CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191515 (105306)

Formula C₂₈H₄₀O₁₂

MW 568.62

InChIKey CPJNTZBFGMGXON-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -1.85

logP 0.5015

PSA 207.35

MR 137.492

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -474.0204

PM7_Total_Energy_ev -7521.20109

PM7_Electronic_Energy_ev -82174.51063

PM7_Dipole_Debye 3.77211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev -0.113

PM7_COSMO_Area_square_ang 474.76

PM7_COSMO_Volue_cubic_ang 650.99

PM7_Electron_Affinity_ev 0.113

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 9.272

PM7_Global_Hardness_ev 4.636

PM7_Global_Softness_ev 0.21570319240724764

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -1.159

PM7_Electrophilicity_ev 2.432377157031924

OPENEYE_Name 2-[(1~{R},2~{R},2'~{R},4~{a}~{R},5~{R},5'~{S},6~{R},8~{R},8~{a}~{S})-5'-(3-furyl)-2',8-dihydroxy-1,4~{a},6,8~{a}-tetrakis(hydroxymethyl)-2-[(~{E})-2-methylbut-2-enoyl]oxy-spiro[decalin-5,3'-tetrahydrofuran]-1-yl]acetic acid

SMILES c1cocc1C2CC3(C(CC(C4(C3(CCC(C4(CC(=O)O)CO)OC(=O)C(=CC)C)CO)CO)O)CO)C(O2)O

Canonical_SMILES C/C=C(/C(=O)O[C@@H]1CC[C@]2([C@]([C@@]1(CO)CC(=O)O)(CO)[C@H](O)C[C@H]([C@@]12C[C@H](O[C@H]1O)c1cocc1)CO)CO)C

InChI 1/C28H40O12/c1-3-16(2)23(36)40-21-4-6-26(14-31)27(9-19(39-24(27)37)17-5-7-38-12-17)18(11-29)8-20(33)28(26,15-32)25(21,13-30)10-22(34)35/h3,5,7,12,18-21,24,29-33,37H,4,6,8-11,13-15H2,1-2H3,(H,34,35)/f/h34H

InChI_3D 1S/C28H40O12/c1-3-16(2)23(36)40-21-4-6-26(14-31)27(9-19(39-24(27)37)17-5-7-38-12-17)18(11-29)8-20(33)28(26,15-32)25(21,13-30)10-22(34)35/h3,5,7,12,18-21,24,29-33,37H,4,6,8-11,13-15H2,1-2H3,(H,34,35)/b16-3+/t18-,19-,20+,21+,24+,25+,26-,27-,28+/m0/s1

