CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182912 (97829)

Formula C₂₅H₃₆O₁₂

MW 528.55

InChIKey PRWWZXHOHQRKDQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 12

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -1.47

logP -1.2334

PSA 187.9

MR 125.121

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -441.21532

PM7_Total_Energy_ev -7097.90538

PM7_Electronic_Energy_ev -65744.24851

PM7_Dipole_Debye 2.86639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.898

PM7_LUMO_Energy_ev 0.003

PM7_COSMO_Area_square_ang 505.91

PM7_COSMO_Volue_cubic_ang 623.51

PM7_Electron_Affinity_ev -0.003

PM7_Ionization_Energy_ev 9.898

PM7_Energy_Gap_ev 9.901

PM7_Global_Hardness_ev 4.9505

PM7_Global_Softness_ev 0.201999798000202

PM7_Chemical_Potential_ev -4.9475

PM7_Electronigativity_ev 4.9475

PM7_Back_Donation_Energy_ev -1.237625

PM7_Electrophilicity_ev 2.472250908999091

OPENEYE_Name [(1~{S},2~{R},4~{S},5~{R},6~{S},10~{S})-6-hydroxy-2-methyl-10-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl] (2~{E},6~{S})-6-hydroxy-2,6-dimethyl-octa-2,7-dienoate

SMILES C1=COC(C2C1(C(C3C2(O3)C)OC(=O)C(=CCCC(C=C)(C)O)C)O)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@]2(C)O[C@H]2[C@H]3OC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C25H36O12/c1-5-23(3,31)8-6-7-12(2)20(30)35-19-18-24(4,37-18)17-22(33-10-9-25(17,19)32)36-21-16(29)15(28)14(27)13(11-26)34-21/h5,7,9-10,13-19,21-22,26-29,31-32H,1,6,8,11H2,2-4H3

InChI_3D 1S/C25H36O12/c1-5-23(3,31)8-6-7-12(2)20(30)35-19-18-24(4,37-18)17-22(33-10-9-25(17,19)32)36-21-16(29)15(28)14(27)13(11-26)34-21/h5,7,9-10,13-19,21-22,26-29,31-32H,1,6,8,11H2,2-4H3/b12-7+/t13-,14-,15+,16-,17-,18+,19-,21+,22+,23-,24-,25+/m1/s1

AuxInfo 1/0/N:3,19,21,20,4,22,5,24,1,2,23,6,14,12,11,13,8,9,10,7,16,15,25,18,17,34,31,30,32,26,35,33,27,29,36,37,28/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;w5;s6;;;s9;;s11;s11;s12;s8;s13;s1s8s10;s8s9;s6;s18;;s5;s14;s22;s4s21s24;d7;s2s15;s9s18;s14s16;s11;s12;s13;s17;s23;s25;s7s10;s15s16;s1;s2;s3;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s30;s31;s32;s33;s34;s35;/rC:3.2949,4.3726,0;3.291,3.3726,0;4.7404,11.969,0;4.841,10.9741,0;5.7835,7.9555,0;5.3732,7.0435,0;4.3782,6.9429,0;1.5629,4.3794,0;1.2327,5.9634,0;2.2268,5.8549,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.5589,3.3794,0;.8675,1.5027,0;2.4308,4.876,0;.8224,5.0514,0;5.9578,6.2322,0;.0766,4.3852,0;3.4451,11.2008,0;5.1989,8.7668,0;-1.4725,3.1448,0;4.6143,9.5781,0;4.0297,10.3895,0;3.7936,7.7543,0;2.423,2.876,0;.2378,5.8627,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.5189,5.2863,0;-1.8182,4.0831,0;3.2184,9.8049,0;3.9679,6.031,0;1.2132,2.441,0;3.7289,4.6209,0;3.723,3.1209,0;5.1461,12.2613,0;4.2844,12.1741,0;5.297,10.7689,0;6.2809,8.0058,0;1.9949,4.1277,0;1.2346,6.4634,0;2.2288,6.3549,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.0669,3.4681,0;1.3597,1.4149,0;5.5521,5.9399,0;6.3634,6.5245,0;6.2501,5.8266,0;-.2565,4.7581,0;.4097,4.0123,0;-.2963,4.0521,0;3.0394,10.9085,0;3.8508,11.4931,0;3.1528,11.6064,0;4.7932,8.4745,0;5.6045,9.0591,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.02,9.8704,0;4.2086,9.2858,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;1.1132,4.994,0;-2.311,4.168,0;2.7624,10.01,0;

Duplicates ChEBI182912

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182912.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182912.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182912.sdf

