CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190808_s0 (104694)

Formula C₂₇H₃₂O₁₆

MW 612.54

InChIKey FSDHPPNQUNUMCQ-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 16

HB_Donor 11

HB_Acceptor 13

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -3.38

logP -2.5952

PSA 284.36

MR 139.374

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -648.1021

PM7_Total_Energy_ev -8473.0503

PM7_Electronic_Energy_ev -88657.06497

PM7_Dipole_Debye 3.83078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 502.86

PM7_COSMO_Volue_cubic_ang 656.1

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -5.078

PM7_Electronigativity_ev 5.078

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 3.1538752446183955

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[3,5-dihydroxy-2-[3-(3-hydroxyphenyl)propanoyl]-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc(c1)O)CCC(=O)c2c(cc(c(c2OC3C(C(C(C(O3)C(=O)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c(c1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)C(=O)CCc1cccc(c1)O)O

InChI 1/C27H32O16/c28-8-14-17(33)18(34)20(36)24(41-14)16-13(32)7-12(31)15(11(30)5-4-9-2-1-3-10(29)6-9)23(16)42-27-22(38)19(35)21(37)25(43-27)26(39)40/h1-3,6-7,14,17-22,24-25,27-29,31-38H,4-5,8H2,(H,39,40)/f/h39H

InChI_3D 1S/C27H32O16/c28-8-14-17(33)18(34)20(36)24(41-14)16-13(32)7-12(31)15(11(30)5-4-9-2-1-3-10(29)6-9)23(16)42-27-22(38)19(35)21(37)25(43-27)26(39)40/h1-3,6-7,14,17-22,24-25,27-29,31-38H,4-5,8H2,(H,39,40)/t14-,17-,18-,19+,20+,21-,22+,24-,25-,27+/m1/s1

AuxInfo 1/1/N:1,2,3,25,26,4,5,27,8,9,13,10,11,23,6,7,21,19,20,17,18,22,12,15,16,14,24,42,32,28,33,34,40,38,39,36,37,41,29,35,30,43,31/E:(39,40)/F:1,2,3,25,26,4,5,27,8,9,13,10,11,23,6,7,21,19,20,17,18,22,12,15,16,14,24,42,32,28,33,34,40,38,39,36,37,41,35,29,30,43,31/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d5s6;s5d7;d6s7;s6;;s7;s14;s15;s16;s17;s18;s19;s20;s21;s22;s8;s13s25;s23;d13;d14;s15s23;s16s24;s9;s10;s11;s14;s17;s18;s19;s20;s21;s22;s27;s12s24;s1;s2;s3;s4;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:-8.8498,-.764,0;-7.8636,-.5985,0;-9.1987,-1.7067,0;-7.5715,-2.3089,0;-4.2202,1.7905,0;-3.9205,.0815,0;-2.5903,1.1954,0;-7.2227,-1.3662,0;-8.5613,-2.4839,0;-4.5659,.8522,0;-3.2357,1.9661,0;-2.9294,.2492,0;-4.2662,-.8568,0;.0332,-5.2064,0;-.8675,1.5027,0;-1.0825,-3.8581,0;-.8675,.4975,0;-1.7324,-4.6249,0;;-2.7158,-4.4436,0;.8675,.4975,0;-3.0559,-3.5032,0;.8675,1.5027,0;-2.406,-2.7363,0;-6.2372,-1.1964,0;-5.2517,-1.0266,0;1.4725,3.1448,0;-3.6264,-1.6254,0;1.0191,-5.0395,0;0,2.0104,0;-1.416,-2.9099,0;-8.9084,-3.4218,0;-5.5511,.6809,0;-2.8941,2.9059,0;-.3153,-6.1437,0;-1.2077,-.4429,0;-2.3422,-6.2653,0;1.1236,-1.3417,0;-4.4404,-4.7407,0;2.5912,.7997,0;-3.6957,-2.7346,0;1.8182,4.0831,0;-1.8059,-1.0925,0;-9.1686,-.3788,0;-7.69,-.1296,0;-9.6918,-1.7894,0;-7.2511,-2.6927,0;-4.5412,2.1739,0;-1.0404,1.9719,0;-.6472,-3.6119,0;-1.36,.5838,0;-1.3008,-4.8775,0;-.321,-.3833,0;-2.7188,-4.9436,0;1.0376,.0273,0;-3.4897,-3.7519,0;1.3597,1.4149,0;-2.8383,-2.4851,0;-6.1523,-1.6891,0;-6.3221,-.7036,0;-5.3366,-.5339,0;-5.1668,-1.5194,0;1.0033,3.3177,0;1.9417,2.9719,0;-9.4013,-3.5059,0;-5.8716,1.0647,0;-2.4017,2.993,0;.0034,-6.5289,0;-.8856,-.8253,0;-2.0234,-6.6505,0;.9521,-1.8113,0;-4.6133,-5.2098,0;2.9122,.4164,0;-4.1884,-2.8195,0;1.4983,4.4674,0;

Duplicates ChEBI190808_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190808_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190808_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190808_s0.sdf

