CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38510 (12365)

Formula C₃₃H₄₂O₁₄

MW 662.69

InChIKey ILMJTWSQVCYIKY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 47

Number_Rings 8

Number_Bonds 96

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 14

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -1.35

logP 0.2537

PSA 189.04

MR 154.984

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -514.3224

PM7_Total_Energy_ev -8752.2017

PM7_Electronic_Energy_ev -105732.72585

PM7_Dipole_Debye 5.42018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.825

PM7_LUMO_Energy_ev 0.248

PM7_COSMO_Area_square_ang 514.55

PM7_COSMO_Volue_cubic_ang 743.35

PM7_Electron_Affinity_ev -0.248

PM7_Ionization_Energy_ev 9.825

PM7_Energy_Gap_ev 10.073

PM7_Global_Hardness_ev 5.0365

PM7_Global_Softness_ev 0.19855058076044874

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -1.259125

PM7_Electrophilicity_ev 2.2763558274595455

OPENEYE_Name methyl (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-11-carboxylate

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)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(=O)OC)C

InChI 1/C33H42O14/c1-7-14(2)24(36)45-17-11-18(44-15(3)34)31(26(38)40-6)13-42-20-21(31)30(17)12-43-25(37)22(30)28(4,23(20)35)33-19-10-16(29(33,5)47-33)32(39)8-9-41-27(32)46-19/h7-9,16-23,25,27,35,37,39H,10-13H2,1-6H3

InChI_3D 1S/C33H42O14/c1-7-14(2)24(36)45-17-11-18(44-15(3)34)31(26(38)40-6)13-42-20-21(31)30(17)12-43-25(37)22(30)28(4,23(20)35)33-19-10-16(29(33,5)47-33)32(39)8-9-41-27(32)46-19/h7-9,16-23,25,27,35,37,39H,10-13H2,1-6H3/b14-7+/t16-,17+,18-,19+,20-,21-,22+,23-,25+,27+,28+,29+,30+,31+,32+,33+/m1/s1

AuxInfo 1/0/N:28,29,30,31,32,33,3,1,2,8,9,11,10,4,7,12,18,17,15,16,13,14,19,5,21,6,20,25,27,24,23,22,26,36,42,34,43,35,44,46,37,38,39,47,45,40,41/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;;;;;s8;;;s8;s13;s9;s9;s16;;s14;s1s12s20;s6s10s13s17;s11s13s14s18;s14s19;s15s25;s12s26;s3;s4;s7;s25;s27;;d5;d6;d7;s2s20;s10s16;s11s21;s15s20;s26s27;s19;s21;s22;s5s18;s6s33;s7s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s42;s43;s44;/rC:7.9403,2.2571,0;7.7902,3.2481,0;1.4493,-3.9194,0;1.7959,-2.9814,0;1.1569,-2.2122,0;-.515,2.5722,0;-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;2.4042,-1.485,0;7.0442,1.808,0;.8747,1.5086,0;1.7375,-.0067,0;3.4773,-.0054,0;5.2011,.2964,0;6.1632,.0237,0;2.0883,-4.6886,0;2.7816,-2.8126,0;-3.3449,1.3069,0;3.8173,-.9458,0;7.476,-1.1335,0;-1.1798,4.1716,0;.1713,-2.381,0;-1.4384,2.1884,0;-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;4.1455,-1.6596,0;8.3952,.6956,0;1.5036,-1.2742,0;-.3857,3.5638,0;-1.7194,.7089,0;8.3843,2.0271,0;8.1461,3.5993,0;.9565,-4.0038,0;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;2.4066,-1.985,0;1.7037,-5.0081,0;2.4729,-4.3691,0;2.4078,-5.0732,0;2.866,-3.3054,0;2.6972,-2.3198,0;3.2744,-2.7282,0;-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;3.7582,3.0244,0;4.351,-2.1154,0;8.8634,.871,0;

Duplicates ChEBI38510

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38510.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38510.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38510.sdf