AuxInfo 1/1/N:22,23,5,9,1,10,2,12,11,24,25,3,28,26,27,6,4,14,13,16,15,8,7,17,21,19,18,20,36,39,37,38,34,30,33,29,35,31,32,40/E:(34,35)/F:22,23,5,9,1,10,2,12,11,24,25,3,28,26,27,6,4,14,13,16,15,8,7,17,21,19,18,20,36,39,37,38,34,33,30,29,35,31,32,40/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;w5;s6;;;s9;;;s4s11;s12;s9;s12;;s11s14s17;s10s18;s16s19;s15s20;s5;s6;s8s21;s14;s19;s20;s21;d7;d8;s2s3;s13s17;s8;s16;s17;s25;s26;s27;s28;s7s15;s1;s2;s3;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;/rC:2.1574,4.5461,0;2.3711,5.5229,0;3.7712,4.7084,0;3.0231,4.0425,0;-3.6897,.6698,0;-3.0431,1.4326,0;-2.0591,1.254,0;-.9172,-2.5999,0;.0051,1.0055,0;.8736,1.5067,0;3.4296,2.0899,0;3.4768,-.0204,0;3.1232,3.0475,0;3.4826,.9866,0;;2.6011,-.516,0;1.8028,2.0971,0;2.6136,1.5024,0;1.7426,.9968,0;1.7367,-.0102,0;.8635,-.5043,0;-3.3524,-.2716,0;-3.3803,2.374,0;-.2697,-1.8379,0;5.2036,.6692,0;.8734,.5024,0;2.6056,.4847,0;1.9784,-1.8532,0;-1.4125,2.0168,0;-1.9009,-2.4201,0;3.366,5.6276,0;2.1176,3.052,0;-.581,-3.5417,0;3.7157,-1.8652,0;1.299,1.2333,0;6.187,.4878,0;1.3678,-.3668,0;2.1107,1.3537,0;2.6154,-2.624,0;-1.7219,.3126,0;1.6997,4.3448,0;2.0376,5.8954,0;4.2598,4.6022,0;-4.1817,.7591,0;-.4876,.9204,0;-.1651,1.4757,0;.5532,1.8905,0;1.1968,1.8882,0;3.8873,2.2912,0;3.6777,1.6558,0;3.9698,.0631,0;3.6442,-.4915,0;3.6127,3.1493,0;3.6583,1.4547,0;-.1734,-.469,0;2.2771,-.8968,0;1.3469,2.3025,0;-2.8817,-.103,0;-3.8231,-.4402,0;-3.1838,-.7423,0;-2.9096,2.5426,0;-3.851,2.2054,0;-3.549,2.8447,0;-.6507,-1.5141,0;.1113,-2.1616,0;5.2943,1.1609,0;5.1129,.1775,0;.4388,.2552,0;.6262,.937,0;3.0401,.7322,0;2.8531,.0503,0;1.593,-2.1717,0;2.3638,-1.5347,0;-.9048,-3.9227,0;3.5411,-2.3337,0;1.547,.7992,0;6.3543,.0166,0;1.115,-.7982,0;2.3632,1.7852,0;2.4409,-3.0926,0;

Duplicates ChEBI191515

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191515.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191515.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191515.sdf

