CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181968 (97293)

Formula C₂₄H₄₀O₁₂

MW 520.57

InChIKey IXQBRUSHWUDFSM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -1.77

logP -2.0328

PSA 195.6

MR 123.117

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -526.46593

PM7_Total_Energy_ev -7031.51119

PM7_Electronic_Energy_ev -72853.92951

PM7_Dipole_Debye 5.41833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.895

PM7_LUMO_Energy_ev 0.697

PM7_COSMO_Area_square_ang 438.63

PM7_COSMO_Volue_cubic_ang 625.46

PM7_Electron_Affinity_ev -0.697

PM7_Ionization_Energy_ev 9.895

PM7_Energy_Gap_ev 10.592

PM7_Global_Hardness_ev 5.296

PM7_Global_Softness_ev 0.18882175226586104

PM7_Chemical_Potential_ev -4.599

PM7_Electronigativity_ev 4.599

PM7_Back_Donation_Energy_ev -1.324

PM7_Electrophilicity_ev 1.996865653323263

OPENEYE_Name (4~{S},5~{R})-4-hydroxy-3,3,5-trimethyl-4-[(~{E},3~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxybut-1-enyl]cyclohexanone

SMILES C1(=O)CC(C(C(C1)(C)C)(C=CC(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)O)C

Canonical_SMILES O=C1C[C@@H](C)[C@](C(C1)(C)C)(O)/C=C/[C@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C

InChI 1/C24H40O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-6,11-12,14-22,26-32H,7-10H2,1-4H3

InChI_3D 1S/C24H40O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-6,11-12,14-22,26-32H,7-10H2,1-4H3/b6-5+/t11-,12-,14-,15-,16+,17-,18+,19-,20-,21+,22-,24-/m1/s1

AuxInfo 1/0/N:19,22,20,21,3,2,4,5,6,23,7,24,1,8,14,9,11,10,12,13,15,16,18,17,25,28,29,31,30,32,33,34,26,35,36,27/E:(3,4)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s1;s1;;s4;s6;s8;;s10;s9;s10;s11;s12;s13;s2s7;s5s17;s7;s18;s18;;s14;s3s22;d1;s6s15;s14s16;s8;s9;s10;s11;s12;s13;s17;s15s23;s16s24;s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s28;s29;s30;s31;s32;s33;s34;/rC:5.4808,10.0694,0;2.1189,8.9815,0;2.2829,7.995,0;4.9731,9.2078,0;4.9935,10.9427,0;-.8675,1.5027,0;3.9679,9.2197,0;-.8675,.4975,0;;3.6397,4.3074,0;2.7722,3.81,0;.8675,.4975,0;3.6485,5.3074,0;1.9046,4.3177,0;.8675,1.5027,0;2.781,5.8151,0;3.4705,10.0931,0;3.9884,10.9546,0;4.1319,8.2332,0;2.3536,11.5789,0;4.316,12.6736,0;.7382,6.7246,0;1.5589,3.3794,0;1.5105,7.3598,0;6.4807,10.0576,0;0,2.0104,0;1.9046,5.3229,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.3652,4.5994,0;3.8917,2.465,0;2.5912,.7997,0;3.997,6.2447,0;2.7134,10.7464,0;1.2132,2.441,0;2.1458,6.5875,0;1.6508,9.1571,0;2.751,7.8194,0;5.4412,9.0322,0;4.8809,8.7164,0;4.913,11.4362,0;5.4657,11.1072,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.4967,9.0524,0;-1.36,.5838,0;-.321,-.3833,0;3.8084,3.8367,0;2.4489,3.4286,0;1.0376,.0273,0;4.1402,5.2167,0;1.4124,4.4055,0;1.3597,1.4149,0;3.1054,6.1956,0;4.6251,8.3152,0;3.6386,8.1512,0;4.2139,7.74,0;2.1752,11.1118,0;2.5319,12.046,0;1.8865,11.7573,0;3.8248,12.7672,0;4.8071,12.58,0;4.4096,13.1648,0;1.0558,6.3384,0;.4206,7.1107,0;.3521,6.407,0;2.0281,3.2065,0;1.0898,3.5522,0;1.1929,7.746,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.684,4.2142,0;3.7189,1.9958,0;2.9122,.4164,0;4.49,6.3282,0;2.2412,10.5819,0;

Duplicates ChEBI181968

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181968.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181968.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181968.sdf

