CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186398_s0 (100936)

Formula C₃₂H₄₀O₁₈

MW 712.66

InChIKey JUYBMOHJXUXKDN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 18

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -2.58

logP -3.7846

PSA 283.98

MR 160.245

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -686.17363

PM7_Total_Energy_ev -9784.18071

PM7_Electronic_Energy_ev -101196.01666

PM7_Dipole_Debye 6.51463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 632

PM7_COSMO_Volue_cubic_ang 785.28

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 8.778

PM7_Global_Hardness_ev 4.389

PM7_Global_Softness_ev 0.227842333105491

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -1.09725

PM7_Electrophilicity_ev 2.5433612440191387

OPENEYE_Name (2~{S})-2-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{S},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-7-[(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one

SMILES c1cc(cc2c1C(=O)CC(O2)c3ccc(cc3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O)OC6C(C(C(C(O6)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O[C@@H]2O[C@@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@]([C@@H]1O)(O)CO

InChI 1/C32H40O18/c33-9-20-22(37)24(39)26(41)29(48-20)46-15-5-6-16-17(36)8-18(47-19(16)7-15)13-1-3-14(4-2-13)45-30-27(25(40)23(38)21(10-34)49-30)50-31-28(42)32(43,11-35)12-44-31/h1-7,18,20-31,33-35,37-43H,8-12H2

InChI_3D 1S/C32H40O18/c33-9-20-22(37)24(39)26(41)29(48-20)46-15-5-6-16-17(36)8-18(47-19(16)7-15)13-1-3-14(4-2-13)45-30-27(25(40)23(38)21(10-34)49-30)50-31-28(42)32(43,11-35)12-44-31/h1-7,18,20-31,33-35,37-43H,8-12H2/t18-,20-,21+,22+,23+,24-,25-,26-,27+,28+,29+,30+,31-,32-/m0/s1

AuxInfo 1/0/N:2,3,5,6,4,1,7,14,30,31,32,15,9,11,12,8,13,16,10,24,25,19,20,17,18,21,22,23,26,27,28,29,45,46,47,33,40,41,38,39,42,43,44,35,48,49,34,36,37,50/E:(1,2)(3,4)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;s13;;s9s14;;;s17;s18;s17;s18;;s19;s20;s21;s22;s23;s15s23;s24;s25;s29;d13;s10s16;s15s28;s24s26;s25s27;s17;s18;s19;s20;s21;s23;s29;s30;s31;s32;s11s27;s12s26;s22s28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s30;s31;s31;s32;s32;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;/rC:.868,-.4978,0;4.8077,2.1103,0;3.179,2.7081,0;;5.1541,3.054,0;3.5253,3.6518,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;4.2743,10.3842,0;3.4774,1.0034,0;-3.3584,.3957,0;7.8379,5.6456,0;-3.7096,1.332,0;7.8421,4.6456,0;-2.3728,.226,0;6.9727,6.147,0;5.5521,9.3853,0;-3.0688,2.1065,0;6.9722,4.1419,0;-1.732,1.0005,0;6.1028,5.6433,0;4.7222,8.8275,0;5.2752,10.3477,0;-2.4882,3.7574,0;8.1014,2.8049,0;5.1544,12.0935,0;2.5999,-1.5032,0;2.6052,1.5109,0;3.9312,9.44,0;-2.0768,1.9447,0;6.0981,4.6382,0;-3.3479,-1.3543,0;8.436,7.2902,0;-5.2173,.4436,0;9.5645,4.9549,0;-1.5038,-.2688,0;7.1747,10.0408,0;6.26,10.5214,0;-2.1564,4.7007,0;8.7466,2.041,0;5.0854,13.0912,0;5.1175,5.4723,0;-.8675,1.5031,0;5.8474,7.4873,0;.8677,-.9978,0;5.1275,1.726,0;2.6865,2.6219,0;-.4327,-.2506,0;5.6469,3.138,0;3.2038,4.0347,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.7892,10.5052,0;4.3443,10.8793,0;3.9696,.9156,0;-3.8501,.305,0;8.3305,5.5599,0;-4.034,1.7125,0;8.0141,4.1761,0;-2.5415,-.2447,0;7.2944,6.5298,0;5.7865,8.9436,0;-3.504,2.3526,0;6.6528,3.7572,0;-1.4088,.6191,0;5.9321,6.1133,0;4.3757,8.4671,0;-2.9599,3.9233,0;-2.0165,3.5915,0;8.4834,3.1275,0;7.7194,2.4823,0;4.6556,12.059,0;5.6532,12.1281,0;-3.7794,-1.6068,0;8.9284,7.3772,0;-5.6525,.6898,0;9.8871,4.5729,0;-1.5008,-.7688,0;7.5687,9.733,0;6.431,10.9913,0;-2.4819,5.0802,0;9.2388,2.1294,0;4.6362,13.3107,0;

Duplicates ChEBI186398_s0;ChEBI191972_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186398_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186398_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186398_s0.sdf