Formula	C₂₈H₄₀O₁₂
MW	568.62
InChIKey	CPJNTZBFGMGXON-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-1.85
logP	0.5015
PSA	207.35
MR	137.492
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-474.0204
PM7_Total_Energy_ev	-7521.20109
PM7_Electronic_Energy_ev	-82174.51063
PM7_Dipole_Debye	3.77211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	-0.113
PM7_COSMO_Area_square_ang	474.76
PM7_COSMO_Volue_cubic_ang	650.99
PM7_Electron_Affinity_ev	0.113
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	9.272
PM7_Global_Hardness_ev	4.636
PM7_Global_Softness_ev	0.21570319240724764
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-1.159
PM7_Electrophilicity_ev	2.432377157031924
OPENEYE_Name	2-[(1~{R},2~{R},2'~{R},4~{a}~{R},5~{R},5'~{S},6~{R},8~{R},8~{a}~{S})-5'-(3-furyl)-2',8-dihydroxy-1,4~{a},6,8~{a}-tetrakis(hydroxymethyl)-2-[(~{E})-2-methylbut-2-enoyl]oxy-spiro[decalin-5,3'-tetrahydrofuran]-1-yl]acetic acid
SMILES	c1cocc1C2CC3(C(CC(C4(C3(CCC(C4(CC(=O)O)CO)OC(=O)C(=CC)C)CO)CO)O)CO)C(O2)O
Canonical_SMILES	C/C=C(/C(=O)O[C@@H]1CC[C@]2([C@]([C@@]1(CO)CC(=O)O)(CO)[C@H](O)C[C@H]([C@@]12C[C@H](O[C@H]1O)c1cocc1)CO)CO)C
InChI	1/C28H40O12/c1-3-16(2)23(36)40-21-4-6-26(14-31)27(9-19(39-24(27)37)17-5-7-38-12-17)18(11-29)8-20(33)28(26,15-32)25(21,13-30)10-22(34)35/h3,5,7,12,18-21,24,29-33,37H,4,6,8-11,13-15H2,1-2H3,(H,34,35)/f/h34H
InChI_3D	1S/C28H40O12/c1-3-16(2)23(36)40-21-4-6-26(14-31)27(9-19(39-24(27)37)17-5-7-38-12-17)18(11-29)8-20(33)28(26,15-32)25(21,13-30)10-22(34)35/h3,5,7,12,18-21,24,29-33,37H,4,6,8-11,13-15H2,1-2H3,(H,34,35)/b16-3+/t18-,19-,20+,21+,24+,25+,26-,27-,28+/m0/s1
AuxInfo	1/1/N:22,23,5,9,1,10,2,12,11,24,25,3,28,26,27,6,4,14,13,16,15,8,7,17,21,19,18,20,36,39,37,38,34,30,33,29,35,31,32,40/E:(34,35)/F:22,23,5,9,1,10,2,12,11,24,25,3,28,26,27,6,4,14,13,16,15,8,7,17,21,19,18,20,36,39,37,38,34,33,30,29,35,31,32,40/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;w5;s6;;;s9;;;s4s11;s12;s9;s12;;s11s14s17;s10s18;s16s19;s15s20;s5;s6;s8s21;s14;s19;s20;s21;d7;d8;s2s3;s13s17;s8;s16;s17;s25;s26;s27;s28;s7s15;s1;s2;s3;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;/rC:2.1574,4.5461,0;2.3711,5.5229,0;3.7712,4.7084,0;3.0231,4.0425,0;-3.6897,.6698,0;-3.0431,1.4326,0;-2.0591,1.254,0;-.9172,-2.5999,0;.0051,1.0055,0;.8736,1.5067,0;3.4296,2.0899,0;3.4768,-.0204,0;3.1232,3.0475,0;3.4826,.9866,0;;2.6011,-.516,0;1.8028,2.0971,0;2.6136,1.5024,0;1.7426,.9968,0;1.7367,-.0102,0;.8635,-.5043,0;-3.3524,-.2716,0;-3.3803,2.374,0;-.2697,-1.8379,0;5.2036,.6692,0;.8734,.5024,0;2.6056,.4847,0;1.9784,-1.8532,0;-1.4125,2.0168,0;-1.9009,-2.4201,0;3.366,5.6276,0;2.1176,3.052,0;-.581,-3.5417,0;3.7157,-1.8652,0;1.299,1.2333,0;6.187,.4878,0;1.3678,-.3668,0;2.1107,1.3537,0;2.6154,-2.624,0;-1.7219,.3126,0;1.6997,4.3448,0;2.0376,5.8954,0;4.2598,4.6022,0;-4.1817,.7591,0;-.4876,.9204,0;-.1651,1.4757,0;.5532,1.8905,0;1.1968,1.8882,0;3.8873,2.2912,0;3.6777,1.6558,0;3.9698,.0631,0;3.6442,-.4915,0;3.6127,3.1493,0;3.6583,1.4547,0;-.1734,-.469,0;2.2771,-.8968,0;1.3469,2.3025,0;-2.8817,-.103,0;-3.8231,-.4402,0;-3.1838,-.7423,0;-2.9096,2.5426,0;-3.851,2.2054,0;-3.549,2.8447,0;-.6507,-1.5141,0;.1113,-2.1616,0;5.2943,1.1609,0;5.1129,.1775,0;.4388,.2552,0;.6262,.937,0;3.0401,.7322,0;2.8531,.0503,0;1.593,-2.1717,0;2.3638,-1.5347,0;-.9048,-3.9227,0;3.5411,-2.3337,0;1.547,.7992,0;6.3543,.0166,0;1.115,-.7982,0;2.3632,1.7852,0;2.4409,-3.0926,0;
Duplicates	ChEBI191515
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191515.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191515.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191515.sdf