Formula	C₂₅H₃₆O₁₂
MW	528.55
InChIKey	PRWWZXHOHQRKDQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	12
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-1.47
logP	-1.2334
PSA	187.9
MR	125.121
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-441.21532
PM7_Total_Energy_ev	-7097.90538
PM7_Electronic_Energy_ev	-65744.24851
PM7_Dipole_Debye	2.86639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.898
PM7_LUMO_Energy_ev	0.003
PM7_COSMO_Area_square_ang	505.91
PM7_COSMO_Volue_cubic_ang	623.51
PM7_Electron_Affinity_ev	-0.003
PM7_Ionization_Energy_ev	9.898
PM7_Energy_Gap_ev	9.901
PM7_Global_Hardness_ev	4.9505
PM7_Global_Softness_ev	0.201999798000202
PM7_Chemical_Potential_ev	-4.9475
PM7_Electronigativity_ev	4.9475
PM7_Back_Donation_Energy_ev	-1.237625
PM7_Electrophilicity_ev	2.472250908999091
OPENEYE_Name	[(1~{S},2~{R},4~{S},5~{R},6~{S},10~{S})-6-hydroxy-2-methyl-10-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl] (2~{E},6~{S})-6-hydroxy-2,6-dimethyl-octa-2,7-dienoate
SMILES	C1=COC(C2C1(C(C3C2(O3)C)OC(=O)C(=CCCC(C=C)(C)O)C)O)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@]2(C)O[C@H]2[C@H]3OC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C25H36O12/c1-5-23(3,31)8-6-7-12(2)20(30)35-19-18-24(4,37-18)17-22(33-10-9-25(17,19)32)36-21-16(29)15(28)14(27)13(11-26)34-21/h5,7,9-10,13-19,21-22,26-29,31-32H,1,6,8,11H2,2-4H3
InChI_3D	1S/C25H36O12/c1-5-23(3,31)8-6-7-12(2)20(30)35-19-18-24(4,37-18)17-22(33-10-9-25(17,19)32)36-21-16(29)15(28)14(27)13(11-26)34-21/h5,7,9-10,13-19,21-22,26-29,31-32H,1,6,8,11H2,2-4H3/b12-7+/t13-,14-,15+,16-,17-,18+,19-,21+,22+,23-,24-,25+/m1/s1
AuxInfo	1/0/N:3,19,21,20,4,22,5,24,1,2,23,6,14,12,11,13,8,9,10,7,16,15,25,18,17,34,31,30,32,26,35,33,27,29,36,37,28/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;w5;s6;;;s9;;s11;s11;s12;s8;s13;s1s8s10;s8s9;s6;s18;;s5;s14;s22;s4s21s24;d7;s2s15;s9s18;s14s16;s11;s12;s13;s17;s23;s25;s7s10;s15s16;s1;s2;s3;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s30;s31;s32;s33;s34;s35;/rC:3.2949,4.3726,0;3.291,3.3726,0;4.7404,11.969,0;4.841,10.9741,0;5.7835,7.9555,0;5.3732,7.0435,0;4.3782,6.9429,0;1.5629,4.3794,0;1.2327,5.9634,0;2.2268,5.8549,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.5589,3.3794,0;.8675,1.5027,0;2.4308,4.876,0;.8224,5.0514,0;5.9578,6.2322,0;.0766,4.3852,0;3.4451,11.2008,0;5.1989,8.7668,0;-1.4725,3.1448,0;4.6143,9.5781,0;4.0297,10.3895,0;3.7936,7.7543,0;2.423,2.876,0;.2378,5.8627,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.5189,5.2863,0;-1.8182,4.0831,0;3.2184,9.8049,0;3.9679,6.031,0;1.2132,2.441,0;3.7289,4.6209,0;3.723,3.1209,0;5.1461,12.2613,0;4.2844,12.1741,0;5.297,10.7689,0;6.2809,8.0058,0;1.9949,4.1277,0;1.2346,6.4634,0;2.2288,6.3549,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.0669,3.4681,0;1.3597,1.4149,0;5.5521,5.9399,0;6.3634,6.5245,0;6.2501,5.8266,0;-.2565,4.7581,0;.4097,4.0123,0;-.2963,4.0521,0;3.0394,10.9085,0;3.8508,11.4931,0;3.1528,11.6064,0;4.7932,8.4745,0;5.6045,9.0591,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.02,9.8704,0;4.2086,9.2858,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;1.1132,4.994,0;-2.311,4.168,0;2.7624,10.01,0;
Duplicates	ChEBI182912
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182912.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182912.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182912.sdf