CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187119_s0 (101565)

Formula C₃₂H₄₀O₁₅

MW 664.66

InChIKey POYMCXRWXZAMNO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 15

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.33

logP 0.0491

PSA 245.29

MR 160.657

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -583.35095

PM7_Total_Energy_ev -8898.83421

PM7_Electronic_Energy_ev -102284.46281

PM7_Dipole_Debye 8.59711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 527.41

PM7_COSMO_Volue_cubic_ang 779.81

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 2.780887916152898

OPENEYE_Name (2~{S})-6,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(c(c(c(c3OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O)O)O)CC=C(C)C)O2)O

Canonical_SMILES CC(=CCc1c(O)c(O)c(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O)C

InChI 1/C32H40O15/c1-12(2)4-9-16-22(36)26(40)30(20-17(34)10-18(45-29(16)20)14-5-7-15(33)8-6-14)47-32-28(42)25(39)23(37)19(46-32)11-43-31-27(41)24(38)21(35)13(3)44-31/h4-8,13,18-19,21,23-25,27-28,31-33,35-42H,9-11H2,1-3H3

InChI_3D 1S/C32H40O15/c1-12(2)4-9-16-22(36)26(40)30(20-17(34)10-18(45-29(16)20)14-5-7-15(33)8-6-14)47-32-28(42)25(39)23(37)19(46-32)11-43-31-27(41)24(38)21(35)13(3)44-31/h4-8,13,18-19,21,23-25,27-28,31-33,35-42H,9-11H2,1-3H3/t13-,18-,19+,21-,23+,24-,25-,27-,28-,31-,32-/m0/s1

AuxInfo 1/0/N:28,29,30,14,1,2,3,4,31,16,32,15,24,6,9,7,13,17,25,5,20,11,21,18,19,12,23,22,8,10,27,26,37,33,42,38,43,40,41,39,45,44,47,35,34,36,46/E:(1,2)(5,6)(7,8)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;s5;;d14;s13;s6s16;;;s18;s19;s19;s18;s20;s21;s22;s23;s15;s15;s24;s7s14;s25;d13;s8s17;s24s27;s25s26;s9;s11;s12;s18;s19;s20;s21;s22;s23;s10s26;s27s32;s1;s2;s3;s4;s14;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;5.6101,-4.9901,0;-1.333,-3.1067,0;5.2667,-5.9293,0;-.6958,-3.8775,0;-.9895,-2.1675,0;4.973,-4.2193,0;4.276,-6.0994,0;.2949,-3.7073,0;.0012,-1.9973,0;3.9823,-4.3895,0;-.8648,3.5132,0;.0007,5.0135,0;2.76,-6.9736,0;.8676,2.5138,0;2.0157,-4.0256,0;2.5998,-1.5032,0;2.6052,1.5109,0;3.6288,-5.3304,0;.6484,-2.7664,0;4.8591,4.7683,0;-.8675,1.5031,0;-.8653,-.5013,0;6.7423,-3.6556,0;-2.8455,-2.2264,0;6.9893,-6.2375,0;-2.2169,-4.7428,0;-1.9739,-1.9914,0;4.3834,-2.5716,0;.8675,-1.4978,0;2.999,-4.2075,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;6.0423,-5.2416,0;-1.6565,-3.488,0;5.2649,-6.4293,0;-.5274,-4.3482,0;-.9878,-1.6675,0;5.4076,-3.9721,0;4.4458,-6.5697,0;.2916,-4.2073,0;-.1686,-1.5271,0;3.9855,-3.8895,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;.5007,5.0137,0;.0006,5.5135,0;-.4993,5.0133,0;2.5102,-6.5405,0;3.0097,-7.4068,0;2.3268,-7.2234,0;.3676,2.5136,0;1.3676,2.514,0;2.1066,-3.534,0;1.9247,-4.5173,0;4.5388,5.1521,0;-1.2998,1.2518,0;-1.2987,-.2519,0;7.2342,-3.7451,0;-3.2794,-2.4749,0;7.1591,-6.7078,0;-2.2201,-5.2427,0;-2.1437,-1.5211,0;4.7068,-2.1904,0;

Duplicates ChEBI187119_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187119_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187119_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187119_s0.sdf

