CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180933_s0 (96706)

Formula C₁₉H₃₀O₈

MW 386.44

InChIKey OSUSRWMGHUUXBY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP -0.587

PSA 136.68

MR 95.408

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.53225

PM7_Total_Energy_ev -5100.2361

PM7_Electronic_Energy_ev -42452.27582

PM7_Dipole_Debye 4.47534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.259

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 389.95

PM7_COSMO_Volue_cubic_ang 472.81

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 9.259

PM7_Energy_Gap_ev 8.786

PM7_Global_Hardness_ev 4.393

PM7_Global_Softness_ev 0.22763487366264512

PM7_Chemical_Potential_ev -4.866

PM7_Electronigativity_ev 4.866

PM7_Back_Donation_Energy_ev -1.09825

PM7_Electrophilicity_ev 2.694964261324835

OPENEYE_Name 4-[(2~{S},4~{R})-2-hydroxy-2,6,6-trimethyl-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexylidene]but-3-en-2-one

SMILES C(=C1C(CC(CC1(C)O)OC2C(C(C(C(O2)CO)O)O)O)(C)C)=CC(=O)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2CC(C)(C)C(=C=CC(=O)C)[C@@](C2)(C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(8-19(13,4)25)26-17-16(24)15(23)14(22)12(9-20)27-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3

InChI_3D 1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(8-19(13,4)25)26-17-16(24)15(23)14(22)12(9-20)27-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6-,11+,12+,14+,15-,16+,17+,19-/m0/s1

AuxInfo 1/0/N:15,16,17,18,3,1,5,6,19,4,7,11,2,9,8,10,12,13,14,26,20,23,22,24,25,27,21/E:(2,3)/rA:57cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;d1;s3;;;s5s6;;s8;s8;s9;s10;s2s5;s2s6;s4;s13;s13;s14;s11;d4;s11s12;s8;s9;s10;s14;s19;s7s12;s3;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;s24;s25;s26;/rC:.2901,6.9193,0;.8806,5.2719,0;-.0473,7.8606,0;.5993,8.6235,0;2.2077,4.1404,0;.5744,3.555,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.8685,5.0867,0;.2353,4.5013,0;.2618,9.5649,0;3.594,5.3787,0;1.8774,6.0866,0;-.8883,5.8429,0;-1.2132,2.441,0;1.5832,8.445,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.6322,4.0038,0;-1.5589,3.3794,0;1.2132,2.441,0;-.5393,7.9499,0;2.5265,3.7552,0;2.6422,4.3879,0;.0817,3.4701,0;.573,3.055,0;1.9905,3.1268,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;.7325,9.7336,0;-.2088,9.3962,0;.0931,10.0355,0;3.6774,4.8857,0;3.5105,5.8717,0;4.087,5.4621,0;1.3774,6.091,0;2.3773,6.0822,0;1.8818,6.5866,0;-.505,6.1639,0;-1.2716,5.5219,0;-1.2093,6.2263,0;-1.6824,2.2682,0;-.744,2.6139,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.0645,4.2551,0;-2.0517,3.4643,0;

Duplicates ChEBI180933_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180933_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180933_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180933_s0.sdf

Formula	C₁₉H₃₀O₈
MW	386.44
InChIKey	OSUSRWMGHUUXBY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	-0.587
PSA	136.68
MR	95.408
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.53225
PM7_Total_Energy_ev	-5100.2361
PM7_Electronic_Energy_ev	-42452.27582
PM7_Dipole_Debye	4.47534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.259
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	389.95
PM7_COSMO_Volue_cubic_ang	472.81
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	9.259
PM7_Energy_Gap_ev	8.786
PM7_Global_Hardness_ev	4.393
PM7_Global_Softness_ev	0.22763487366264512
PM7_Chemical_Potential_ev	-4.866
PM7_Electronigativity_ev	4.866
PM7_Back_Donation_Energy_ev	-1.09825
PM7_Electrophilicity_ev	2.694964261324835
OPENEYE_Name	4-[(2~{S},4~{R})-2-hydroxy-2,6,6-trimethyl-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexylidene]but-3-en-2-one
SMILES	C(=C1C(CC(CC1(C)O)OC2C(C(C(C(O2)CO)O)O)O)(C)C)=CC(=O)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2CC(C)(C)C(=C=CC(=O)C)[C@@](C2)(C)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(8-19(13,4)25)26-17-16(24)15(23)14(22)12(9-20)27-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3
InChI_3D	1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(8-19(13,4)25)26-17-16(24)15(23)14(22)12(9-20)27-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6-,11+,12+,14+,15-,16+,17+,19-/m0/s1
AuxInfo	1/0/N:15,16,17,18,3,1,5,6,19,4,7,11,2,9,8,10,12,13,14,26,20,23,22,24,25,27,21/E:(2,3)/rA:57cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;d1;s3;;;s5s6;;s8;s8;s9;s10;s2s5;s2s6;s4;s13;s13;s14;s11;d4;s11s12;s8;s9;s10;s14;s19;s7s12;s3;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;s24;s25;s26;/rC:.2901,6.9193,0;.8806,5.2719,0;-.0473,7.8606,0;.5993,8.6235,0;2.2077,4.1404,0;.5744,3.555,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.8685,5.0867,0;.2353,4.5013,0;.2618,9.5649,0;3.594,5.3787,0;1.8774,6.0866,0;-.8883,5.8429,0;-1.2132,2.441,0;1.5832,8.445,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.6322,4.0038,0;-1.5589,3.3794,0;1.2132,2.441,0;-.5393,7.9499,0;2.5265,3.7552,0;2.6422,4.3879,0;.0817,3.4701,0;.573,3.055,0;1.9905,3.1268,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;.7325,9.7336,0;-.2088,9.3962,0;.0931,10.0355,0;3.6774,4.8857,0;3.5105,5.8717,0;4.087,5.4621,0;1.3774,6.091,0;2.3773,6.0822,0;1.8818,6.5866,0;-.505,6.1639,0;-1.2716,5.5219,0;-1.2093,6.2263,0;-1.6824,2.2682,0;-.744,2.6139,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.0645,4.2551,0;-2.0517,3.4643,0;
Duplicates	ChEBI180933_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180933_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180933_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180933_s0.sdf