CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190821_s0 (104704)

Formula C₂₇H₃₂O₁₁

MW 532.54

InChIKey HNDBQUACGRMKES-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.31

logP 1.3762

PSA 172.21

MR 132.143

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.63044

PM7_Total_Energy_ev -6996.39695

PM7_Electronic_Energy_ev -69565.74492

PM7_Dipole_Debye 2.56129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 484.73

PM7_COSMO_Volue_cubic_ang 610.79

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 8.782

PM7_Global_Hardness_ev 4.391

PM7_Global_Softness_ev 0.2277385561375541

PM7_Chemical_Potential_ev -4.708

PM7_Electronigativity_ev 4.708

PM7_Back_Donation_Energy_ev -1.09775

PM7_Electrophilicity_ev 2.5239426098838535

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[(4~{S})-4-hydroxy-7-methoxy-2,2-dimethyl-6-(3-phenylpropanoyl)chroman-5-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)CCC(=O)c2c(cc3c(c2OC4C(C(C(C(O4)C(=O)O)O)O)O)C(CC(O3)(C)C)O)OC

Canonical_SMILES COc1cc2OC(C)(C)C[C@@H](c2c(c1C(=O)CCc1ccccc1)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C27H32O11/c1-27(2)12-15(29)19-17(38-27)11-16(35-3)18(14(28)10-9-13-7-5-4-6-8-13)23(19)36-26-22(32)20(30)21(31)24(37-26)25(33)34/h4-8,11,15,20-22,24,26,29-32H,9-10,12H2,1-3H3,(H,33,34)/f/h33H

InChI_3D 1S/C27H32O11/c1-27(2)12-15(29)19-17(38-27)11-16(35-3)18(14(28)10-9-13-7-5-4-6-8-13)23(19)36-26-22(32)20(30)21(31)24(37-26)25(33)34/h4-8,11,15,20-22,24,26,29-32H,9-10,12H2,1-3H3,(H,33,34)/t15-,20-,21+,22-,24+,26-/m0/s1

AuxInfo 1/1/N:23,24,25,1,2,3,4,5,26,27,6,15,9,13,16,11,10,7,8,19,18,20,12,17,14,21,22,28,33,35,34,36,29,32,38,37,31,30/E:(1,2)(5,6)(7,8)(33,34)/F:23,24,25,1,2,3,4,5,26,27,6,15,9,13,16,11,10,7,8,19,18,20,12,17,14,21,22,28,33,35,34,36,32,29,38,37,31,30/E:(1,2)(5,6)(7,8)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s7;;;s8s15;s14;s17;s18;s19;s20;s15;s22;s22;;s9;s13s26;d13;d14;s10s22;s17s21;s14;s16;s18;s19;s20;s12s21;s11s25;s1;s2;s3;s4;s5;s6;s15;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;/rC:-5.2081,1.9977,0;-5.2095,.9976,0;-4.3442,2.5014,0;-4.3383,.4963,0;-3.4729,2.0001,0;.868,1.5138,0;;1.736,-.0012,0;-3.4655,.995,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;-.8653,-.5013,0;.6281,-5.0139,0;3.4761,-.0036,0;2.6026,-.5032,0;-.3552,-4.832,0;-1.3459,-5.0021,0;-1.9831,-4.2313,0;-1.6396,-3.2922,0;-.6489,-3.122,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-.8705,2.5031,0;-2.5988,.4962,0;-1.732,-.0025,0;-.8639,-1.5013,0;1.2773,-4.2533,0;2.6052,1.5109,0;-.0017,-3.8911,0;.9622,-5.9564,0;3.7232,-1.8474,0;-2.867,-5.8674,0;-3.4956,-3.3511,0;-2.624,-3.116,0;.8671,-2.2478,0;-.8675,1.5031,0;-5.6414,2.247,0;-5.6425,.7476,0;-4.3456,3.0014,0;-4.339,-.0037,0;-3.041,2.252,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;-.3585,-5.332,0;-1.1775,-5.4729,0;-2.3066,-4.6126,0;-1.6379,-2.7922,0;-.8188,-2.6517,0;4.2913,1.7699,0;3.3526,2.1144,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-2.8482,.0629,0;-2.3494,.9296,0;-1.4827,.4309,0;-1.9814,-.4359,0;1.4539,-6.0474,0;3.5507,-2.3167,0;-2.8702,-6.3674,0;-3.9295,-3.5995,0;-2.7938,-2.6457,0;

Duplicates ChEBI190821_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190821_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190821_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190821_s0.sdf

