CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2942 (929)

Formula C₃₅H₄₄O₁₆

MW 720.72

InChIKey FTNJWQUOZFUQQJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 51

Number_Rings 8

Number_Bonds 102

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 16

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -1.12

logP -0.2031

PSA 215.34

MR 165.921

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -578.14728

PM7_Total_Energy_ev -9614.68103

PM7_Electronic_Energy_ev -121413.15772

PM7_Dipole_Debye 5.12793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.619

PM7_LUMO_Energy_ev 0.084

PM7_COSMO_Area_square_ang 549.09

PM7_COSMO_Volue_cubic_ang 797.02

PM7_Electron_Affinity_ev -0.084

PM7_Ionization_Energy_ev 9.619

PM7_Energy_Gap_ev 9.703

PM7_Global_Hardness_ev 4.8515

PM7_Global_Softness_ev 0.20612181799443471

PM7_Chemical_Potential_ev -4.7675

PM7_Electronigativity_ev 4.7675

PM7_Back_Donation_Energy_ev -1.212875

PM7_Electrophilicity_ev 2.3424771977738845

OPENEYE_Name dimethyl (1~{S},4~{S},5~{R},6~{S},7~{S},8~{R},11~{S},12~{R},14~{S},15~{R})-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-methyl-14-[(~{E})-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.0^{1,5}.0^{11,15}]pentadecane-4,11-dicarboxylate

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)OC)(C(=O)OC)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@]([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(=O)OC)C(=O)OC)C

InChI 1/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3

InChI_3D 1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1

AuxInfo 1/0/N:29,30,31,32,33,34,35,3,1,2,9,10,11,12,4,8,13,19,18,16,17,14,20,5,15,6,7,21,26,28,25,23,22,24,27,39,45,36,37,38,46,47,49,50,40,41,42,51,48,43,44/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;;;;;;s9;;;s9;s14;s10;s10;s17;;s1s13s21;s6s11s14s18;s7s15;s12s14s15s19;s15s20;s16s26;s13s27;s3;s4;s8;s26;s28;;;d5;d6;d7;d8;s2s21;s11s17;s12s24;s16s21;s27s28;s20;s22;s24;s5s19;s6s34;s7s35;s8s18;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s45;s46;s47;/rC:7.9403,2.2571,0;7.7902,3.2481,0;.0115,-2.1887,0;.6505,-2.9579,0;1.6362,-2.7891,0;-.515,2.5722,0;4.1455,-1.6596,0;-2.3595,1.4771,0;6.1559,1.6346,0;;1.1339,2.4865,0;.9959,-.681,0;6.7732,.8341,0;1.7448,.998,0;2.608,-.5037,0;5.1007,1.3051,0;2.6086,1.5019,0;.0051,1.0068,0;.8646,-.505,0;3.4776,.9974,0;6.3401,2.5214,0;7.0442,1.808,0;.8747,1.5086,0;2.4042,-1.485,0;1.7375,-.0067,0;3.4773,-.0054,0;5.2011,.2964,0;6.1632,.0237,0;-.9741,-2.3575,0;.3039,-3.8959,0;-3.3449,1.3069,0;3.8173,-.9458,0;7.476,-1.1335,0;-1.1798,4.1716,0;5.5516,-2.671,0;2.2752,-3.5583,0;-1.4384,2.1884,0;4.7294,-.8478,0;-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;8.3952,.6956,0;2.4091,-2.485,0;1.9828,-1.8511,0;-.3857,3.5638,0;4.5565,-2.5712,0;-1.7194,.7089,0;8.3843,2.0271,0;8.1461,3.5993,0;.1849,-1.7197,0;5.9517,2.091,0;6.5851,1.8911,0;-.1734,-.469,0;-.492,.0893,0;.6415,2.5731,0;1.1784,2.9845,0;.5641,-.9331,0;.7001,-.2779,0;7.2216,.6128,0;1.31,.7511,0;3.0127,-.7973,0;4.6026,1.3481,0;2.6091,1.0019,0;-.165,1.477,0;.5413,-.8864,0;3.9699,.9101,0;6.0291,2.9129,0;-1.0585,-1.8646,0;-.8897,-2.8503,0;-1.4669,-2.4419,0;-.1651,-3.7226,0;.7729,-4.0692,0;.1306,-4.3649,0;-3.43,1.7996,0;-3.2598,.8142,0;-3.8376,1.2218,0;3.3471,-1.1158,0;4.2875,-.7758,0;3.9873,-1.416,0;7.8066,-.7584,0;7.1454,-1.5085,0;7.8511,-1.4641,0;-.8759,4.5687,0;-1.4837,3.7745,0;-1.5768,4.4755,0;5.5017,-3.1685,0;5.6014,-2.1735,0;6.0491,-2.7209,0;3.7582,3.0244,0;8.8634,.871,0;2.8433,-2.7329,0;

Duplicates ChEBI2942;ChEBI38471

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2942.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2942.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2942.sdf