Formula	C₂₇H₃₂O₁₆
MW	612.54
InChIKey	FSDHPPNQUNUMCQ-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	16
HB_Donor	11
HB_Acceptor	13
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-3.38
logP	-2.5952
PSA	284.36
MR	139.374
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-648.1021
PM7_Total_Energy_ev	-8473.0503
PM7_Electronic_Energy_ev	-88657.06497
PM7_Dipole_Debye	3.83078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	502.86
PM7_COSMO_Volue_cubic_ang	656.1
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-5.078
PM7_Electronigativity_ev	5.078
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	3.1538752446183955
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[3,5-dihydroxy-2-[3-(3-hydroxyphenyl)propanoyl]-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1)O)CCC(=O)c2c(cc(c(c2OC3C(C(C(C(O3)C(=O)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c(c1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)C(=O)CCc1cccc(c1)O)O
InChI	1/C27H32O16/c28-8-14-17(33)18(34)20(36)24(41-14)16-13(32)7-12(31)15(11(30)5-4-9-2-1-3-10(29)6-9)23(16)42-27-22(38)19(35)21(37)25(43-27)26(39)40/h1-3,6-7,14,17-22,24-25,27-29,31-38H,4-5,8H2,(H,39,40)/f/h39H
InChI_3D	1S/C27H32O16/c28-8-14-17(33)18(34)20(36)24(41-14)16-13(32)7-12(31)15(11(30)5-4-9-2-1-3-10(29)6-9)23(16)42-27-22(38)19(35)21(37)25(43-27)26(39)40/h1-3,6-7,14,17-22,24-25,27-29,31-38H,4-5,8H2,(H,39,40)/t14-,17-,18-,19+,20+,21-,22+,24-,25-,27+/m1/s1
AuxInfo	1/1/N:1,2,3,25,26,4,5,27,8,9,13,10,11,23,6,7,21,19,20,17,18,22,12,15,16,14,24,42,32,28,33,34,40,38,39,36,37,41,29,35,30,43,31/E:(39,40)/F:1,2,3,25,26,4,5,27,8,9,13,10,11,23,6,7,21,19,20,17,18,22,12,15,16,14,24,42,32,28,33,34,40,38,39,36,37,41,35,29,30,43,31/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d5s6;s5d7;d6s7;s6;;s7;s14;s15;s16;s17;s18;s19;s20;s21;s22;s8;s13s25;s23;d13;d14;s15s23;s16s24;s9;s10;s11;s14;s17;s18;s19;s20;s21;s22;s27;s12s24;s1;s2;s3;s4;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:-8.8498,-.764,0;-7.8636,-.5985,0;-9.1987,-1.7067,0;-7.5715,-2.3089,0;-4.2202,1.7905,0;-3.9205,.0815,0;-2.5903,1.1954,0;-7.2227,-1.3662,0;-8.5613,-2.4839,0;-4.5659,.8522,0;-3.2357,1.9661,0;-2.9294,.2492,0;-4.2662,-.8568,0;.0332,-5.2064,0;-.8675,1.5027,0;-1.0825,-3.8581,0;-.8675,.4975,0;-1.7324,-4.6249,0;;-2.7158,-4.4436,0;.8675,.4975,0;-3.0559,-3.5032,0;.8675,1.5027,0;-2.406,-2.7363,0;-6.2372,-1.1964,0;-5.2517,-1.0266,0;1.4725,3.1448,0;-3.6264,-1.6254,0;1.0191,-5.0395,0;0,2.0104,0;-1.416,-2.9099,0;-8.9084,-3.4218,0;-5.5511,.6809,0;-2.8941,2.9059,0;-.3153,-6.1437,0;-1.2077,-.4429,0;-2.3422,-6.2653,0;1.1236,-1.3417,0;-4.4404,-4.7407,0;2.5912,.7997,0;-3.6957,-2.7346,0;1.8182,4.0831,0;-1.8059,-1.0925,0;-9.1686,-.3788,0;-7.69,-.1296,0;-9.6918,-1.7894,0;-7.2511,-2.6927,0;-4.5412,2.1739,0;-1.0404,1.9719,0;-.6472,-3.6119,0;-1.36,.5838,0;-1.3008,-4.8775,0;-.321,-.3833,0;-2.7188,-4.9436,0;1.0376,.0273,0;-3.4897,-3.7519,0;1.3597,1.4149,0;-2.8383,-2.4851,0;-6.1523,-1.6891,0;-6.3221,-.7036,0;-5.3366,-.5339,0;-5.1668,-1.5194,0;1.0033,3.3177,0;1.9417,2.9719,0;-9.4013,-3.5059,0;-5.8716,1.0647,0;-2.4017,2.993,0;.0034,-6.5289,0;-.8856,-.8253,0;-2.0234,-6.6505,0;.9521,-1.8113,0;-4.6133,-5.2098,0;2.9122,.4164,0;-4.1884,-2.8195,0;1.4983,4.4674,0;
Duplicates	ChEBI190808_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190808_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190808_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190808_s0.sdf