CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38520 (12366)

Formula C₃₂H₄₂O₁₂

MW 618.68

InChIKey DTVGLMFEPSBEIA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 44

Number_Rings 8

Number_Bonds 93

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.21

logP 1.1006

PSA 162.74

MR 148.892

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.31452

PM7_Total_Energy_ev -8038.61452

PM7_Electronic_Energy_ev -93872.39399

PM7_Dipole_Debye 5.38389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.771

PM7_LUMO_Energy_ev 0.312

PM7_COSMO_Area_square_ang 505.96

PM7_COSMO_Volue_cubic_ang 704.99

PM7_Electron_Affinity_ev -0.312

PM7_Ionization_Energy_ev 9.771

PM7_Energy_Gap_ev 10.083

PM7_Global_Hardness_ev 5.0415

PM7_Global_Softness_ev 0.19835366458395318

PM7_Chemical_Potential_ev -4.7295

PM7_Electronigativity_ev 4.7295

PM7_Back_Donation_Energy_ev -1.260375

PM7_Electrophilicity_ev 2.21840426956263

OPENEYE_Name [(1~{S},4~{S},5~{R},6~{S},7~{S},8~{R},11~{R},12~{R},14~{S},15~{S})-12-acetoxy-4,7-dihydroxy-6-[(1~{S},2~{S},6~{S},8~{S},9~{R},11~{S})-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0^{2,6}.0^{9,11}]dodec-3-en-9-yl]-6,11-dimethyl-3,9-dioxatetracyclo[6.6.1.0^{1,5}.0^{11,15}]pentadecan-14-yl] (~{E})-2-methylbut-2-enoate

SMILES C1=COC2C1(C3CC(O2)C4(C3(O4)C)C5(C6C(OCC67C8C(C5O)OCC8(C(CC7OC(=O)C(=CC)C)OC(=O)C)C)O)C)O

Canonical_SMILES C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@@H]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1)O)C)C

InChI 1/C32H42O12/c1-7-14(2)24(35)42-18-11-17(41-15(3)33)27(4)12-39-20-21(27)30(18)13-40-25(36)22(30)28(5,23(20)34)32-19-10-16(29(32,6)44-32)31(37)8-9-38-26(31)43-19/h7-9,16-23,25-26,34,36-37H,10-13H2,1-6H3

InChI_3D 1S/C32H42O12/c1-7-14(2)24(35)42-18-11-17(41-15(3)33)27(4)12-39-20-21(27)30(18)13-40-25(36)22(30)28(5,23(20)34)32-19-10-16(29(32,6)44-32)31(37)8-9-38-26(31)43-19/h7-9,16-23,25-26,34,36-37H,10-13H2,1-6H3/b14-7+/t16-,17-,18+,19+,20-,21+,22+,23-,25+,26+,27-,28+,29+,30+,31+,32+/m1/s1

