CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186748_s0 (101244)

Formula C₃₀H₄₀O₁₅

MW 640.64

InChIKey WZHCAAJIMBUYAS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 15

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.25

logP -1.7734

PSA 237.45

MR 150.956

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -598.56279

PM7_Total_Energy_ev -8653.39459

PM7_Electronic_Energy_ev -94217.0949

PM7_Dipole_Debye 2.48854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 541.52

PM7_COSMO_Volue_cubic_ang 723.52

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 2.7704591812588735

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-2-[(2~{R},4~{S})-4-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-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)C)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)C)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C30H40O15/c1-11-26(44-29-24(38)22(36)20(34)17(9-31)42-29)12(2)28(45-30-25(39)23(37)21(35)18(10-32)43-30)19-15(33)8-16(41-27(11)19)13-4-6-14(40-3)7-5-13/h4-7,15-18,20-25,29-39H,8-10H2,1-3H3

InChI_3D 1S/C30H40O15/c1-11-26(44-29-24(38)22(36)20(34)17(9-31)42-29)12(2)28(45-30-25(39)23(37)21(35)18(10-32)43-30)19-15(33)8-16(41-27(11)19)13-4-6-14(40-3)7-5-13/h4-7,15-18,20-25,29-39H,8-10H2,1-3H3/t15-,16+,17-,18+,20+,21+,22-,23-,24-,25-,29-,30-/m0/s1

AuxInfo 1/0/N:26,27,28,1,2,3,4,13,30,29,7,8,5,10,15,14,23,22,6,19,18,17,16,21,20,12,9,11,25,24,42,41,34,38,37,36,35,40,39,45,31,33,32,44,43/E:(4,5)(6,7)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;s11s24;s12s25;s10s28;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;s28;s29;s29;s30;s30;s34;s35;s36;s37;s38;s39;s40;s41;s42;/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;-1.5143,-.8772,0;5.8444,4.9393,0;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;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;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;5.9299,4.4466,0;5.7589,5.4319,0;6.337,5.0248,0;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;3.1657,-5.4288,0;-5.4208,1.4623,0;

Duplicates ChEBI186748_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186748_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186748_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186748_s0.sdf

Formula	C₃₀H₄₀O₁₅
MW	640.64
InChIKey	WZHCAAJIMBUYAS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	15
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.25
logP	-1.7734
PSA	237.45
MR	150.956
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-598.56279
PM7_Total_Energy_ev	-8653.39459
PM7_Electronic_Energy_ev	-94217.0949
PM7_Dipole_Debye	2.48854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	541.52
PM7_COSMO_Volue_cubic_ang	723.52
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	2.7704591812588735
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-2-[(2~{R},4~{S})-4-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-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)C)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)C)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C30H40O15/c1-11-26(44-29-24(38)22(36)20(34)17(9-31)42-29)12(2)28(45-30-25(39)23(37)21(35)18(10-32)43-30)19-15(33)8-16(41-27(11)19)13-4-6-14(40-3)7-5-13/h4-7,15-18,20-25,29-39H,8-10H2,1-3H3
InChI_3D	1S/C30H40O15/c1-11-26(44-29-24(38)22(36)20(34)17(9-31)42-29)12(2)28(45-30-25(39)23(37)21(35)18(10-32)43-30)19-15(33)8-16(41-27(11)19)13-4-6-14(40-3)7-5-13/h4-7,15-18,20-25,29-39H,8-10H2,1-3H3/t15-,16+,17-,18+,20+,21+,22-,23-,24-,25-,29-,30-/m0/s1
AuxInfo	1/0/N:26,27,28,1,2,3,4,13,30,29,7,8,5,10,15,14,23,22,6,19,18,17,16,21,20,12,9,11,25,24,42,41,34,38,37,36,35,40,39,45,31,33,32,44,43/E:(4,5)(6,7)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;s11s24;s12s25;s10s28;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;s28;s29;s29;s30;s30;s34;s35;s36;s37;s38;s39;s40;s41;s42;/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;-1.5143,-.8772,0;5.8444,4.9393,0;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;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;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;5.9299,4.4466,0;5.7589,5.4319,0;6.337,5.0248,0;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;3.1657,-5.4288,0;-5.4208,1.4623,0;
Duplicates	ChEBI186748_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186748_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186748_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186748_s0.sdf