Formula	C₃₂H₄₀O₁₈
MW	712.66
InChIKey	JUYBMOHJXUXKDN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	18
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-2.58
logP	-3.7846
PSA	283.98
MR	160.245
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-686.17363
PM7_Total_Energy_ev	-9784.18071
PM7_Electronic_Energy_ev	-101196.01666
PM7_Dipole_Debye	6.51463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	632
PM7_COSMO_Volue_cubic_ang	785.28
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	8.778
PM7_Global_Hardness_ev	4.389
PM7_Global_Softness_ev	0.227842333105491
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-1.09725
PM7_Electrophilicity_ev	2.5433612440191387
OPENEYE_Name	(2~{S})-2-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{S},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-7-[(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1cc(cc2c1C(=O)CC(O2)c3ccc(cc3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O)OC6C(C(C(C(O6)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O[C@@H]2O[C@@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@]([C@@H]1O)(O)CO
InChI	1/C32H40O18/c33-9-20-22(37)24(39)26(41)29(48-20)46-15-5-6-16-17(36)8-18(47-19(16)7-15)13-1-3-14(4-2-13)45-30-27(25(40)23(38)21(10-34)49-30)50-31-28(42)32(43,11-35)12-44-31/h1-7,18,20-31,33-35,37-43H,8-12H2
InChI_3D	1S/C32H40O18/c33-9-20-22(37)24(39)26(41)29(48-20)46-15-5-6-16-17(36)8-18(47-19(16)7-15)13-1-3-14(4-2-13)45-30-27(25(40)23(38)21(10-34)49-30)50-31-28(42)32(43,11-35)12-44-31/h1-7,18,20-31,33-35,37-43H,8-12H2/t18-,20-,21+,22+,23+,24-,25-,26-,27+,28+,29+,30+,31-,32-/m0/s1
AuxInfo	1/0/N:2,3,5,6,4,1,7,14,30,31,32,15,9,11,12,8,13,16,10,24,25,19,20,17,18,21,22,23,26,27,28,29,45,46,47,33,40,41,38,39,42,43,44,35,48,49,34,36,37,50/E:(1,2)(3,4)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;s13;;s9s14;;;s17;s18;s17;s18;;s19;s20;s21;s22;s23;s15s23;s24;s25;s29;d13;s10s16;s15s28;s24s26;s25s27;s17;s18;s19;s20;s21;s23;s29;s30;s31;s32;s11s27;s12s26;s22s28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s30;s31;s31;s32;s32;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;/rC:.868,-.4978,0;4.8077,2.1103,0;3.179,2.7081,0;;5.1541,3.054,0;3.5253,3.6518,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;4.2743,10.3842,0;3.4774,1.0034,0;-3.3584,.3957,0;7.8379,5.6456,0;-3.7096,1.332,0;7.8421,4.6456,0;-2.3728,.226,0;6.9727,6.147,0;5.5521,9.3853,0;-3.0688,2.1065,0;6.9722,4.1419,0;-1.732,1.0005,0;6.1028,5.6433,0;4.7222,8.8275,0;5.2752,10.3477,0;-2.4882,3.7574,0;8.1014,2.8049,0;5.1544,12.0935,0;2.5999,-1.5032,0;2.6052,1.5109,0;3.9312,9.44,0;-2.0768,1.9447,0;6.0981,4.6382,0;-3.3479,-1.3543,0;8.436,7.2902,0;-5.2173,.4436,0;9.5645,4.9549,0;-1.5038,-.2688,0;7.1747,10.0408,0;6.26,10.5214,0;-2.1564,4.7007,0;8.7466,2.041,0;5.0854,13.0912,0;5.1175,5.4723,0;-.8675,1.5031,0;5.8474,7.4873,0;.8677,-.9978,0;5.1275,1.726,0;2.6865,2.6219,0;-.4327,-.2506,0;5.6469,3.138,0;3.2038,4.0347,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.7892,10.5052,0;4.3443,10.8793,0;3.9696,.9156,0;-3.8501,.305,0;8.3305,5.5599,0;-4.034,1.7125,0;8.0141,4.1761,0;-2.5415,-.2447,0;7.2944,6.5298,0;5.7865,8.9436,0;-3.504,2.3526,0;6.6528,3.7572,0;-1.4088,.6191,0;5.9321,6.1133,0;4.3757,8.4671,0;-2.9599,3.9233,0;-2.0165,3.5915,0;8.4834,3.1275,0;7.7194,2.4823,0;4.6556,12.059,0;5.6532,12.1281,0;-3.7794,-1.6068,0;8.9284,7.3772,0;-5.6525,.6898,0;9.8871,4.5729,0;-1.5008,-.7688,0;7.5687,9.733,0;6.431,10.9913,0;-2.4819,5.0802,0;9.2388,2.1294,0;4.6362,13.3107,0;
Duplicates	ChEBI186398_s0;ChEBI191972_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186398_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186398_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186398_s0.sdf