Formula	C₃₅H₄₄O₁₆
MW	720.72
InChIKey	FTNJWQUOZFUQQJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	51
Number_Rings	8
Number_Bonds	102
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	16
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-1.12
logP	-0.2031
PSA	215.34
MR	165.921
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-578.14728
PM7_Total_Energy_ev	-9614.68103
PM7_Electronic_Energy_ev	-121413.15772
PM7_Dipole_Debye	5.12793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.619
PM7_LUMO_Energy_ev	0.084
PM7_COSMO_Area_square_ang	549.09
PM7_COSMO_Volue_cubic_ang	797.02
PM7_Electron_Affinity_ev	-0.084
PM7_Ionization_Energy_ev	9.619
PM7_Energy_Gap_ev	9.703
PM7_Global_Hardness_ev	4.8515
PM7_Global_Softness_ev	0.20612181799443471
PM7_Chemical_Potential_ev	-4.7675
PM7_Electronigativity_ev	4.7675
PM7_Back_Donation_Energy_ev	-1.212875
PM7_Electrophilicity_ev	2.3424771977738845
OPENEYE_Name	dimethyl (1~{S},4~{S},5~{R},6~{S},7~{S},8~{R},11~{S},12~{R},14~{S},15~{R})-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-methyl-14-[(~{E})-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.0^{1,5}.0^{11,15}]pentadecane-4,11-dicarboxylate
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)OC)(C(=O)OC)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@]([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(=O)OC)C(=O)OC)C
InChI	1/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3
InChI_3D	1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1
AuxInfo	1/0/N:29,30,31,32,33,34,35,3,1,2,9,10,11,12,4,8,13,19,18,16,17,14,20,5,15,6,7,21,26,28,25,23,22,24,27,39,45,36,37,38,46,47,49,50,40,41,42,51,48,43,44/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;;;;;;s9;;;s9;s14;s10;s10;s17;;s1s13s21;s6s11s14s18;s7s15;s12s14s15s19;s15s20;s16s26;s13s27;s3;s4;s8;s26;s28;;;d5;d6;d7;d8;s2s21;s11s17;s12s24;s16s21;s27s28;s20;s22;s24;s5s19;s6s34;s7s35;s8s18;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s45;s46;s47;/rC:7.9403,2.2571,0;7.7902,3.2481,0;.0115,-2.1887,0;.6505,-2.9579,0;1.6362,-2.7891,0;-.515,2.5722,0;4.1455,-1.6596,0;-2.3595,1.4771,0;6.1559,1.6346,0;;1.1339,2.4865,0;.9959,-.681,0;6.7732,.8341,0;1.7448,.998,0;2.608,-.5037,0;5.1007,1.3051,0;2.6086,1.5019,0;.0051,1.0068,0;.8646,-.505,0;3.4776,.9974,0;6.3401,2.5214,0;7.0442,1.808,0;.8747,1.5086,0;2.4042,-1.485,0;1.7375,-.0067,0;3.4773,-.0054,0;5.2011,.2964,0;6.1632,.0237,0;-.9741,-2.3575,0;.3039,-3.8959,0;-3.3449,1.3069,0;3.8173,-.9458,0;7.476,-1.1335,0;-1.1798,4.1716,0;5.5516,-2.671,0;2.2752,-3.5583,0;-1.4384,2.1884,0;4.7294,-.8478,0;-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;8.3952,.6956,0;2.4091,-2.485,0;1.9828,-1.8511,0;-.3857,3.5638,0;4.5565,-2.5712,0;-1.7194,.7089,0;8.3843,2.0271,0;8.1461,3.5993,0;.1849,-1.7197,0;5.9517,2.091,0;6.5851,1.8911,0;-.1734,-.469,0;-.492,.0893,0;.6415,2.5731,0;1.1784,2.9845,0;.5641,-.9331,0;.7001,-.2779,0;7.2216,.6128,0;1.31,.7511,0;3.0127,-.7973,0;4.6026,1.3481,0;2.6091,1.0019,0;-.165,1.477,0;.5413,-.8864,0;3.9699,.9101,0;6.0291,2.9129,0;-1.0585,-1.8646,0;-.8897,-2.8503,0;-1.4669,-2.4419,0;-.1651,-3.7226,0;.7729,-4.0692,0;.1306,-4.3649,0;-3.43,1.7996,0;-3.2598,.8142,0;-3.8376,1.2218,0;3.3471,-1.1158,0;4.2875,-.7758,0;3.9873,-1.416,0;7.8066,-.7584,0;7.1454,-1.5085,0;7.8511,-1.4641,0;-.8759,4.5687,0;-1.4837,3.7745,0;-1.5768,4.4755,0;5.5017,-3.1685,0;5.6014,-2.1735,0;6.0491,-2.7209,0;3.7582,3.0244,0;8.8634,.871,0;2.8433,-2.7329,0;
Duplicates	ChEBI2942;ChEBI38471
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2942.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2942.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2942.sdf