Formula	C₂₇H₃₂O₁₁
MW	532.54
InChIKey	HNDBQUACGRMKES-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.31
logP	1.3762
PSA	172.21
MR	132.143
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.63044
PM7_Total_Energy_ev	-6996.39695
PM7_Electronic_Energy_ev	-69565.74492
PM7_Dipole_Debye	2.56129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	484.73
PM7_COSMO_Volue_cubic_ang	610.79
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	8.782
PM7_Global_Hardness_ev	4.391
PM7_Global_Softness_ev	0.2277385561375541
PM7_Chemical_Potential_ev	-4.708
PM7_Electronigativity_ev	4.708
PM7_Back_Donation_Energy_ev	-1.09775
PM7_Electrophilicity_ev	2.5239426098838535
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[(4~{S})-4-hydroxy-7-methoxy-2,2-dimethyl-6-(3-phenylpropanoyl)chroman-5-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)CCC(=O)c2c(cc3c(c2OC4C(C(C(C(O4)C(=O)O)O)O)O)C(CC(O3)(C)C)O)OC
Canonical_SMILES	COc1cc2OC(C)(C)C[C@@H](c2c(c1C(=O)CCc1ccccc1)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C27H32O11/c1-27(2)12-15(29)19-17(38-27)11-16(35-3)18(14(28)10-9-13-7-5-4-6-8-13)23(19)36-26-22(32)20(30)21(31)24(37-26)25(33)34/h4-8,11,15,20-22,24,26,29-32H,9-10,12H2,1-3H3,(H,33,34)/f/h33H
InChI_3D	1S/C27H32O11/c1-27(2)12-15(29)19-17(38-27)11-16(35-3)18(14(28)10-9-13-7-5-4-6-8-13)23(19)36-26-22(32)20(30)21(31)24(37-26)25(33)34/h4-8,11,15,20-22,24,26,29-32H,9-10,12H2,1-3H3,(H,33,34)/t15-,20-,21+,22-,24+,26-/m0/s1
AuxInfo	1/1/N:23,24,25,1,2,3,4,5,26,27,6,15,9,13,16,11,10,7,8,19,18,20,12,17,14,21,22,28,33,35,34,36,29,32,38,37,31,30/E:(1,2)(5,6)(7,8)(33,34)/F:23,24,25,1,2,3,4,5,26,27,6,15,9,13,16,11,10,7,8,19,18,20,12,17,14,21,22,28,33,35,34,36,32,29,38,37,31,30/E:(1,2)(5,6)(7,8)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s7;;;s8s15;s14;s17;s18;s19;s20;s15;s22;s22;;s9;s13s26;d13;d14;s10s22;s17s21;s14;s16;s18;s19;s20;s12s21;s11s25;s1;s2;s3;s4;s5;s6;s15;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;/rC:-5.2081,1.9977,0;-5.2095,.9976,0;-4.3442,2.5014,0;-4.3383,.4963,0;-3.4729,2.0001,0;.868,1.5138,0;;1.736,-.0012,0;-3.4655,.995,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;-.8653,-.5013,0;.6281,-5.0139,0;3.4761,-.0036,0;2.6026,-.5032,0;-.3552,-4.832,0;-1.3459,-5.0021,0;-1.9831,-4.2313,0;-1.6396,-3.2922,0;-.6489,-3.122,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-.8705,2.5031,0;-2.5988,.4962,0;-1.732,-.0025,0;-.8639,-1.5013,0;1.2773,-4.2533,0;2.6052,1.5109,0;-.0017,-3.8911,0;.9622,-5.9564,0;3.7232,-1.8474,0;-2.867,-5.8674,0;-3.4956,-3.3511,0;-2.624,-3.116,0;.8671,-2.2478,0;-.8675,1.5031,0;-5.6414,2.247,0;-5.6425,.7476,0;-4.3456,3.0014,0;-4.339,-.0037,0;-3.041,2.252,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;-.3585,-5.332,0;-1.1775,-5.4729,0;-2.3066,-4.6126,0;-1.6379,-2.7922,0;-.8188,-2.6517,0;4.2913,1.7699,0;3.3526,2.1144,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-2.8482,.0629,0;-2.3494,.9296,0;-1.4827,.4309,0;-1.9814,-.4359,0;1.4539,-6.0474,0;3.5507,-2.3167,0;-2.8702,-6.3674,0;-3.9295,-3.5995,0;-2.7938,-2.6457,0;
Duplicates	ChEBI190821_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190821_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190821_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190821_s0.sdf