AuxInfo 1/0/N:27,28,29,30,31,32,3,1,2,7,8,10,9,4,6,11,17,16,14,15,12,13,18,5,20,19,23,24,26,22,21,25,34,40,33,41,42,35,36,37,44,43,38,39/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;;;;s7;;;s7;s12;s8;s8;s15;;s13;s1s11s19;s9s12s13s16;s10s12s17;s13s18;s14s24;s11s25;s3;s4;s6;s23;s24;s26;d5;d6;s2s19;s10s15;s9s20;s14s19;s25s26;s18;s20;s21;s5s16;s6s17;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s40;s41;s42;/rC:7.9403,2.2571,0;7.7902,3.2481,0;-2.8814,-2.2457,0;-1.8975,-2.4242,0;-1.2509,-1.6614,0;-2.3595,1.4771,0;6.1559,1.6346,0;;.9959,-.681,0;1.1339,2.4865,0;6.7732,.8341,0;1.7448,.998,0;2.608,-.5037,0;5.1007,1.3051,0;2.6086,1.5019,0;.8646,-.505,0;.0051,1.0068,0;3.4776,.9974,0;6.3401,2.5214,0;2.4042,-1.485,0;7.0442,1.808,0;1.7375,-.0067,0;.8747,1.5086,0;3.4773,-.0054,0;5.2011,.2964,0;6.1632,.0237,0;-3.528,-3.0085,0;-1.5601,-3.3656,0;-3.3449,1.3069,0;-.515,2.5722,0;4.0723,-1.6512,0;6.9134,-.6375,0;-1.5882,-.72,0;-2.0142,2.4156,0;6.8012,3.4114,0;2.3442,2.4815,0;1.4079,-1.5947,0;5.3703,2.2738,0;5.446,-.6732,0;4.0789,2.6408,0;2.4091,-2.485,0;8.3952,.6956,0;-.2669,-1.84,0;-1.7194,.7089,0;8.3843,2.0271,0;8.1461,3.5993,0;-3.0501,-1.775,0;5.9517,2.091,0;6.5851,1.8911,0;-.1734,-.469,0;-.492,.0893,0;.5641,-.9331,0;.7001,-.2779,0;.6415,2.5731,0;1.1784,2.9845,0;7.2216,.6128,0;1.31,.7511,0;3.0127,-.7973,0;4.6026,1.3481,0;2.6091,1.0019,0;1.1841,-.8896,0;-.165,1.477,0;3.9699,.9101,0;6.0291,2.9129,0;2.9017,-1.5349,0;-3.1466,-3.3318,0;-3.9094,-2.6852,0;-3.8513,-3.3899,0;-2.0308,-3.5343,0;-1.0895,-3.1969,0;-1.3915,-3.8363,0;-3.43,1.7996,0;-3.8376,1.2218,0;-3.2598,.8142,0;-.8189,2.1752,0;-.2111,2.9693,0;-.912,2.8761,0;3.6021,-1.8211,0;4.5425,-1.4812,0;4.2423,-2.1214,0;7.244,-.2624,0;6.5828,-1.0126,0;7.2885,-.9681,0;3.7582,3.0244,0;1.9773,-2.7371,0;8.8634,.871,0;

Duplicates ChEBI38520

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38520.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38520.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38520.sdf

