CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8996 (4039)

Formula C₄₂H₆₈O₁₃

MW 780.99

InChIKey KYWSCMDFVARMPN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 55

Number_Rings 8

Number_Bonds 130

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 21

ONatoms 13

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 3.2

logP 1.7769

PSA 207.99

MR 199.819

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -575.90726

PM7_Total_Energy_ev -9915.6161

PM7_Electronic_Energy_ev -126429.10908

PM7_Dipole_Debye 5.12045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev 0.998

PM7_COSMO_Area_square_ang 691.26

PM7_COSMO_Volue_cubic_ang 956.02

PM7_Electron_Affinity_ev -0.998

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 10.21

PM7_Global_Hardness_ev 5.105

PM7_Global_Softness_ev 0.1958863858961802

PM7_Chemical_Potential_ev -4.107

PM7_Electronigativity_ev 4.107

PM7_Back_Donation_Energy_ev -1.27625

PM7_Electrophilicity_ev 1.6520518119490695

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-2-[[(1~{S},2~{S},4~{S},5~{R},8~{R},9~{R},10~{S},13~{S},14~{R},17~{S},18~{R})-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy]-6-methyl-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1=CC23C4CC(CCC4(CO2)C(CC3(C5(C1C6(CCC(C(C6CC5)(C)CO)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)O)(C)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3

InChI_3D 1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1

AuxInfo 1/0/N:34,38,39,35,40,36,37,3,1,4,7,6,2,8,5,9,10,41,42,11,23,24,13,12,14,16,15,20,19,17,21,22,18,25,26,32,29,33,30,31,28,27,52,53,46,49,48,47,50,51,43,44,45,54,55/E:(2,3)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s4;s5;;;;s1;s3;s9;s4;s10;;;s17;s18;s17;s18;s20;s19;s21;s22;s2s14;s5s11s14s16;s7s12s13;s6s12;s10s27s30;s8s9;s13s15;s23;s29;s30;s31;s32;s32;s33;s24;s33;s11s27;s23s26;s24s25;s16;s17;s19;s20;s21;s22;s41;s42;s15s26;s18s25;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s46;s47;s48;s49;s50;s51;s52;s53;/rC:9.6727,6.0626,0;10.3208,6.8242,0;7.2075,5.8328,0;7.7286,3.7778,0;10.5848,10.2592,0;7.683,6.7124,0;8.3766,4.5394,0;11.5844,10.2872,0;11.6329,8.5558,0;8.6341,8.4718,0;9.1373,9.1443,0;8.6892,6.2431,0;7.7315,4.9811,0;10.6333,8.5278,0;6.745,3.9583,0;9.1097,9.3515,0;;1.5589,3.3794,0;-.8675,.4975,0;1.559,4.3794,0;.8675,.4975,0;2.422,2.8743,0;2.431,4.8794,0;-.8675,1.5027,0;.8675,1.5027,0;3.294,3.3743,0;9.9853,7.7662,0;10.1093,9.3795,0;8.0411,5.4815,0;8.6826,6.7404,0;9.1582,7.6201,0;12.1085,9.4355,0;7.256,4.1014,0;3.5546,6.2211,0;9.7624,5.1657,0;10.4319,6.7895,0;9.6337,8.4998,0;13.48,8.3486,0;13.417,10.5975,0;5.8844,5.1883,0;-1.4725,3.1448,0;5.9474,2.9394,0;9.0607,8.1472,0;3.303,4.3794,0;0,2.0104,0;7.4491,9.9038,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-.1647,4.0773,0;1.8525,.6702,0;3.5416,1.5293,0;-1.8182,4.0831,0;5.1997,2.2754,0;5.0195,3.6663,0;1.2132,2.441,0;9.8405,5.5916,0;10.8126,6.734,0;6.8156,6.1433,0;6.8336,5.5008,0;7.5543,3.3092,0;8.1598,3.5249,0;10.6578,10.7538,0;10.1104,10.417,0;7.756,7.2071,0;7.2086,6.8702,0;8.6954,4.1542,0;8.8114,4.7864,0;12.0493,10.4713,0;11.4839,10.777,0;11.5599,8.0612,0;12.1074,8.398,0;8.2422,8.7824,0;8.2602,8.1398,0;9.0712,9.6399,0;8.6375,9.1303,0;8.5214,6.7141,0;7.9693,5.4209,0;10.8711,8.9677,0;6.7415,3.4583,0;9.1827,9.8461,0;-.321,-.3833,0;1.0667,3.4672,0;-1.36,.5838,0;1.3889,4.8496,0;1.0376,.0273,0;2.0988,2.4928,0;2.11,5.2628,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.4627,2.9036,0;3.1713,6.5421,0;3.9379,5.9001,0;3.8756,6.6044,0;9.6722,4.6739,0;9.8526,5.6575,0;10.2542,5.0755,0;10.4179,7.2893,0;10.4459,6.2896,0;10.9317,6.8035,0;10.0736,8.262,0;9.1939,8.7376,0;9.8715,8.9397,0;13.1695,7.9567,0;13.7906,8.7405,0;13.8719,8.0381,0;13.749,10.2236,0;13.0851,10.9714,0;13.7909,10.9295,0;6.195,5.5802,0;5.5739,4.7964,0;5.4925,5.4988,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.2794,2.5655,0;5.6154,3.3133,0;7.3485,10.3935,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-.4857,4.4607,0;2.1735,.2869,0;3.3688,1.0601,0;-2.311,4.168,0;5.3002,1.7856,0;

Duplicates ChEBI8996

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8996.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8996.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8996.sdf

