CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185723_s0 (100321)

Formula C₁₆H₂₀O₁₀

MW 372.33

InChIKey XLGHKCJNNRHKIX-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.12

logP -1.2312

PSA 162.98

MR 83.8922

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.6336

PM7_Total_Energy_ev -5188.19216

PM7_Electronic_Energy_ev -40819.56763

PM7_Dipole_Debye 3.48525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.11

PM7_LUMO_Energy_ev -0.006

PM7_COSMO_Area_square_ang 330.97

PM7_COSMO_Volue_cubic_ang 418.08

PM7_Electron_Affinity_ev 0.006

PM7_Ionization_Energy_ev 9.11

PM7_Energy_Gap_ev 9.104

PM7_Global_Hardness_ev 4.552

PM7_Global_Softness_ev 0.21968365553602812

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -1.138

PM7_Electrophilicity_ev 2.2820039543057997

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[3-(3-hydroxy-5-methoxy-phenyl)propanoyloxy]tetrahydropyran-2-carboxylic acid

SMILES c1c(cc(cc1O)OC)CCC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES COc1cc(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)cc(c1)O

InChI 1/C16H20O10/c1-24-9-5-7(4-8(17)6-9)2-3-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h4-6,11-14,16-17,19-21H,2-3H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C16H20O10/c1-24-9-5-7(4-8(17)6-9)2-3-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h4-6,11-14,16-17,19-21H,2-3H2,1H3,(H,22,23)/t11-,12-,13-,14-,16+/m0/s1

AuxInfo 1/1/N:14,15,16,1,2,3,4,5,6,8,11,10,12,9,7,13,20,18,23,22,24,17,21,25,26,19/E:(22,23)/F:14,15,16,1,2,3,4,5,6,8,11,10,12,9,7,13,20,18,23,22,24,21,17,25,26,19/rA:46cCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;s9;s10;s11;s12;;s4;s8s15;d7;d8;s9s13;s5;s7;s10;s11;s12;s6s14;s8s13;s1;s2;s3;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s20;s21;s22;s23;s24;/rC:-1.1287,5.8246,0;-1.731,4.1974,0;-2.8391,5.5325,0;-.9575,4.8394,0;-2.0656,6.1744,0;-2.6757,4.5407,0;-2.5903,1.1954,0;.5734,3.2096,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-4.3831,4.2491,0;-.0192,4.4937,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;-2.2325,7.1604,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-3.4452,3.902,0;1.2132,2.441,0;-.744,6.144,0;-1.6454,3.7048,0;-3.3075,5.7074,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-4.2095,4.718,0;-4.5566,3.7802,0;-4.852,4.4227,0;.1537,4.9628,0;-.192,4.0245,0;1.092,4.6171,0;1.3883,3.9751,0;-2.7012,7.3346,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI185723_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185723_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185723_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185723_s0.sdf

Formula	C₁₆H₂₀O₁₀
MW	372.33
InChIKey	XLGHKCJNNRHKIX-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.12
logP	-1.2312
PSA	162.98
MR	83.8922
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.6336
PM7_Total_Energy_ev	-5188.19216
PM7_Electronic_Energy_ev	-40819.56763
PM7_Dipole_Debye	3.48525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.11
PM7_LUMO_Energy_ev	-0.006
PM7_COSMO_Area_square_ang	330.97
PM7_COSMO_Volue_cubic_ang	418.08
PM7_Electron_Affinity_ev	0.006
PM7_Ionization_Energy_ev	9.11
PM7_Energy_Gap_ev	9.104
PM7_Global_Hardness_ev	4.552
PM7_Global_Softness_ev	0.21968365553602812
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-1.138
PM7_Electrophilicity_ev	2.2820039543057997
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[3-(3-hydroxy-5-methoxy-phenyl)propanoyloxy]tetrahydropyran-2-carboxylic acid
SMILES	c1c(cc(cc1O)OC)CCC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	COc1cc(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)cc(c1)O
InChI	1/C16H20O10/c1-24-9-5-7(4-8(17)6-9)2-3-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h4-6,11-14,16-17,19-21H,2-3H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C16H20O10/c1-24-9-5-7(4-8(17)6-9)2-3-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h4-6,11-14,16-17,19-21H,2-3H2,1H3,(H,22,23)/t11-,12-,13-,14-,16+/m0/s1
AuxInfo	1/1/N:14,15,16,1,2,3,4,5,6,8,11,10,12,9,7,13,20,18,23,22,24,17,21,25,26,19/E:(22,23)/F:14,15,16,1,2,3,4,5,6,8,11,10,12,9,7,13,20,18,23,22,24,21,17,25,26,19/rA:46cCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;s9;s10;s11;s12;;s4;s8s15;d7;d8;s9s13;s5;s7;s10;s11;s12;s6s14;s8s13;s1;s2;s3;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s20;s21;s22;s23;s24;/rC:-1.1287,5.8246,0;-1.731,4.1974,0;-2.8391,5.5325,0;-.9575,4.8394,0;-2.0656,6.1744,0;-2.6757,4.5407,0;-2.5903,1.1954,0;.5734,3.2096,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-4.3831,4.2491,0;-.0192,4.4937,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;-2.2325,7.1604,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-3.4452,3.902,0;1.2132,2.441,0;-.744,6.144,0;-1.6454,3.7048,0;-3.3075,5.7074,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-4.2095,4.718,0;-4.5566,3.7802,0;-4.852,4.4227,0;.1537,4.9628,0;-.192,4.0245,0;1.092,4.6171,0;1.3883,3.9751,0;-2.7012,7.3346,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI185723_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185723_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185723_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185723_s0.sdf