Formula	C₃₃H₄₂O₁₄
MW	662.69
InChIKey	ILMJTWSQVCYIKY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	47
Number_Rings	8
Number_Bonds	96
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	14
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-1.35
logP	0.2537
PSA	189.04
MR	154.984
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-514.3224
PM7_Total_Energy_ev	-8752.2017
PM7_Electronic_Energy_ev	-105732.72585
PM7_Dipole_Debye	5.42018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.825
PM7_LUMO_Energy_ev	0.248
PM7_COSMO_Area_square_ang	514.55
PM7_COSMO_Volue_cubic_ang	743.35
PM7_Electron_Affinity_ev	-0.248
PM7_Ionization_Energy_ev	9.825
PM7_Energy_Gap_ev	10.073
PM7_Global_Hardness_ev	5.0365
PM7_Global_Softness_ev	0.19855058076044874
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-1.259125
PM7_Electrophilicity_ev	2.2763558274595455
OPENEYE_Name	methyl (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-11-carboxylate
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)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(=O)OC)C
InChI	1/C33H42O14/c1-7-14(2)24(36)45-17-11-18(44-15(3)34)31(26(38)40-6)13-42-20-21(31)30(17)12-43-25(37)22(30)28(4,23(20)35)33-19-10-16(29(33,5)47-33)32(39)8-9-41-27(32)46-19/h7-9,16-23,25,27,35,37,39H,10-13H2,1-6H3
InChI_3D	1S/C33H42O14/c1-7-14(2)24(36)45-17-11-18(44-15(3)34)31(26(38)40-6)13-42-20-21(31)30(17)12-43-25(37)22(30)28(4,23(20)35)33-19-10-16(29(33,5)47-33)32(39)8-9-41-27(32)46-19/h7-9,16-23,25,27,35,37,39H,10-13H2,1-6H3/b14-7+/t16-,17+,18-,19+,20-,21-,22+,23-,25+,27+,28+,29+,30+,31+,32+,33+/m1/s1
AuxInfo	1/0/N:28,29,30,31,32,33,3,1,2,8,9,11,10,4,7,12,18,17,15,16,13,14,19,5,21,6,20,25,27,24,23,22,26,36,42,34,43,35,44,46,37,38,39,47,45,40,41/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;;;;;;s8;;;s8;s13;s9;s9;s16;;s14;s1s12s20;s6s10s13s17;s11s13s14s18;s14s19;s15s25;s12s26;s3;s4;s7;s25;s27;;d5;d6;d7;s2s20;s10s16;s11s21;s15s20;s26s27;s19;s21;s22;s5s18;s6s33;s7s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s42;s43;s44;/rC:7.9403,2.2571,0;7.7902,3.2481,0;1.4493,-3.9194,0;1.7959,-2.9814,0;1.1569,-2.2122,0;-.515,2.5722,0;-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;2.4042,-1.485,0;7.0442,1.808,0;.8747,1.5086,0;1.7375,-.0067,0;3.4773,-.0054,0;5.2011,.2964,0;6.1632,.0237,0;2.0883,-4.6886,0;2.7816,-2.8126,0;-3.3449,1.3069,0;3.8173,-.9458,0;7.476,-1.1335,0;-1.1798,4.1716,0;.1713,-2.381,0;-1.4384,2.1884,0;-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;4.1455,-1.6596,0;8.3952,.6956,0;1.5036,-1.2742,0;-.3857,3.5638,0;-1.7194,.7089,0;8.3843,2.0271,0;8.1461,3.5993,0;.9565,-4.0038,0;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;2.4066,-1.985,0;1.7037,-5.0081,0;2.4729,-4.3691,0;2.4078,-5.0732,0;2.866,-3.3054,0;2.6972,-2.3198,0;3.2744,-2.7282,0;-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;3.7582,3.0244,0;4.351,-2.1154,0;8.8634,.871,0;
Duplicates	ChEBI38510
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38510.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38510.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38510.sdf