CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187389_s0 (101816)

Formula C₃₀H₄₀O₁₆

MW 656.64

InChIKey KIOGDCNEFKPDDB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 16

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -2.37

logP -2.5895

PSA 257.68

MR 152.118

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -625.40429

PM7_Total_Energy_ev -8948.21607

PM7_Electronic_Energy_ev -95814.41351

PM7_Dipole_Debye 6.37941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 569

PM7_COSMO_Volue_cubic_ang 734.93

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 2.7224119274241523

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-2-[(2~{R},4~{S})-4-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)-8-methyl-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1C2CC(c3c(c(c(c(c3OC4C(C(C(C(O4)CO)O)O)O)CO)OC5C(C(C(C(O5)CO)O)O)O)C)O2)O)OC

Canonical_SMILES COc1ccc(cc1)[C@H]1C[C@H](O)c2c(O1)c(C)c(c(c2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)CO)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C30H40O16/c1-11-26(45-29-24(39)22(37)20(35)17(9-32)43-29)14(8-31)28(46-30-25(40)23(38)21(36)18(10-33)44-30)19-15(34)7-16(42-27(11)19)12-3-5-13(41-2)6-4-12/h3-6,15-18,20-25,29-40H,7-10H2,1-2H3

InChI_3D 1S/C30H40O16/c1-11-26(45-29-24(39)22(37)20(35)17(9-32)43-29)14(8-31)28(46-30-25(40)23(38)21(36)18(10-33)44-30)19-15(34)7-16(42-27(11)19)12-3-5-13(41-2)6-4-12/h3-6,15-18,20-25,29-40H,7-10H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-,24-,25-,29-,30-/m0/s1

AuxInfo 1/0/N:26,27,1,2,3,4,13,28,30,29,7,5,10,8,15,14,23,22,6,19,18,17,16,21,20,12,9,11,25,24,41,43,42,34,38,37,36,35,40,39,46,31,33,32,45,44/E:(3,4)(5,6)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s3d4;s6d8;d7s8;;s5s13;s6s13;;;s16;s17;s16;s17;s18;s19;s20;s21;s7;;s8;s22;s23;s9s14;s22s24;s23s25;s15;s16;s17;s18;s19;s20;s21;s28;s29;s30;s11s24;s12s25;s10s27;s1;s2;s3;s4;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.3334,-3.8567,0;-1.8208,4.5852,0;-.6962,-4.6275,0;-2.8063,4.4153,0;-.9899,-2.9175,0;-1.1765,3.8204,0;.2945,-4.4573,0;-3.151,3.4711,0;.0008,-2.7473,0;-1.5212,2.8762,0;.8676,2.5138,0;5.8444,4.9393,0;-.8653,-.5013,0;2.0153,-4.7756,0;-4.2824,2.136,0;2.6052,1.5109,0;.648,-3.5164,0;-2.5102,2.6967,0;3.7232,-1.8474,0;-2.8459,-2.9764,0;-.3053,5.4603,0;-2.2173,-5.4928,0;-2.8013,6.1653,0;-1.9743,-2.7414,0;-.5344,4.5871,0;-1.3666,.3641,0;2.9986,-4.9575,0;-4.9289,1.3731,0;.8671,-2.2478,0;-1.5182,1.8762,0;4.8591,4.7683,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.2803,-.8855,0;-1.6568,-4.238,0;-1.9909,5.0554,0;-.5278,-5.0982,0;-3.2985,4.5031,0;-.9881,-2.4175,0;-.7435,3.5704,0;.2913,-4.9573,0;-3.5832,3.7223,0;-.169,-2.2771,0;-1.0287,2.7898,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;5.9299,4.4466,0;5.7589,5.4319,0;6.337,5.0248,0;-1.298,-.7519,0;-.6147,-.9339,0;1.9243,-5.2673,0;2.1062,-4.284,0;-4.6638,2.4593,0;-3.9009,1.8127,0;3.5507,-2.3167,0;-3.2797,-3.2249,0;-.3053,5.9603,0;-2.2205,-5.9927,0;-3.2335,6.4166,0;-2.1441,-2.2711,0;-.042,4.5008,0;-1.8666,.3633,0;3.1657,-5.4288,0;-5.4208,1.4623,0;

Duplicates ChEBI187389_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187389_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187389_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187389_s0.sdf

