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1
AuxInfo	1/0/N:24,25,21,19,23,20,22,17,18,26,31,30,32,29,8,9,10,11,27,28,37,34,12,36,13,35,1,5,39,6,33,38,14,7,2,40,15,41,3,4,16,44,52,45,50,51,46,42,43,54,53,47,48,49/E:(1,2)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;s8;s9;s8;s9;s12;s13;s10s11;s1;s5;s12;s13;;;;;;;s6;s7;s14;s29;;s31;s2s28;s5s21s30;s6s22;s15s23s31;s24s25;s27;s32s35;s37;s38s40;d3;d4;d5;d6;d7;s3s4;s14s16;s15s16;s33;s38;s39;s7s40;s26s41;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s50;s51;s52;/rC:1.134,-13.4879,0;.5716,-12.6592,0;.5185,-14.276,0;-.391,-12.9356,0;3.9479,-2.514,0;-2.4713,-6.7712,0;1.5931,-9.8385,0;-.4999,.8724,0;-3.5227,.8816,0;-1.5075,.8776,0;-2.5125,.8816,0;;-4.0306,.006,0;-.5075,-.8672,0;-3.5227,-.864,0;-2.0075,.0084,0;2.1334,-13.5213,0;4.7171,-1.8751,0;.7687,.6396,0;-5.3715,1.1305,0;2.6632,-3.1053,0;-3.6311,-5.9619,0;-4.332,-2.0238,0;2.5704,-7.5335,0;3.1701,-8.8142,0;1.0304,-5.9122,0;-1.5311,-7.1117,0;1.2526,-10.7787,0;1.134,-1.4739,0;2.0719,-1.8206,0;-3.1722,-2.8331,0;-2.997,-3.8176,0;.9121,-11.7189,0;3.0099,-2.1673,0;-2.6466,-5.7866,0;-3.3475,-1.8485,0;2.2299,-8.4737,0;-.5908,-7.4522,0;-2.8218,-4.8021,0;1.2896,-8.1332,0;.3494,-7.7927,0;.7972,-15.2363,0;-1.1799,-12.3211,0;4.1166,-3.4997,0;-3.2363,-7.4152,0;2.5777,-9.6632,0;-.4237,-13.9397,0;-1.5075,-.864,0;-2.5125,-.864,0;-.0281,-11.3784,0;-.9313,-8.3924,0;-1.8373,-4.6269,0;.9491,-9.0734,0;.6899,-6.8525,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.9923,1.0532,0;-3.4355,1.3739,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.5994,1.374,0;-2.0427,1.0528,0;.3814,-.3233,0;-4.4128,-.3164,0;-.5963,-1.3592,0;-3.992,-1.0365,0;2.1501,-13.0216,0;2.1167,-14.021,0;2.6331,-13.538,0;4.3976,-1.4905,0;5.0366,-2.2597,0;5.1017,-1.5556,0;1.0885,.2553,0;1.153,.9594,0;.4489,1.024,0;-5.6928,.7474,0;-5.0502,1.5136,0;-5.7546,1.4518,0;2.1942,-2.932,0;3.1322,-3.2787,0;2.4899,-3.5743,0;-3.7187,-5.4696,0;-3.5435,-6.4541,0;-4.1233,-6.0495,0;-4.4196,-1.5315,0;-4.2444,-2.516,0;-4.8243,-2.1114,0;2.1003,-7.3632,0;3.0405,-7.7037,0;2.7406,-7.0634,0;3.3404,-8.3441,0;2.9999,-9.2843,0;3.6402,-8.9845,0;1.5005,-6.0825,0;.5603,-5.742,0;1.2007,-5.4421,0;-1.3608,-6.6416,0;-1.7013,-7.5818,0;1.7228,-10.949,0;.7825,-10.6084,0;.9606,-1.9429,0;1.3073,-1.0049,0;1.8986,-2.2896,0;2.2453,-1.3516,0;-3.6645,-2.9207,0;-2.68,-2.7454,0;-2.5047,-3.73,0;-3.4893,-3.9052,0;1.3822,-11.8892,0;3.1833,-1.6983,0;-2.1543,-5.699,0;-2.8552,-1.7609,0;2.0596,-8.9438,0;-.4206,-6.9821,0;-3.314,-4.8897,0;1.4599,-7.6631,0;.1791,-8.2628,0;-.4106,-11.7004,0;-.6093,-8.7749,0;-1.667,-4.1568,0;
Duplicates	ChEBI9414
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9414.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9414.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9414.sdf