CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184294_s0 (99036)

Formula C₁₅H₁₈O₁₀

MW 358.3

InChIKey YQVXGKMAOHDYLZ-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.86

logP -1.5342

PSA 173.98

MR 79.4232

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.32627

PM7_Total_Energy_ev -5038.62363

PM7_Electronic_Energy_ev -37293.43028

PM7_Dipole_Debye 4.07504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 327.15

PM7_COSMO_Volue_cubic_ang 393.23

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 9.017

PM7_Global_Hardness_ev 4.5085

PM7_Global_Softness_ev 0.22180326050792948

PM7_Chemical_Potential_ev -4.5325

PM7_Electronigativity_ev 4.5325

PM7_Back_Donation_Energy_ev -1.127125

PM7_Electrophilicity_ev 2.2783138793390263

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

SMILES c1cc(cc(c1CCC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O

Canonical_SMILES O=C(O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)CCc1ccc(cc1O)O

InChI 1/C15H18O10/c16-7-3-1-6(8(17)5-7)2-4-9(18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-17,19-21H,2,4H2,(H,22,23)/f/h22H

InChI_3D 1S/C15H18O10/c16-7-3-1-6(8(17)5-7)2-4-9(18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-17,19-21H,2,4H2,(H,22,23)/t10-,11-,12-,13-,15+/m0/s1

AuxInfo 1/1/N:1,14,2,15,3,4,5,6,8,11,10,12,9,7,13,19,20,17,23,22,24,16,21,25,18/E:(22,23)/F:1,14,2,15,3,4,5,6,8,11,10,12,9,7,13,19,20,17,23,22,24,21,16,25,18/rA:43cCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s7;s9;s10;s11;s12;s4;s8s14;d7;d8;s9s13;s5;s6;s7;s10;s11;s12;s8s13;s1;s2;s3;s9;s10;s11;s12;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;/rC:2.6017,6.1924,0;2.9475,7.1307,0;1.3211,7.7353,0;1.6106,6.0246,0;2.3122,7.903,0;.9652,6.7952,0;-2.5903,1.1954,0;.5734,3.2096,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.2649,5.0863,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;2.662,8.8398,0;-.0207,6.6284,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;2.921,5.8076,0;3.4405,7.2141,0;1.0035,8.1215,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.734,4.9134,0;.7957,5.2591,0;.45,4.3208,0;1.3883,3.9751,0;2.3438,9.2255,0;-.195,6.1597,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI184294_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184294_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184294_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184294_s0.sdf

Formula	C₁₅H₁₈O₁₀
MW	358.3
InChIKey	YQVXGKMAOHDYLZ-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.86
logP	-1.5342
PSA	173.98
MR	79.4232
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.32627
PM7_Total_Energy_ev	-5038.62363
PM7_Electronic_Energy_ev	-37293.43028
PM7_Dipole_Debye	4.07504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	327.15
PM7_COSMO_Volue_cubic_ang	393.23
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	9.017
PM7_Global_Hardness_ev	4.5085
PM7_Global_Softness_ev	0.22180326050792948
PM7_Chemical_Potential_ev	-4.5325
PM7_Electronigativity_ev	4.5325
PM7_Back_Donation_Energy_ev	-1.127125
PM7_Electrophilicity_ev	2.2783138793390263
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-[3-(2,4-dihydroxyphenyl)propanoyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1CCC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O
Canonical_SMILES	O=C(O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)CCc1ccc(cc1O)O
InChI	1/C15H18O10/c16-7-3-1-6(8(17)5-7)2-4-9(18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-17,19-21H,2,4H2,(H,22,23)/f/h22H
InChI_3D	1S/C15H18O10/c16-7-3-1-6(8(17)5-7)2-4-9(18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-17,19-21H,2,4H2,(H,22,23)/t10-,11-,12-,13-,15+/m0/s1
AuxInfo	1/1/N:1,14,2,15,3,4,5,6,8,11,10,12,9,7,13,19,20,17,23,22,24,16,21,25,18/E:(22,23)/F:1,14,2,15,3,4,5,6,8,11,10,12,9,7,13,19,20,17,23,22,24,21,16,25,18/rA:43cCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s7;s9;s10;s11;s12;s4;s8s14;d7;d8;s9s13;s5;s6;s7;s10;s11;s12;s8s13;s1;s2;s3;s9;s10;s11;s12;s13;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;/rC:2.6017,6.1924,0;2.9475,7.1307,0;1.3211,7.7353,0;1.6106,6.0246,0;2.3122,7.903,0;.9652,6.7952,0;-2.5903,1.1954,0;.5734,3.2096,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.2649,5.0863,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;2.662,8.8398,0;-.0207,6.6284,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;2.921,5.8076,0;3.4405,7.2141,0;1.0035,8.1215,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.734,4.9134,0;.7957,5.2591,0;.45,4.3208,0;1.3883,3.9751,0;2.3438,9.2255,0;-.195,6.1597,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI184294_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184294_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184294_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184294_s0.sdf