Formula	C₃₀H₄₀O₁₆
MW	656.64
InChIKey	KIOGDCNEFKPDDB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	16
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-2.37
logP	-2.5895
PSA	257.68
MR	152.118
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-625.40429
PM7_Total_Energy_ev	-8948.21607
PM7_Electronic_Energy_ev	-95814.41351
PM7_Dipole_Debye	6.37941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	569
PM7_COSMO_Volue_cubic_ang	734.93
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	2.7224119274241523
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-2-[(2~{R},4~{S})-4-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)-8-methyl-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1C2CC(c3c(c(c(c(c3OC4C(C(C(C(O4)CO)O)O)O)CO)OC5C(C(C(C(O5)CO)O)O)O)C)O2)O)OC
Canonical_SMILES	COc1ccc(cc1)[C@H]1C[C@H](O)c2c(O1)c(C)c(c(c2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)CO)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C30H40O16/c1-11-26(45-29-24(39)22(37)20(35)17(9-32)43-29)14(8-31)28(46-30-25(40)23(38)21(36)18(10-33)44-30)19-15(34)7-16(42-27(11)19)12-3-5-13(41-2)6-4-12/h3-6,15-18,20-25,29-40H,7-10H2,1-2H3
InChI_3D	1S/C30H40O16/c1-11-26(45-29-24(39)22(37)20(35)17(9-32)43-29)14(8-31)28(46-30-25(40)23(38)21(36)18(10-33)44-30)19-15(34)7-16(42-27(11)19)12-3-5-13(41-2)6-4-12/h3-6,15-18,20-25,29-40H,7-10H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-,24-,25-,29-,30-/m0/s1
AuxInfo	1/0/N:26,27,1,2,3,4,13,28,30,29,7,5,10,8,15,14,23,22,6,19,18,17,16,21,20,12,9,11,25,24,41,43,42,34,38,37,36,35,40,39,46,31,33,32,45,44/E:(3,4)(5,6)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s3d4;s6d8;d7s8;;s5s13;s6s13;;;s16;s17;s16;s17;s18;s19;s20;s21;s7;;s8;s22;s23;s9s14;s22s24;s23s25;s15;s16;s17;s18;s19;s20;s21;s28;s29;s30;s11s24;s12s25;s10s27;s1;s2;s3;s4;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.3334,-3.8567,0;-1.8208,4.5852,0;-.6962,-4.6275,0;-2.8063,4.4153,0;-.9899,-2.9175,0;-1.1765,3.8204,0;.2945,-4.4573,0;-3.151,3.4711,0;.0008,-2.7473,0;-1.5212,2.8762,0;.8676,2.5138,0;5.8444,4.9393,0;-.8653,-.5013,0;2.0153,-4.7756,0;-4.2824,2.136,0;2.6052,1.5109,0;.648,-3.5164,0;-2.5102,2.6967,0;3.7232,-1.8474,0;-2.8459,-2.9764,0;-.3053,5.4603,0;-2.2173,-5.4928,0;-2.8013,6.1653,0;-1.9743,-2.7414,0;-.5344,4.5871,0;-1.3666,.3641,0;2.9986,-4.9575,0;-4.9289,1.3731,0;.8671,-2.2478,0;-1.5182,1.8762,0;4.8591,4.7683,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.2803,-.8855,0;-1.6568,-4.238,0;-1.9909,5.0554,0;-.5278,-5.0982,0;-3.2985,4.5031,0;-.9881,-2.4175,0;-.7435,3.5704,0;.2913,-4.9573,0;-3.5832,3.7223,0;-.169,-2.2771,0;-1.0287,2.7898,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;5.9299,4.4466,0;5.7589,5.4319,0;6.337,5.0248,0;-1.298,-.7519,0;-.6147,-.9339,0;1.9243,-5.2673,0;2.1062,-4.284,0;-4.6638,2.4593,0;-3.9009,1.8127,0;3.5507,-2.3167,0;-3.2797,-3.2249,0;-.3053,5.9603,0;-2.2205,-5.9927,0;-3.2335,6.4166,0;-2.1441,-2.2711,0;-.042,4.5008,0;-1.8666,.3633,0;3.1657,-5.4288,0;-5.4208,1.4623,0;
Duplicates	ChEBI187389_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187389_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187389_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187389_s0.sdf