Formula	C₃₂H₄₀O₁₅
MW	664.66
InChIKey	POYMCXRWXZAMNO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	15
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.33
logP	0.0491
PSA	245.29
MR	160.657
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-583.35095
PM7_Total_Energy_ev	-8898.83421
PM7_Electronic_Energy_ev	-102284.46281
PM7_Dipole_Debye	8.59711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	527.41
PM7_COSMO_Volue_cubic_ang	779.81
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	2.780887916152898
OPENEYE_Name	(2~{S})-6,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(c(c(c(c3OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O)O)O)CC=C(C)C)O2)O
Canonical_SMILES	CC(=CCc1c(O)c(O)c(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O)C
InChI	1/C32H40O15/c1-12(2)4-9-16-22(36)26(40)30(20-17(34)10-18(45-29(16)20)14-5-7-15(33)8-6-14)47-32-28(42)25(39)23(37)19(46-32)11-43-31-27(41)24(38)21(35)13(3)44-31/h4-8,13,18-19,21,23-25,27-28,31-33,35-42H,9-11H2,1-3H3
InChI_3D	1S/C32H40O15/c1-12(2)4-9-16-22(36)26(40)30(20-17(34)10-18(45-29(16)20)14-5-7-15(33)8-6-14)47-32-28(42)25(39)23(37)19(46-32)11-43-31-27(41)24(38)21(35)13(3)44-31/h4-8,13,18-19,21,23-25,27-28,31-33,35-42H,9-11H2,1-3H3/t13-,18-,19+,21-,23+,24-,25-,27-,28-,31-,32-/m0/s1
AuxInfo	1/0/N:28,29,30,14,1,2,3,4,31,16,32,15,24,6,9,7,13,17,25,5,20,11,21,18,19,12,23,22,8,10,27,26,37,33,42,38,43,40,41,39,45,44,47,35,34,36,46/E:(1,2)(5,6)(7,8)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;s5;;d14;s13;s6s16;;;s18;s19;s19;s18;s20;s21;s22;s23;s15;s15;s24;s7s14;s25;d13;s8s17;s24s27;s25s26;s9;s11;s12;s18;s19;s20;s21;s22;s23;s10s26;s27s32;s1;s2;s3;s4;s14;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;5.6101,-4.9901,0;-1.333,-3.1067,0;5.2667,-5.9293,0;-.6958,-3.8775,0;-.9895,-2.1675,0;4.973,-4.2193,0;4.276,-6.0994,0;.2949,-3.7073,0;.0012,-1.9973,0;3.9823,-4.3895,0;-.8648,3.5132,0;.0007,5.0135,0;2.76,-6.9736,0;.8676,2.5138,0;2.0157,-4.0256,0;2.5998,-1.5032,0;2.6052,1.5109,0;3.6288,-5.3304,0;.6484,-2.7664,0;4.8591,4.7683,0;-.8675,1.5031,0;-.8653,-.5013,0;6.7423,-3.6556,0;-2.8455,-2.2264,0;6.9893,-6.2375,0;-2.2169,-4.7428,0;-1.9739,-1.9914,0;4.3834,-2.5716,0;.8675,-1.4978,0;2.999,-4.2075,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;6.0423,-5.2416,0;-1.6565,-3.488,0;5.2649,-6.4293,0;-.5274,-4.3482,0;-.9878,-1.6675,0;5.4076,-3.9721,0;4.4458,-6.5697,0;.2916,-4.2073,0;-.1686,-1.5271,0;3.9855,-3.8895,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;.5007,5.0137,0;.0006,5.5135,0;-.4993,5.0133,0;2.5102,-6.5405,0;3.0097,-7.4068,0;2.3268,-7.2234,0;.3676,2.5136,0;1.3676,2.514,0;2.1066,-3.534,0;1.9247,-4.5173,0;4.5388,5.1521,0;-1.2998,1.2518,0;-1.2987,-.2519,0;7.2342,-3.7451,0;-3.2794,-2.4749,0;7.1591,-6.7078,0;-2.2201,-5.2427,0;-2.1437,-1.5211,0;4.7068,-2.1904,0;
Duplicates	ChEBI187119_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187119_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187119_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187119_s0.sdf