Formula	C₃₂H₄₂O₁₂
MW	618.68
InChIKey	DTVGLMFEPSBEIA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	44
Number_Rings	8
Number_Bonds	93
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.21
logP	1.1006
PSA	162.74
MR	148.892
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.31452
PM7_Total_Energy_ev	-8038.61452
PM7_Electronic_Energy_ev	-93872.39399
PM7_Dipole_Debye	5.38389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.771
PM7_LUMO_Energy_ev	0.312
PM7_COSMO_Area_square_ang	505.96
PM7_COSMO_Volue_cubic_ang	704.99
PM7_Electron_Affinity_ev	-0.312
PM7_Ionization_Energy_ev	9.771
PM7_Energy_Gap_ev	10.083
PM7_Global_Hardness_ev	5.0415
PM7_Global_Softness_ev	0.19835366458395318
PM7_Chemical_Potential_ev	-4.7295
PM7_Electronigativity_ev	4.7295
PM7_Back_Donation_Energy_ev	-1.260375
PM7_Electrophilicity_ev	2.21840426956263
OPENEYE_Name	[(1~{S},4~{S},5~{R},6~{S},7~{S},8~{R},11~{R},12~{R},14~{S},15~{S})-12-acetoxy-4,7-dihydroxy-6-[(1~{S},2~{S},6~{S},8~{S},9~{R},11~{S})-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0^{2,6}.0^{9,11}]dodec-3-en-9-yl]-6,11-dimethyl-3,9-dioxatetracyclo[6.6.1.0^{1,5}.0^{11,15}]pentadecan-14-yl] (~{E})-2-methylbut-2-enoate
SMILES	C1=COC2C1(C3CC(O2)C4(C3(O4)C)C5(C6C(OCC67C8C(C5O)OCC8(C(CC7OC(=O)C(=CC)C)OC(=O)C)C)O)C)O
Canonical_SMILES	C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@@H]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1)O)C)C
InChI	1/C32H42O12/c1-7-14(2)24(35)42-18-11-17(41-15(3)33)27(4)12-39-20-21(27)30(18)13-40-25(36)22(30)28(5,23(20)34)32-19-10-16(29(32,6)44-32)31(37)8-9-38-26(31)43-19/h7-9,16-23,25-26,34,36-37H,10-13H2,1-6H3
InChI_3D	1S/C32H42O12/c1-7-14(2)24(35)42-18-11-17(41-15(3)33)27(4)12-39-20-21(27)30(18)13-40-25(36)22(30)28(5,23(20)34)32-19-10-16(29(32,6)44-32)31(37)8-9-38-26(31)43-19/h7-9,16-23,25-26,34,36-37H,10-13H2,1-6H3/b14-7+/t16-,17-,18+,19+,20-,21+,22+,23-,25+,26+,27-,28+,29+,30+,31+,32+/m1/s1
AuxInfo	1/0/N:27,28,29,30,31,32,3,1,2,7,8,10,9,4,6,11,17,16,14,15,12,13,18,5,20,19,23,24,26,22,21,25,34,40,33,41,42,35,36,37,44,43,38,39/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;;;;s7;;;s7;s12;s8;s8;s15;;s13;s1s11s19;s9s12s13s16;s10s12s17;s13s18;s14s24;s11s25;s3;s4;s6;s23;s24;s26;d5;d6;s2s19;s10s15;s9s20;s14s19;s25s26;s18;s20;s21;s5s16;s6s17;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s40;s41;s42;/rC:7.9403,2.2571,0;7.7902,3.2481,0;-2.8814,-2.2457,0;-1.8975,-2.4242,0;-1.2509,-1.6614,0;-2.3595,1.4771,0;6.1559,1.6346,0;;.9959,-.681,0;1.1339,2.4865,0;6.7732,.8341,0;1.7448,.998,0;2.608,-.5037,0;5.1007,1.3051,0;2.6086,1.5019,0;.8646,-.505,0;.0051,1.0068,0;3.4776,.9974,0;6.3401,2.5214,0;2.4042,-1.485,0;7.0442,1.808,0;1.7375,-.0067,0;.8747,1.5086,0;3.4773,-.0054,0;5.2011,.2964,0;6.1632,.0237,0;-3.528,-3.0085,0;-1.5601,-3.3656,0;-3.3449,1.3069,0;-.515,2.5722,0;4.0723,-1.6512,0;6.9134,-.6375,0;-1.5882,-.72,0;-2.0142,2.4156,0;6.8012,3.4114,0;2.3442,2.4815,0;1.4079,-1.5947,0;5.3703,2.2738,0;5.446,-.6732,0;4.0789,2.6408,0;2.4091,-2.485,0;8.3952,.6956,0;-.2669,-1.84,0;-1.7194,.7089,0;8.3843,2.0271,0;8.1461,3.5993,0;-3.0501,-1.775,0;5.9517,2.091,0;6.5851,1.8911,0;-.1734,-.469,0;-.492,.0893,0;.5641,-.9331,0;.7001,-.2779,0;.6415,2.5731,0;1.1784,2.9845,0;7.2216,.6128,0;1.31,.7511,0;3.0127,-.7973,0;4.6026,1.3481,0;2.6091,1.0019,0;1.1841,-.8896,0;-.165,1.477,0;3.9699,.9101,0;6.0291,2.9129,0;2.9017,-1.5349,0;-3.1466,-3.3318,0;-3.9094,-2.6852,0;-3.8513,-3.3899,0;-2.0308,-3.5343,0;-1.0895,-3.1969,0;-1.3915,-3.8363,0;-3.43,1.7996,0;-3.8376,1.2218,0;-3.2598,.8142,0;-.8189,2.1752,0;-.2111,2.9693,0;-.912,2.8761,0;3.6021,-1.8211,0;4.5425,-1.4812,0;4.2423,-2.1214,0;7.244,-.2624,0;6.5828,-1.0126,0;7.2885,-.9681,0;3.7582,3.0244,0;1.9773,-2.7371,0;8.8634,.871,0;
Duplicates	ChEBI38520
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38520.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38520.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38520.sdf