Formula	C₂₄H₄₀O₁₂
MW	520.57
InChIKey	IXQBRUSHWUDFSM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-1.77
logP	-2.0328
PSA	195.6
MR	123.117
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-526.46593
PM7_Total_Energy_ev	-7031.51119
PM7_Electronic_Energy_ev	-72853.92951
PM7_Dipole_Debye	5.41833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.895
PM7_LUMO_Energy_ev	0.697
PM7_COSMO_Area_square_ang	438.63
PM7_COSMO_Volue_cubic_ang	625.46
PM7_Electron_Affinity_ev	-0.697
PM7_Ionization_Energy_ev	9.895
PM7_Energy_Gap_ev	10.592
PM7_Global_Hardness_ev	5.296
PM7_Global_Softness_ev	0.18882175226586104
PM7_Chemical_Potential_ev	-4.599
PM7_Electronigativity_ev	4.599
PM7_Back_Donation_Energy_ev	-1.324
PM7_Electrophilicity_ev	1.996865653323263
OPENEYE_Name	(4~{S},5~{R})-4-hydroxy-3,3,5-trimethyl-4-[(~{E},3~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxybut-1-enyl]cyclohexanone
SMILES	C1(=O)CC(C(C(C1)(C)C)(C=CC(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)O)C
Canonical_SMILES	O=C1C[C@@H](C)[C@](C(C1)(C)C)(O)/C=C/[C@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C
InChI	1/C24H40O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-6,11-12,14-22,26-32H,7-10H2,1-4H3
InChI_3D	1S/C24H40O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-6,11-12,14-22,26-32H,7-10H2,1-4H3/b6-5+/t11-,12-,14-,15-,16+,17-,18+,19-,20-,21+,22-,24-/m1/s1
AuxInfo	1/0/N:19,22,20,21,3,2,4,5,6,23,7,24,1,8,14,9,11,10,12,13,15,16,18,17,25,28,29,31,30,32,33,34,26,35,36,27/E:(3,4)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s1;s1;;s4;s6;s8;;s10;s9;s10;s11;s12;s13;s2s7;s5s17;s7;s18;s18;;s14;s3s22;d1;s6s15;s14s16;s8;s9;s10;s11;s12;s13;s17;s15s23;s16s24;s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s28;s29;s30;s31;s32;s33;s34;/rC:5.4808,10.0694,0;2.1189,8.9815,0;2.2829,7.995,0;4.9731,9.2078,0;4.9935,10.9427,0;-.8675,1.5027,0;3.9679,9.2197,0;-.8675,.4975,0;;3.6397,4.3074,0;2.7722,3.81,0;.8675,.4975,0;3.6485,5.3074,0;1.9046,4.3177,0;.8675,1.5027,0;2.781,5.8151,0;3.4705,10.0931,0;3.9884,10.9546,0;4.1319,8.2332,0;2.3536,11.5789,0;4.316,12.6736,0;.7382,6.7246,0;1.5589,3.3794,0;1.5105,7.3598,0;6.4807,10.0576,0;0,2.0104,0;1.9046,5.3229,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.3652,4.5994,0;3.8917,2.465,0;2.5912,.7997,0;3.997,6.2447,0;2.7134,10.7464,0;1.2132,2.441,0;2.1458,6.5875,0;1.6508,9.1571,0;2.751,7.8194,0;5.4412,9.0322,0;4.8809,8.7164,0;4.913,11.4362,0;5.4657,11.1072,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.4967,9.0524,0;-1.36,.5838,0;-.321,-.3833,0;3.8084,3.8367,0;2.4489,3.4286,0;1.0376,.0273,0;4.1402,5.2167,0;1.4124,4.4055,0;1.3597,1.4149,0;3.1054,6.1956,0;4.6251,8.3152,0;3.6386,8.1512,0;4.2139,7.74,0;2.1752,11.1118,0;2.5319,12.046,0;1.8865,11.7573,0;3.8248,12.7672,0;4.8071,12.58,0;4.4096,13.1648,0;1.0558,6.3384,0;.4206,7.1107,0;.3521,6.407,0;2.0281,3.2065,0;1.0898,3.5522,0;1.1929,7.746,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.684,4.2142,0;3.7189,1.9958,0;2.9122,.4164,0;4.49,6.3282,0;2.2412,10.5819,0;
Duplicates	ChEBI181968
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181968.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181968.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181968.sdf