Formula	C₄₂H₆₈O₁₃
MW	780.99
InChIKey	KYWSCMDFVARMPN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	55
Number_Rings	8
Number_Bonds	130
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	21
ONatoms	13
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	3.2
logP	1.7769
PSA	207.99
MR	199.819
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-575.90726
PM7_Total_Energy_ev	-9915.6161
PM7_Electronic_Energy_ev	-126429.10908
PM7_Dipole_Debye	5.12045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	0.998
PM7_COSMO_Area_square_ang	691.26
PM7_COSMO_Volue_cubic_ang	956.02
PM7_Electron_Affinity_ev	-0.998
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	10.21
PM7_Global_Hardness_ev	5.105
PM7_Global_Softness_ev	0.1958863858961802
PM7_Chemical_Potential_ev	-4.107
PM7_Electronigativity_ev	4.107
PM7_Back_Donation_Energy_ev	-1.27625
PM7_Electrophilicity_ev	1.6520518119490695
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-2-[[(1~{S},2~{S},4~{S},5~{R},8~{R},9~{R},10~{S},13~{S},14~{R},17~{S},18~{R})-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy]-6-methyl-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1=CC23C4CC(CCC4(CO2)C(CC3(C5(C1C6(CCC(C(C6CC5)(C)CO)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)O)(C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3
InChI_3D	1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1
AuxInfo	1/0/N:34,38,39,35,40,36,37,3,1,4,7,6,2,8,5,9,10,41,42,11,23,24,13,12,14,16,15,20,19,17,21,22,18,25,26,32,29,33,30,31,28,27,52,53,46,49,48,47,50,51,43,44,45,54,55/E:(2,3)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s4;s5;;;;s1;s3;s9;s4;s10;;;s17;s18;s17;s18;s20;s19;s21;s22;s2s14;s5s11s14s16;s7s12s13;s6s12;s10s27s30;s8s9;s13s15;s23;s29;s30;s31;s32;s32;s33;s24;s33;s11s27;s23s26;s24s25;s16;s17;s19;s20;s21;s22;s41;s42;s15s26;s18s25;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s46;s47;s48;s49;s50;s51;s52;s53;/rC:9.6727,6.0626,0;10.3208,6.8242,0;7.2075,5.8328,0;7.7286,3.7778,0;10.5848,10.2592,0;7.683,6.7124,0;8.3766,4.5394,0;11.5844,10.2872,0;11.6329,8.5558,0;8.6341,8.4718,0;9.1373,9.1443,0;8.6892,6.2431,0;7.7315,4.9811,0;10.6333,8.5278,0;6.745,3.9583,0;9.1097,9.3515,0;;1.5589,3.3794,0;-.8675,.4975,0;1.559,4.3794,0;.8675,.4975,0;2.422,2.8743,0;2.431,4.8794,0;-.8675,1.5027,0;.8675,1.5027,0;3.294,3.3743,0;9.9853,7.7662,0;10.1093,9.3795,0;8.0411,5.4815,0;8.6826,6.7404,0;9.1582,7.6201,0;12.1085,9.4355,0;7.256,4.1014,0;3.5546,6.2211,0;9.7624,5.1657,0;10.4319,6.7895,0;9.6337,8.4998,0;13.48,8.3486,0;13.417,10.5975,0;5.8844,5.1883,0;-1.4725,3.1448,0;5.9474,2.9394,0;9.0607,8.1472,0;3.303,4.3794,0;0,2.0104,0;7.4491,9.9038,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-.1647,4.0773,0;1.8525,.6702,0;3.5416,1.5293,0;-1.8182,4.0831,0;5.1997,2.2754,0;5.0195,3.6663,0;1.2132,2.441,0;9.8405,5.5916,0;10.8126,6.734,0;6.8156,6.1433,0;6.8336,5.5008,0;7.5543,3.3092,0;8.1598,3.5249,0;10.6578,10.7538,0;10.1104,10.417,0;7.756,7.2071,0;7.2086,6.8702,0;8.6954,4.1542,0;8.8114,4.7864,0;12.0493,10.4713,0;11.4839,10.777,0;11.5599,8.0612,0;12.1074,8.398,0;8.2422,8.7824,0;8.2602,8.1398,0;9.0712,9.6399,0;8.6375,9.1303,0;8.5214,6.7141,0;7.9693,5.4209,0;10.8711,8.9677,0;6.7415,3.4583,0;9.1827,9.8461,0;-.321,-.3833,0;1.0667,3.4672,0;-1.36,.5838,0;1.3889,4.8496,0;1.0376,.0273,0;2.0988,2.4928,0;2.11,5.2628,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.4627,2.9036,0;3.1713,6.5421,0;3.9379,5.9001,0;3.8756,6.6044,0;9.6722,4.6739,0;9.8526,5.6575,0;10.2542,5.0755,0;10.4179,7.2893,0;10.4459,6.2896,0;10.9317,6.8035,0;10.0736,8.262,0;9.1939,8.7376,0;9.8715,8.9397,0;13.1695,7.9567,0;13.7906,8.7405,0;13.8719,8.0381,0;13.749,10.2236,0;13.0851,10.9714,0;13.7909,10.9295,0;6.195,5.5802,0;5.5739,4.7964,0;5.4925,5.4988,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.2794,2.5655,0;5.6154,3.3133,0;7.3485,10.3935,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-.4857,4.4607,0;2.1735,.2869,0;3.3688,1.0601,0;-2.311,4.168,0;5.3002,1.7856,0;
Duplicates	ChEBI8996
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8996.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8996.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8996.sdf